From a5ca5b9e96495bff2632f4e6cb4afe89283b9656 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 19 Nov 2020 10:13:45 -0500 Subject: [PATCH 001/285] Test saving the unit cell from DCD shape matrix directly. --- src/Box.cpp | 66 ++++++++++++++++++++++++++++++++++++++++-- src/Box.h | 6 ++++ src/Traj_CharmmDcd.cpp | 17 ++++++----- src/Traj_CharmmDcd.h | 2 +- 4 files changed, 80 insertions(+), 11 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 167498d949..2bf61f61b5 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -4,7 +4,9 @@ #include "CpptrajStdio.h" // CONSTRUCTOR -Box::Box() : btype_(NOBOX) //, debug_(0) +Box::Box() : + btype_(NOBOX), + cellVolume_(0) //, debug_(0) { box_[0] = 0; box_[1] = 0; @@ -24,7 +26,11 @@ Box::Box(const float* bIn) { SetBox( bIn ); } Box::Box(Matrix_3x3 const& ucell) { SetBox( ucell ); } // COPY CONSTRUCTOR -Box::Box(const Box& rhs) : btype_(rhs.btype_) //, debug_(rhs.debug_) +Box::Box(const Box& rhs) : + btype_(rhs.btype_), + unitCell_(rhs.unitCell_), + fracCell_(rhs.fracCell_), + cellVolume_(rhs.cellVolume_) //, debug_(rhs.debug_) { box_[0] = rhs.box_[0]; box_[1] = rhs.box_[1]; @@ -45,6 +51,9 @@ Box &Box::operator=(const Box& rhs) { box_[3] = rhs.box_[3]; box_[4] = rhs.box_[4]; box_[5] = rhs.box_[5]; + unitCell_ = rhs.unitCell_; + fracCell_ = rhs.fracCell_; + cellVolume_ = rhs.cellVolume_; return *this; } @@ -254,11 +263,62 @@ void Box::SetBoxType() { } } +double Box::CalcFrac(Matrix_3x3& recip, Matrix_3x3 const& ucell) { + // Get reciprocal vectors + double u23x = ucell[4]*ucell[8] - ucell[5]*ucell[7]; + double u23y = ucell[5]*ucell[6] - ucell[3]*ucell[8]; + double u23z = ucell[3]*ucell[7] - ucell[4]*ucell[6]; + double u31x = ucell[7]*ucell[2] - ucell[8]*ucell[1]; + double u31y = ucell[8]*ucell[0] - ucell[6]*ucell[2]; + double u31z = ucell[6]*ucell[1] - ucell[7]*ucell[0]; + double u12x = ucell[1]*ucell[5] - ucell[2]*ucell[4]; + double u12y = ucell[2]*ucell[3] - ucell[0]*ucell[5]; + double u12z = ucell[0]*ucell[4] - ucell[1]*ucell[3]; + double volume = ucell[0]*u23x + ucell[1]*u23y + ucell[2]*u23z; + double onevolume = 1.0 / volume; + + recip[0] = u23x*onevolume; + recip[1] = u23y*onevolume; + recip[2] = u23z*onevolume; + recip[3] = u31x*onevolume; + recip[4] = u31y*onevolume; + recip[5] = u31z*onevolume; + recip[6] = u12x*onevolume; + recip[7] = u12y*onevolume; + recip[8] = u12z*onevolume; + + return volume; +} + +void Box::SetUcellFromShapeMatrix(const double* shape) { + unitCell_[0] = shape[0]; + unitCell_[1] = shape[1]; + unitCell_[2] = shape[3]; + + unitCell_[3] = shape[1]; + unitCell_[4] = shape[2]; + unitCell_[5] = shape[4]; + + unitCell_[6] = shape[3]; + unitCell_[7] = shape[4]; + unitCell_[8] = shape[5]; + + ShapeToUcell(box_, shape); + + cellVolume_ = CalcFrac(fracCell_, unitCell_); + + SetBoxType(); +} + // Box::ToRecip() /** Use box coordinates to calculate unit cell and fractional matrix for use * with imaging routines. Return cell volume. */ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { + ucell = unitCell_; + recip = fracCell_; + return cellVolume_; +/* double u12x,u12y,u12z; double u23x,u23y,u23z; double u31x,u31y,u31z; @@ -302,7 +362,7 @@ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { recip[7] = u12y*onevolume; recip[8] = u12z*onevolume; - return volume; + return volume;*/ } // Box::UnitCell() diff --git a/src/Box.h b/src/Box.h index b5db28cbcc..a2bfc58817 100644 --- a/src/Box.h +++ b/src/Box.h @@ -19,6 +19,8 @@ class Box { const char* TypeName() const { return BoxNames_[btype_]; } + void SetUcellFromShapeMatrix(const double*); + void SetBetaLengths(double,double,double,double); void SetBox(const double*); void SetBox(const float*); @@ -67,6 +69,7 @@ class Box { static inline bool IsTruncOct(double); static inline bool BadTruncOctAngle(double); static inline bool IsAngle(double,double); + static inline double CalcFrac(Matrix_3x3&, Matrix_3x3 const&); void SetBoxType(); static const double TRUNCOCTBETA_; @@ -78,5 +81,8 @@ class Box { //int debug_; // TODO: Replace with ifdefs or just comment out? BoxType btype_; ///< Box type double box_[6]; ///< Box X Y Z alpha beta gamma + Matrix_3x3 unitCell_; ///< Unit cell (Cartesian) matrix + Matrix_3x3 fracCell_; ///< Fractional coord. cell matrix + double cellVolume_; }; #endif diff --git a/src/Traj_CharmmDcd.cpp b/src/Traj_CharmmDcd.cpp index 7a608ef72a..a7fe36b7dd 100644 --- a/src/Traj_CharmmDcd.cpp +++ b/src/Traj_CharmmDcd.cpp @@ -282,15 +282,16 @@ int Traj_CharmmDcd::setupTrajin(FileName const& fname, Topology* trajParm) mprintf("Warning: bzip2 files. Cannot check # of frames. Will try to read %i\n",dcdframes_); } // Load box info so that it can be checked. - double box[6]; - memset( box, 0, 6*sizeof(double)); + //double box[6]; + //memset( box, 0, 6*sizeof(double)); + Box box; if (boxBytes_) { if (charmmCellType_ == SHAPE) mprintf("\tVersion >= 22; assuming shape matrix is stored.\n"); if (ReadBox( box )) return TRAJIN_ERR; } // Set traj info: No velocity, temperature, or time. - SetCoordInfo( CoordinateInfo( Box(box), false, false, false ) ); + SetCoordInfo( CoordinateInfo( box, false, false, false ) ); // If there are fixed atoms read the first frame now // TODO: Deal with fixed atoms closeTraj(); @@ -503,14 +504,15 @@ static inline double CosRadToDeg( double BoxInRad ) { } // Traj_CharmmDcd::ReadBox() -int Traj_CharmmDcd::ReadBox(double* box) { +int Traj_CharmmDcd::ReadBox(Box& boxOut) { double boxtmp[6]; if ( ReadBlock(48) < 0) return 1; file_.Read(boxtmp, sizeof(double)*6); if (isBigEndian_) endian_swap8(boxtmp,6); if ( ReadBlock(-1) < 0) return 1; if (charmmCellType_ == SHAPE) { - Box::ShapeToUcell(box, boxtmp); + boxOut.SetUcellFromShapeMatrix( boxtmp ); + //Box::ShapeToUcell(box, boxtmp); /* mprintf("\nDEBUG: Original matrix: %g %g %g %g %g %g\n", boxtmp[0], boxtmp[1], boxtmp[2], boxtmp[3], boxtmp[4], boxtmp[5]); @@ -527,6 +529,7 @@ int Traj_CharmmDcd::ReadBox(double* box) { */ } else { // Box lengths + double box[6]; //FIXME box[0] = boxtmp[0]; box[1] = boxtmp[2]; box[2] = boxtmp[5]; @@ -593,7 +596,7 @@ int Traj_CharmmDcd::readFrame(int set, Frame& frameIn) { seekToFrame( set ); // Load box info if (boxBytes_ != 0) { - if (ReadBox( frameIn.bAddress() )) return 1; + if (ReadBox( frameIn.SetBox() )) return 1; } return readXYZ(frameIn.xAddress()); } @@ -603,7 +606,7 @@ int Traj_CharmmDcd::readVelocity(int set, Frame& frameIn) { seekToFrame( set ); // Load box info if (boxBytes_ != 0) { - if (ReadBox( frameIn.bAddress() )) return 1; + if (ReadBox( frameIn.SetBox() )) return 1; } return readXYZ(frameIn.vAddress()); } diff --git a/src/Traj_CharmmDcd.h b/src/Traj_CharmmDcd.h index 9bc46c587e..6c397e47e2 100644 --- a/src/Traj_CharmmDcd.h +++ b/src/Traj_CharmmDcd.h @@ -38,7 +38,7 @@ class Traj_CharmmDcd : public TrajectoryIO { int WriteBlock(int); void AllocateCoords(); int readDcdHeader(); - int ReadBox(double*); + int ReadBox(Box&); int writeDcdHeader(); inline void seekToFrame(int); inline int readXYZ(double*); From 8e1b5053bfdf9945acce34ef4711da97d32e767a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 19 Nov 2020 12:30:10 -0500 Subject: [PATCH 002/285] Sync ucell and frac matrices, and volume --- src/Box.cpp | 3 +++ src/Matrix_3x3.cpp | 6 ++++++ src/Matrix_3x3.h | 6 ++++++ 3 files changed, 15 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 2bf61f61b5..5a5f44ddba 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -459,6 +459,9 @@ void Box::swap(Box& rhs) { int Box::SyncBox(Parallel::Comm const& commIn) { commIn.MasterBcast( &btype_, 1, MPI_INT ); commIn.MasterBcast( box_, 6, MPI_DOUBLE ); + unitCell_.SyncMatrix( commIn ); + fracCell_.SyncMatrix( commIn ); + commIn.MasterBcast( &cellVolume_, 1, MPI_DOUBLE ); return 0; } #endif diff --git a/src/Matrix_3x3.cpp b/src/Matrix_3x3.cpp index d0da58d582..e01a2d80aa 100644 --- a/src/Matrix_3x3.cpp +++ b/src/Matrix_3x3.cpp @@ -516,3 +516,9 @@ Vec3 Matrix_3x3::AxisOfRotation(double theta) { } return Vec3(0.0, 0.0, 0.0); } + +#ifdef MPI +void Matrix_3x3::SyncMatrix(Parallel::Comm const& commIn) { + commIn.MasterBcast( M_, 9, MPI_DOUBLE ); +} +#endif diff --git a/src/Matrix_3x3.h b/src/Matrix_3x3.h index 614d5f3896..f91ea43a58 100644 --- a/src/Matrix_3x3.h +++ b/src/Matrix_3x3.h @@ -1,6 +1,9 @@ #ifndef INC_MATRIX_3X3_H #define INC_MATRIX_3X3_H #include "Vec3.h" +#ifdef MPI +#include "Parallel.h" +#endif class Matrix_3x3 { public: Matrix_3x3() {} @@ -85,6 +88,9 @@ class Matrix_3x3 { // TODO: Get rid of this const double* Dptr() const { return M_; } double* Dptr() { return M_; } +# ifdef MPI + void SyncMatrix(Parallel::Comm const&); +# endif private: double M_[9]; // The following three variables are set during Diagonalize_Sort. They From 3f6f0d154a923c244bcdd0355bba6bf9cea2e9a8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 20 Nov 2020 10:28:32 -0500 Subject: [PATCH 003/285] Start rewriting the box class with the aim being unit cell and frac are always calculated along with xyz abg. The xyz abg array is no longer the main way to represent the unit cell. --- src/Box.cpp | 446 +++++++++++++++++++++++++++++----------------------- src/Box.h | 96 ++++++----- 2 files changed, 305 insertions(+), 237 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 5a5f44ddba..58d2964962 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -16,6 +16,7 @@ Box::Box() : box_[5] = 0; } +/* Box::Box(const double* bIn) //: debug_(0) { SetBox( bIn ); @@ -24,6 +25,7 @@ Box::Box(const double* bIn) //: debug_(0) Box::Box(const float* bIn) { SetBox( bIn ); } Box::Box(Matrix_3x3 const& ucell) { SetBox( ucell ); } +*/ // COPY CONSTRUCTOR Box::Box(const Box& rhs) : @@ -41,7 +43,7 @@ Box::Box(const Box& rhs) : } // Assignment -Box &Box::operator=(const Box& rhs) { +Box& Box::operator=(const Box& rhs) { if (&rhs == this) return *this; //debug_ = rhs.debug_; btype_ = rhs.btype_; @@ -57,6 +59,47 @@ Box &Box::operator=(const Box& rhs) { return *this; } +/* +static inline void dswap(double& d1, double& d2) { + double dtemp = d1; + d1 = d2; + d2 = dtemp; +} + +static inline void bswap(Box::BoxType& b1, Box::BoxType& b2) { + Box::BoxType btemp = b1; + b1 = b2; + b2 = btemp; +} + +void Box::swap(Box& rhs) { + bswap( btype_, rhs.btype_ ); + dswap( box_[0], rhs.box_[0] ); + dswap( box_[1], rhs.box_[1] ); + dswap( box_[2], rhs.box_[2] ); + dswap( box_[3], rhs.box_[3] ); + dswap( box_[4], rhs.box_[4] ); + dswap( box_[5], rhs.box_[5] ); + for (int i=0; i<9; i++) { + dswap(unitCell_[i], rhs.unitCell_[i]); + dswap(fracCell_[i], rhs.fracCell_[i]); + } + dswap(cellVolume_, rhs.cellVolume_); +} +*/ + +#ifdef MPI +int Box::SyncBox(Parallel::Comm const& commIn) { + commIn.MasterBcast( &btype_, 1, MPI_INT ); + commIn.MasterBcast( box_, 6, MPI_DOUBLE ); + unitCell_.SyncMatrix( commIn ); + fracCell_.SyncMatrix( commIn ); + commIn.MasterBcast( &cellVolume_, 1, MPI_DOUBLE ); + return 0; +} +#endif + +// ----------------------------------------------------------------------------- const double Box::TRUNCOCTBETA_ = 2.0*acos(1.0/sqrt(3.0))*Constants::RADDEG; /** This value is chosen so that TRUNCOCTBETA_ - TruncOctDelta_ is just @@ -76,106 +119,7 @@ const char* Box::BoxNames_[] = { "None", "Orthogonal", "Trunc. Oct.", "Rhombic Dodec.", "Non-orthogonal" }; -// Box::SetBetaLengths() -void Box::SetBetaLengths(double beta, double xin, double yin, double zin) { - box_[0] = xin; - box_[1] = yin; - box_[2] = zin; - box_[3] = 0; - box_[4] = beta; - box_[5] = 0; - SetBoxType(); -} - -/** Set box from double[6] array */ -void Box::SetBox(const double* xyzabg) { - if (xyzabg == 0) { - mprinterr("Error: SetBox: Input array is null\n"); - return; - } - box_[0] = xyzabg[0]; - box_[1] = xyzabg[1]; - box_[2] = xyzabg[2]; - box_[3] = xyzabg[3]; - box_[4] = xyzabg[4]; - box_[5] = xyzabg[5]; - SetBoxType(); -} - -/** Set box from float[6] array */ -void Box::SetBox(const float* xyzabg) { - if (xyzabg == 0) { - mprinterr("Error: Box input array is null\n"); - return; - } - box_[0] = (double)xyzabg[0]; - box_[1] = (double)xyzabg[1]; - box_[2] = (double)xyzabg[2]; - box_[3] = (double)xyzabg[3]; - box_[4] = (double)xyzabg[4]; - box_[5] = (double)xyzabg[5]; - SetBoxType(); -} - -/** Set box from unit cell matrix. */ -void Box::SetBox(Matrix_3x3 const& ucell) { - Vec3 x_axis = ucell.Row1(); - Vec3 y_axis = ucell.Row2(); - Vec3 z_axis = ucell.Row3(); - box_[0] = x_axis.Normalize(); // A - box_[1] = y_axis.Normalize(); // B - box_[2] = z_axis.Normalize(); // C - box_[3] = y_axis.Angle( z_axis ) * Constants::RADDEG; // alpha - box_[4] = x_axis.Angle( z_axis ) * Constants::RADDEG; // beta - box_[5] = x_axis.Angle( y_axis ) * Constants::RADDEG; // gamma - SetBoxType(); -} - -void Box::SetBox(float A, float B, float C, float alpha, float beta, float gamma) -{ - box_[0] = A; - box_[1] = B; - box_[2] = C; - box_[3] = alpha; - box_[4] = beta; - box_[5] = gamma; - SetBoxType(); -} -// Box::SetTruncOct() -/** Set as truncated octahedron with all lengths set to whatever X is. */ -void Box::SetTruncOct() { - box_[1] = box_[0]; - box_[2] = box_[0]; - box_[3] = TRUNCOCTBETA_; - box_[4] = TRUNCOCTBETA_; - box_[5] = TRUNCOCTBETA_; - btype_ = TRUNCOCT; - mprintf("Info: Setting box to be perfect truncated octahedron (a=b=g=%g)\n", box_[3]); -} - -// Box::SetNoBox() -void Box::SetNoBox() { - box_[0] = 0; - box_[1] = 0; - box_[2] = 0; - box_[3] = 0; - box_[4] = 0; - box_[5] = 0; - btype_ = NOBOX; -} - -// Box::SetMissingInfo() -/** Set this box info from rhs if <= 0. */ -void Box::SetMissingInfo(const Box& rhs) { - if (box_[0] <= 0) box_[0] = rhs.box_[0]; - if (box_[1] <= 0) box_[1] = rhs.box_[1]; - if (box_[2] <= 0) box_[2] = rhs.box_[2]; - if (box_[3] <= 0) box_[3] = rhs.box_[3]; - if (box_[4] <= 0) box_[4] = rhs.box_[4]; - if (box_[5] <= 0) box_[5] = rhs.box_[5]; - SetBoxType(); -} - +// ----------------------------------------------------------------------------- bool Box::IsTruncOct(double angle) { return (angle > TruncOctMin_ && angle < TruncOctMax_); } @@ -263,7 +207,13 @@ void Box::SetBoxType() { } } -double Box::CalcFrac(Matrix_3x3& recip, Matrix_3x3 const& ucell) { +// ----------------------------------------------------------------------------- +// Static calculation routines. + +/** Calculate fractional matrix from unit cell matrix. + * \return Volume of the unit cell. + */ +double Box::CalcFracFromUcell(Matrix_3x3& recip, Matrix_3x3 const& ucell) { // Get reciprocal vectors double u23x = ucell[4]*ucell[8] - ucell[5]*ucell[7]; double u23y = ucell[5]*ucell[6] - ucell[3]*ucell[8]; @@ -290,7 +240,98 @@ double Box::CalcFrac(Matrix_3x3& recip, Matrix_3x3 const& ucell) { return volume; } -void Box::SetUcellFromShapeMatrix(const double* shape) { +/** Calculate unit cell matrix from XYZ ABG array. */ +void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, const double* xyzabg) { + // If box lengths are zero no imaging possible + //if (xyzabg[0]==0.0 || xyzabg[1]==0.0 || xyzabg[2]==0.0) { + // ucell.Zero(); + // recip.Zero(); + // return -1.0; + //} + ucell[0] = xyzabg[0]; // u(1,1) + ucell[1] = 0.0; // u(2,1) + ucell[2] = 0.0; // u(3,1) + ucell[3] = xyzabg[1]*cos(Constants::DEGRAD*xyzabg[5]); // u(1,2) + ucell[4] = xyzabg[1]*sin(Constants::DEGRAD*xyzabg[5]); // u(2,2) + ucell[5] = 0.0; // u(3,2) + ucell[6] = xyzabg[2]*cos(Constants::DEGRAD*xyzabg[4]); + ucell[7] = (xyzabg[1]*xyzabg[2]*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; + ucell[8] = sqrt(xyzabg[2]*xyzabg[2] - ucell[6]*ucell[6] - ucell[7]*ucell[7]); +} + +// Box::CalcUcellFromXyzAbg() +void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xyzabg, double scale) { + double by, bz; + switch (btype) { + case NOBOX: ucell.Zero(); break; + case ORTHO: + ucell[0] = xyzabg[0] * scale; + ucell[1] = 0.0; + ucell[2] = 0.0; + ucell[3] = 0.0; + ucell[4] = xyzabg[1] * scale; + ucell[5] = 0.0; + ucell[6] = 0.0; + ucell[7] = 0.0; + ucell[8] = xyzabg[2] * scale; + break; + case TRUNCOCT: + case RHOMBIC: + case NONORTHO: + by = xyzabg[1] * scale; + bz = xyzabg[2] * scale; + ucell[0] = xyzabg[0] * scale; + ucell[1] = 0.0; + ucell[2] = 0.0; + ucell[3] = by*cos(Constants::DEGRAD*xyzabg[5]); + ucell[4] = by*sin(Constants::DEGRAD*xyzabg[5]); + ucell[5] = 0.0; + ucell[6] = bz*cos(Constants::DEGRAD*xyzabg[4]); + ucell[7] = (by*bz*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; + ucell[8] = sqrt(bz*bz - ucell[6]*ucell[6] - ucell[7]*ucell[7]); + break; + } +} + +/** Calculate XYZ ABG array from unit cell matrix */ +void Box::CalcXyzAbgFromUcell(double* box, Matrix_3x3 const& ucell) { + Vec3 x_axis = ucell.Row1(); + Vec3 y_axis = ucell.Row2(); + Vec3 z_axis = ucell.Row3(); + box[0] = x_axis.Normalize(); // A + box[1] = y_axis.Normalize(); // B + box[2] = z_axis.Normalize(); // C + box[3] = y_axis.Angle( z_axis ) * Constants::RADDEG; // alpha + box[4] = x_axis.Angle( z_axis ) * Constants::RADDEG; // beta + box[5] = x_axis.Angle( y_axis ) * Constants::RADDEG; // gamma +} + +/** Convert symmetric shape matrix data to params x, y, z, a, b, g */ +void Box::CalcXyzAbgFromShape(double* box, const double* boxtmp) +{ + double boxX = sqrt( boxtmp[0]*boxtmp[0] + boxtmp[1]*boxtmp[1] + boxtmp[3]*boxtmp[3] ); + double boxY = sqrt( boxtmp[1]*boxtmp[1] + boxtmp[2]*boxtmp[2] + boxtmp[4]*boxtmp[4] ); + double boxZ = sqrt( boxtmp[3]*boxtmp[3] + boxtmp[4]*boxtmp[4] + boxtmp[5]*boxtmp[5] ); + double boxXY = boxtmp[1]*(boxtmp[0] + boxtmp[2]) + boxtmp[3]*boxtmp[4]; + double boxYZ = boxtmp[4]*(boxtmp[2] + boxtmp[5]) + boxtmp[1]*boxtmp[3]; + double boxXZ = boxtmp[3]*(boxtmp[0] + boxtmp[5]) + boxtmp[1]*boxtmp[4]; + double alpha = acos( boxYZ / (boxY*boxZ) ) * Constants::RADDEG; + double beta = acos( boxXZ / (boxX*boxZ) ) * Constants::RADDEG; + double gamma = acos( boxXY / (boxX*boxY) ) * Constants::RADDEG; + //mprintf("DEBUG: Box XYZ= %g %g %g ABG= %g %g %g\n", boxX, boxY, boxZ, alpha, beta, gamma); + box[0] = boxX; + box[1] = boxY; + box[2] = boxZ; + box[3] = alpha; + box[4] = beta; + box[5] = gamma; +} + + +// ----------------------------------------------------------------------------- +// Setup routines +/** Set unit cell, fractional cell, and ABG cell from shape matrix. */ +void Box::SetupUcellFromShapeMatrix(const double* shape) { unitCell_[0] = shape[0]; unitCell_[1] = shape[1]; unitCell_[2] = shape[3]; @@ -303,22 +344,120 @@ void Box::SetUcellFromShapeMatrix(const double* shape) { unitCell_[7] = shape[4]; unitCell_[8] = shape[5]; - ShapeToUcell(box_, shape); + CalcXyzAbgFromShape(box_, shape); - cellVolume_ = CalcFrac(fracCell_, unitCell_); + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); SetBoxType(); } + +/* +// Box::SetBetaLengths() +void Box::SetBetaLengths(double beta, double xin, double yin, double zin) { + box_[0] = xin; + box_[1] = yin; + box_[2] = zin; + box_[3] = 0; + box_[4] = beta; + box_[5] = 0; + SetBoxType(); +}*/ + +/** Set box from double[6] array */ +/* +void Box::SetBox(const double* xyzabg) { + if (xyzabg == 0) { + mprinterr("Error: SetBox: Input array is null\n"); + return; + } + box_[0] = xyzabg[0]; + box_[1] = xyzabg[1]; + box_[2] = xyzabg[2]; + box_[3] = xyzabg[3]; + box_[4] = xyzabg[4]; + box_[5] = xyzabg[5]; + SetBoxType(); +}*/ + +/** Set box from float[6] array */ +/* +void Box::SetBox(const float* xyzabg) { + if (xyzabg == 0) { + mprinterr("Error: Box input array is null\n"); + return; + } + box_[0] = (double)xyzabg[0]; + box_[1] = (double)xyzabg[1]; + box_[2] = (double)xyzabg[2]; + box_[3] = (double)xyzabg[3]; + box_[4] = (double)xyzabg[4]; + box_[5] = (double)xyzabg[5]; + SetBoxType(); +} +*/ + + +/* +void Box::SetBox(float A, float B, float C, float alpha, float beta, float gamma) +{ + box_[0] = A; + box_[1] = B; + box_[2] = C; + box_[3] = alpha; + box_[4] = beta; + box_[5] = gamma; + SetBoxType(); +}*/ + +// Box::SetTruncOct() +/** Set as truncated octahedron with all lengths set to whatever X is. */ +/* +void Box::SetTruncOct() { + box_[1] = box_[0]; + box_[2] = box_[0]; + box_[3] = TRUNCOCTBETA_; + box_[4] = TRUNCOCTBETA_; + box_[5] = TRUNCOCTBETA_; + btype_ = TRUNCOCT; + mprintf("Info: Setting box to be perfect truncated octahedron (a=b=g=%g)\n", box_[3]); +}*/ + +// Box::SetNoBox() +/* +void Box::SetNoBox() { + box_[0] = 0; + box_[1] = 0; + box_[2] = 0; + box_[3] = 0; + box_[4] = 0; + box_[5] = 0; + btype_ = NOBOX; +}*/ + +// Box::SetMissingInfo() +/** Set this box info from rhs if <= 0. */ +/* +void Box::SetMissingInfo(const Box& rhs) { + if (box_[0] <= 0) box_[0] = rhs.box_[0]; + if (box_[1] <= 0) box_[1] = rhs.box_[1]; + if (box_[2] <= 0) box_[2] = rhs.box_[2]; + if (box_[3] <= 0) box_[3] = rhs.box_[3]; + if (box_[4] <= 0) box_[4] = rhs.box_[4]; + if (box_[5] <= 0) box_[5] = rhs.box_[5]; + SetBoxType(); +}*/ + // Box::ToRecip() /** Use box coordinates to calculate unit cell and fractional matrix for use * with imaging routines. Return cell volume. */ +/* double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { ucell = unitCell_; recip = fracCell_; return cellVolume_; -/* +* double u12x,u12y,u12z; double u23x,u23y,u23z; double u31x,u31y,u31z; @@ -362,106 +501,21 @@ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { recip[7] = u12y*onevolume; recip[8] = u12z*onevolume; - return volume;*/ -} - -// Box::UnitCell() -Matrix_3x3 Box::UnitCell(double scale) const { - Matrix_3x3 ucell; - double by, bz; - switch (btype_) { - case NOBOX: ucell.Zero(); break; - case ORTHO: - ucell[0] = box_[0] * scale; - ucell[1] = 0.0; - ucell[2] = 0.0; - ucell[3] = 0.0; - ucell[4] = box_[1] * scale; - ucell[5] = 0.0; - ucell[6] = 0.0; - ucell[7] = 0.0; - ucell[8] = box_[2] * scale; - break; - case TRUNCOCT: - case RHOMBIC: - case NONORTHO: - by = box_[1] * scale; - bz = box_[2] * scale; - ucell[0] = box_[0] * scale; - ucell[1] = 0.0; - ucell[2] = 0.0; - ucell[3] = by*cos(Constants::DEGRAD*box_[5]); - ucell[4] = by*sin(Constants::DEGRAD*box_[5]); - ucell[5] = 0.0; - ucell[6] = bz*cos(Constants::DEGRAD*box_[4]); - ucell[7] = (by*bz*cos(Constants::DEGRAD*box_[3]) - ucell[6]*ucell[3]) / ucell[4]; - ucell[8] = sqrt(bz*bz - ucell[6]*ucell[6] - ucell[7]*ucell[7]); - break; - } - return ucell; -} + return volume;* +}*/ // Box::RecipLengths() +/* Vec3 Box::RecipLengths(Matrix_3x3 const& recip) { return Vec3( 1.0/sqrt(recip[0]*recip[0] + recip[1]*recip[1] + recip[2]*recip[2]), 1.0/sqrt(recip[3]*recip[3] + recip[4]*recip[4] + recip[5]*recip[5]), 1.0/sqrt(recip[6]*recip[6] + recip[7]*recip[7] + recip[8]*recip[8]) ); -} +}*/ + -/** Convert symmetric shape matrix data to unit cell params (x, y, z, a, b, g) */ -void Box::ShapeToUcell(double* box, const double* boxtmp) -{ - double boxX = sqrt( boxtmp[0]*boxtmp[0] + boxtmp[1]*boxtmp[1] + boxtmp[3]*boxtmp[3] ); - double boxY = sqrt( boxtmp[1]*boxtmp[1] + boxtmp[2]*boxtmp[2] + boxtmp[4]*boxtmp[4] ); - double boxZ = sqrt( boxtmp[3]*boxtmp[3] + boxtmp[4]*boxtmp[4] + boxtmp[5]*boxtmp[5] ); - double boxXY = boxtmp[1]*(boxtmp[0] + boxtmp[2]) + boxtmp[3]*boxtmp[4]; - double boxYZ = boxtmp[4]*(boxtmp[2] + boxtmp[5]) + boxtmp[1]*boxtmp[3]; - double boxXZ = boxtmp[3]*(boxtmp[0] + boxtmp[5]) + boxtmp[1]*boxtmp[4]; - double alpha = acos( boxYZ / (boxY*boxZ) ) * Constants::RADDEG; - double beta = acos( boxXZ / (boxX*boxZ) ) * Constants::RADDEG; - double gamma = acos( boxXY / (boxX*boxY) ) * Constants::RADDEG; - //mprintf("DEBUG: Box XYZ= %g %g %g ABG= %g %g %g\n", boxX, boxY, boxZ, alpha, beta, gamma); - box[0] = boxX; - box[1] = boxY; - box[2] = boxZ; - box[3] = alpha; - box[4] = beta; - box[5] = gamma; -} void Box::PrintInfo() const { mprintf("\tBox: '%s' XYZ= { %8.3f %8.3f %8.3f } ABG= { %6.2f %6.2f %6.2f }\n", BoxNames_[btype_], box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); } -static inline void dswap(double& d1, double& d2) { - double dtemp = d1; - d1 = d2; - d2 = dtemp; -} - -static inline void bswap(Box::BoxType& b1, Box::BoxType& b2) { - Box::BoxType btemp = b1; - b1 = b2; - b2 = btemp; -} - -void Box::swap(Box& rhs) { - bswap( btype_, rhs.btype_ ); - dswap( box_[0], rhs.box_[0] ); - dswap( box_[1], rhs.box_[1] ); - dswap( box_[2], rhs.box_[2] ); - dswap( box_[3], rhs.box_[3] ); - dswap( box_[4], rhs.box_[4] ); - dswap( box_[5], rhs.box_[5] ); -} -#ifdef MPI -int Box::SyncBox(Parallel::Comm const& commIn) { - commIn.MasterBcast( &btype_, 1, MPI_INT ); - commIn.MasterBcast( box_, 6, MPI_DOUBLE ); - unitCell_.SyncMatrix( commIn ); - fracCell_.SyncMatrix( commIn ); - commIn.MasterBcast( &cellVolume_, 1, MPI_DOUBLE ); - return 0; -} -#endif diff --git a/src/Box.h b/src/Box.h index a2bfc58817..8301774e8d 100644 --- a/src/Box.h +++ b/src/Box.h @@ -11,38 +11,40 @@ class Box { enum BoxType { NOBOX=0, ORTHO, TRUNCOCT, RHOMBIC, NONORTHO }; Box(); - Box(const double*); - Box(const float*); - Box(Matrix_3x3 const&); + //Box(const double*); + //Box(const float*); + //Box(Matrix_3x3 const&); Box(const Box&); Box& operator=(const Box&); +# ifdef MPI + int SyncBox(Parallel::Comm const&); +# endif - const char* TypeName() const { return BoxNames_[btype_]; } - - void SetUcellFromShapeMatrix(const double*); + void SetupUcellFromShapeMatrix(const double*); - void SetBetaLengths(double,double,double,double); - void SetBox(const double*); - void SetBox(const float*); - void SetBox(Matrix_3x3 const&); - void SetBox(float,float,float,float,float,float); - void SetTruncOct(); - void SetNoBox(); - void SetMissingInfo(const Box&); + //void SetBetaLengths(double,double,double,double); + //void SetBox(const double*); + //void SetBox(const float*); + //void SetBox(Matrix_3x3 const&); + //void SetBox(float,float,float,float,float,float); + //void SetTruncOct(); + //void SetNoBox(); + //void SetMissingInfo(const Box&); /// Calculate Frac->Cart and Cart->Frac matrices. - double ToRecip(Matrix_3x3&, Matrix_3x3&) const; + //double ToRecip(Matrix_3x3&, Matrix_3x3&) const; /// Calculate unit cell matrix, optionally scaling lengths. - Matrix_3x3 UnitCell(double) const; + //Matrix_3x3 UnitCell(double) const; /// Print Box info to STDOUT void PrintInfo() const; - void SetX(double xin) { box_[0] = xin; } - void SetY(double yin) { box_[1] = yin; } - void SetZ(double zin) { box_[2] = zin; } - void SetAlpha(double ain) { box_[3] = ain; } - void SetBeta(double bin) { box_[4] = bin; } - void SetGamma(double gin) { box_[5] = gin; } + //void SetX(double xin) { box_[0] = xin; } + //void SetY(double yin) { box_[1] = yin; } + //void SetZ(double zin) { box_[2] = zin; } + //void SetAlpha(double ain) { box_[3] = ain; } + //void SetBeta(double bin) { box_[4] = bin; } + //void SetGamma(double gin) { box_[5] = gin; } + const char* TypeName() const { return BoxNames_[btype_]; } BoxType Type() const { return btype_; } double BoxX() const { return box_[0]; } double BoxY() const { return box_[1]; } @@ -53,36 +55,48 @@ class Box { bool HasBox() const { return (btype_ != NOBOX); } Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } - static Vec3 RecipLengths(Matrix_3x3 const&); - static void ShapeToUcell(double*, const double*); - void swap(Box&); + + //void swap(Box&); // For interfacing with file IO - double* boxPtr() { return box_; } - const double* boxPtr() const { return box_; } + //double* boxPtr() { return box_; } + //const double* boxPtr() const { return box_; } - double const& operator[](int idx) const { return box_[idx]; } - double& operator[](int idx) { return box_[idx]; } -# ifdef MPI - int SyncBox(Parallel::Comm const&); -# endif + //double const& operator[](int idx) const { return box_[idx]; } + //double& operator[](int idx) { return box_[idx]; } private: - static inline bool IsTruncOct(double); - static inline bool BadTruncOctAngle(double); - static inline bool IsAngle(double,double); - static inline double CalcFrac(Matrix_3x3&, Matrix_3x3 const&); - void SetBoxType(); - static const double TRUNCOCTBETA_; static const double TruncOctDelta_; static const double TruncOctMin_; static const double TruncOctMax_; static const double TruncOctEps_; static const char* BoxNames_[]; + + static inline bool IsTruncOct(double); + static inline bool BadTruncOctAngle(double); + static inline bool IsAngle(double,double); + + void SetBoxType(); + + /// Calculate fractional matrix from unit cell matrix. + static inline double CalcFracFromUcell(Matrix_3x3&, Matrix_3x3 const&); + /// Calculate unit cell matrix from XYZ ABG array. + static inline void CalcUcellFromXyzAbg(Matrix_3x3&, const double*); + /// Calculate unit cell matrix from XYZ ABG array based on box type, optionally scaling lengths. + static void CalcUcellFromXyzAbg(Matrix_3x3&, BoxType, const double*, double); + /// Calculate XYZ ABG array from unit cell matrix + static void CalcXyzAbgFromUcell(double*, Matrix_3x3 const&); + /// Calculate XYZ ABG array from symmetric shape matrix + static void CalcXyzAbgFromShape(double*, const double*); + + //static Vec3 RecipLengths(Matrix_3x3 const&); + //static void XyzAbgToUcell(Matrix_3x3&, const double*); + + //int debug_; // TODO: Replace with ifdefs or just comment out? - BoxType btype_; ///< Box type - double box_[6]; ///< Box X Y Z alpha beta gamma + BoxType btype_; ///< Box type + double box_[6]; ///< Box X Y Z alpha beta gamma Matrix_3x3 unitCell_; ///< Unit cell (Cartesian) matrix Matrix_3x3 fracCell_; ///< Fractional coord. cell matrix - double cellVolume_; + double cellVolume_; ///< Unit cell volume }; #endif From 1d777d0db141a2bc4a8be3a31ef9673d4d49d712 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 20 Nov 2020 14:30:42 -0500 Subject: [PATCH 004/285] Add setup from xyzabg --- src/Box.cpp | 24 ++++++++++++++++++++---- src/Box.h | 6 ++++-- 2 files changed, 24 insertions(+), 6 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 58d2964962..532d91b472 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -59,19 +59,21 @@ Box& Box::operator=(const Box& rhs) { return *this; } -/* +/// Swap double precision static inline void dswap(double& d1, double& d2) { double dtemp = d1; d1 = d2; d2 = dtemp; } +/// Swap box type static inline void bswap(Box::BoxType& b1, Box::BoxType& b2) { Box::BoxType btemp = b1; b1 = b2; b2 = btemp; } +/** Swap this box with given box. */ void Box::swap(Box& rhs) { bswap( btype_, rhs.btype_ ); dswap( box_[0], rhs.box_[0] ); @@ -86,7 +88,6 @@ void Box::swap(Box& rhs) { } dswap(cellVolume_, rhs.cellVolume_); } -*/ #ifdef MPI int Box::SyncBox(Parallel::Comm const& commIn) { @@ -330,8 +331,8 @@ void Box::CalcXyzAbgFromShape(double* box, const double* boxtmp) // ----------------------------------------------------------------------------- // Setup routines -/** Set unit cell, fractional cell, and ABG cell from shape matrix. */ -void Box::SetupUcellFromShapeMatrix(const double* shape) { +/** Set unit cell, fractional cell, and XYZ ABG array from shape matrix. */ +void Box::SetupFromShapeMatrix(const double* shape) { unitCell_[0] = shape[0]; unitCell_[1] = shape[1]; unitCell_[2] = shape[3]; @@ -351,6 +352,21 @@ void Box::SetupUcellFromShapeMatrix(const double* shape) { SetBoxType(); } +/** Set unit cell and fractional cell from XYZ ABG array. */ +void Box::SetupFromXyzAbg(const double* xyzabg) { + box_[0] = xyzabg[0]; + box_[1] = xyzabg[1]; + box_[2] = xyzabg[2]; + box_[3] = xyzabg[3]; + box_[4] = xyzabg[4]; + box_[5] = xyzabg[5]; + + CalcUcellFromXyzAbg(unitCell_, xyzabg); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + + SetBoxType(); +} /* // Box::SetBetaLengths() diff --git a/src/Box.h b/src/Box.h index 8301774e8d..62a77258c6 100644 --- a/src/Box.h +++ b/src/Box.h @@ -16,11 +16,14 @@ class Box { //Box(Matrix_3x3 const&); Box(const Box&); Box& operator=(const Box&); + void swap(Box&); # ifdef MPI int SyncBox(Parallel::Comm const&); # endif - void SetupUcellFromShapeMatrix(const double*); + void SetupFromShapeMatrix(const double*); + + void SetupFromXyzAbg(const double*); //void SetBetaLengths(double,double,double,double); //void SetBox(const double*); @@ -56,7 +59,6 @@ class Box { Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } - //void swap(Box&); // For interfacing with file IO //double* boxPtr() { return box_; } //const double* boxPtr() const { return box_; } From 4f0c9cd68c2ae4b38d0dabdf04d15e255d353106 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 21 Nov 2020 13:41:35 -0500 Subject: [PATCH 005/285] Remove obsolete routines from Frame --- src/Frame.h | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/src/Frame.h b/src/Frame.h index 2080f8b405..d9e8937535 100644 --- a/src/Frame.h +++ b/src/Frame.h @@ -105,11 +105,11 @@ class Frame { /// \return overall coordinate index int CrdIdx() const { return crdidx_; } /// Set box alpha, beta, and gamma - inline void SetBoxAngles(const double*); + //inline void SetBoxAngles(const double*); /// Set box from another box void SetBox( Box const& b ) { box_ = b; } /// Modify box in place - Box& SetBox() { return box_; } + Box& ModifyBox() { return box_; } /// Set temperature void SetTemperature(double tIn) { T_ = tIn; } /// Set step @@ -130,7 +130,6 @@ class Frame { inline double* xAddress() { return X_; } inline double* vAddress() { return V_; } inline double* fAddress() { return F_; } - inline double* bAddress() { return box_.boxPtr(); } inline double* tAddress() { return &T_; } inline double* mAddress() { return &time_; } inline int* iAddress() { return &remd_indices_[0]; } @@ -139,7 +138,6 @@ class Frame { inline const double* xAddress() const { return X_; } inline const double* vAddress() const { return V_; } inline const double* fAddress() const { return F_; } - inline const double* bAddress() const { return box_.boxPtr(); } inline const double* tAddress() const { return &T_; } inline const double* mAddress() const { return &time_; } inline const int* iAddress() const { return &remd_indices_[0]; } @@ -299,11 +297,11 @@ class Frame { inline bool ReallocateX(int); }; // ---------- INLINE FUNCTION DEFINITIONS -------------------------------------- -void Frame::SetBoxAngles(const double* boxAngle) { +/*void Frame::SetBoxAngles(const double* boxAngle) { box_.SetAlpha( boxAngle[0] ); box_.SetBeta( boxAngle[1] ); box_.SetGamma( boxAngle[2] ); -} +}*/ bool Frame::CheckCoordsInvalid() const { if (natom_ > 1) { From b6d7dbf9564a0b8d4d81bf88999c357287fba908 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 21 Nov 2020 13:42:05 -0500 Subject: [PATCH 006/285] Add enum type for different info components --- src/CoordinateInfo.h | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/CoordinateInfo.h b/src/CoordinateInfo.h index 538c5c4fe3..f136365741 100644 --- a/src/CoordinateInfo.h +++ b/src/CoordinateInfo.h @@ -14,6 +14,12 @@ class CoordinateInfo { CoordinateInfo(Box const&, bool, bool, bool, bool); /// CONSTRUCTOR - ensemble size, remd dims, box, coords, velocity, force, temp., pH, redox, time, step, has repidx, has crdidx, use remd values CoordinateInfo(int, ReplicaDimArray const&, Box const&, bool, bool, bool, bool, bool, bool, bool, bool, bool, bool, bool); + /// Enumerate the various information that can be part of a Frame. + enum Component { POSITION=0, VELOCITY, FORCE, BOX, TEMPERATURE, + PH, REDOX, TIME, REMD_INDICES, REPIDX, + CRDIDX, + NCOMPONENTS }; + bool HasBox() const { return box_.HasBox(); } const Box& TrajBox() const { return box_; } int EnsembleSize() const { return ensembleSize_; } From 108e231341b967d369c28eaaa1be458b68f96ed5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 21 Nov 2020 13:42:14 -0500 Subject: [PATCH 007/285] Start the CompactFrameArray template class. --- src/CompactFrameArray.h | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) create mode 100644 src/CompactFrameArray.h diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h new file mode 100644 index 0000000000..a6b45d52a3 --- /dev/null +++ b/src/CompactFrameArray.h @@ -0,0 +1,17 @@ +#ifndef INC_COMPACTFRAMEARRAY_H +#define INC_COMPACTFRAMEARRAY_H +#include "CoordinateInfo.h" +#include +/// Hold a compact version of the time-depedent information contained in an array of Frames +template class CompactFrameArray { + public: + CompactFrameArray() { std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); } + private: + typedef std::vector ArrayType; + std::vector compactFrames_; ///< Array storing all info. + bool hasComponent_[CoordinateInfo::NCOMPONENTS]; ///< True if array contains indicated component + std::vector components_; ///< List info contained in this array. + unsigned int frameSize_; ///< Size of each individual frame. + std::vector offsets_; ///< Offsets for each component present. +}; +#endif From eca7650cd773b7b096a7ab2a4835137f8f9d3c0e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 22 Nov 2020 13:30:28 -0500 Subject: [PATCH 008/285] Make CompactFrameArray float only, add a setup routine. --- src/CompactFrameArray.cpp | 35 +++++++++++++++++++++++++++++++++++ src/CompactFrameArray.h | 16 ++++++++++------ 2 files changed, 45 insertions(+), 6 deletions(-) create mode 100644 src/CompactFrameArray.cpp diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp new file mode 100644 index 0000000000..e719be9dca --- /dev/null +++ b/src/CompactFrameArray.cpp @@ -0,0 +1,35 @@ +#include "CompactFrameArray.h" +#include // std::fill + +/** CONSTRUCTOR */ +CompactFrameArray::CompactFrameArray() : + frameSize_(0) +{ + std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); +} + +void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Component compIn, + long int sizeIn) +{ + hasComponent_[compIn] = true; + components_.push_back( compIn ); + offsets_.push_back( currentOffset ); + currentOffset += sizeIn; +} + +/** Set up frame array. */ +int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned int natoms, int nframes) +{ + std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); + components_.clear(); + offsets_.clear(); + long int currentOffset = 0; + + if (cinfoIn.HasCrd()) + addComponent(currentOffset, CoordinateInfo::POSITION, (long int)natoms * 3); + + // Final "offset" is the total frame size + offsets_.push_back( currentOffset ); + + return 0; +} diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index a6b45d52a3..ee34c227e3 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -1,17 +1,21 @@ #ifndef INC_COMPACTFRAMEARRAY_H #define INC_COMPACTFRAMEARRAY_H #include "CoordinateInfo.h" -#include /// Hold a compact version of the time-depedent information contained in an array of Frames -template class CompactFrameArray { +class CompactFrameArray { public: - CompactFrameArray() { std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); } + CompactFrameArray(); + + /// Set up frame array to hold coordinate info with specified # atoms, optionally # frames. + int SetupFrameArray(CoordinateInfo const&, unsigned int, int); private: - typedef std::vector ArrayType; - std::vector compactFrames_; ///< Array storing all info. + void addComponent(long int&, CoordinateInfo::Component, long int); + + typedef std::vector Farray; + Farray compactFrames_; ///< Array storing all info. bool hasComponent_[CoordinateInfo::NCOMPONENTS]; ///< True if array contains indicated component std::vector components_; ///< List info contained in this array. - unsigned int frameSize_; ///< Size of each individual frame. std::vector offsets_; ///< Offsets for each component present. + unsigned int frameSize_; ///< Size of each individual frame. }; #endif From a9d3a06ed6ea5c928d5251f0211cabe0d5012a32 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 22 Nov 2020 15:33:18 -0500 Subject: [PATCH 009/285] Set up velocity, force, box, and temp --- src/CompactFrameArray.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index e719be9dca..0f76318f8e 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -27,6 +27,14 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i if (cinfoIn.HasCrd()) addComponent(currentOffset, CoordinateInfo::POSITION, (long int)natoms * 3); + if (cinfoIn.HasVel()) + addComponent(currentOffset, CoordinateInfo::VELOCITY, (long int)natoms * 3); + if (cinfoIn.HasForce()) + addComponent(currentOffset, CoordinateInfo::FORCE, (long int)natoms * 3); + if (cinfoIn.HasBox()) + addComponent(currentOffset, CoordinateInfo::BOX, 9); + if (cinfoIn.HasTemp()) + addComponent(currentOffset, CoordinateInfo::TEMPERATURE, 1); // Final "offset" is the total frame size offsets_.push_back( currentOffset ); From 46d7ccc85e3c22ff17e22ef07f124d626369d5d7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 23 Nov 2020 10:19:16 -0500 Subject: [PATCH 010/285] Add step to Components. Finish allocating components. --- src/CompactFrameArray.cpp | 15 +++++++++++++++ src/CoordinateInfo.h | 6 +++--- 2 files changed, 18 insertions(+), 3 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 0f76318f8e..22011bc69f 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -8,6 +8,7 @@ CompactFrameArray::CompactFrameArray() : std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); } +/** Add component of specified size to array, update the offset. */ void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Component compIn, long int sizeIn) { @@ -35,6 +36,20 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i addComponent(currentOffset, CoordinateInfo::BOX, 9); if (cinfoIn.HasTemp()) addComponent(currentOffset, CoordinateInfo::TEMPERATURE, 1); + if (cinfoIn.Has_pH()) + addComponent(currentOffset, CoordinateInfo::PH, 1); + if (cinfoIn.HasRedOx()) + addComponent(currentOffset, CoordinateInfo::REDOX, 1); + if (cinfoIn.HasTime()) + addComponent(currentOffset, CoordinateInfo::TIME, 1); + if (cinfoIn.HasStep()) + addComponent(currentOffset, CoordinateInfo::STEP, 1); + if (cinfoIn.HasReplicaDims()) + addComponent(currentOffset, CoordinateInfo::REMD_INDICES, cinfoIn.ReplicaDimensions().Ndims()); + if (cinfoIn.HasRepIdx()) + addComponent(currentOffset, CoordinateInfo::REPIDX, 1); + if (cinfoIn.HasCrdIdx()) + addComponent(currentOffset, CoordinateInfo::CRDIDX, 1); // Final "offset" is the total frame size offsets_.push_back( currentOffset ); diff --git a/src/CoordinateInfo.h b/src/CoordinateInfo.h index f136365741..feac931306 100644 --- a/src/CoordinateInfo.h +++ b/src/CoordinateInfo.h @@ -15,9 +15,9 @@ class CoordinateInfo { /// CONSTRUCTOR - ensemble size, remd dims, box, coords, velocity, force, temp., pH, redox, time, step, has repidx, has crdidx, use remd values CoordinateInfo(int, ReplicaDimArray const&, Box const&, bool, bool, bool, bool, bool, bool, bool, bool, bool, bool, bool); /// Enumerate the various information that can be part of a Frame. - enum Component { POSITION=0, VELOCITY, FORCE, BOX, TEMPERATURE, - PH, REDOX, TIME, REMD_INDICES, REPIDX, - CRDIDX, + enum Component { POSITION=0, VELOCITY, FORCE, BOX, TEMPERATURE, + PH, REDOX, TIME, STEP, REMD_INDICES, + REPIDX, CRDIDX, NCOMPONENTS }; bool HasBox() const { return box_.HasBox(); } From e95d4f59dcd9dbf2953c089cfa2c869e10cf16e9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 23 Nov 2020 14:10:17 -0500 Subject: [PATCH 011/285] Routine to set from double array --- src/CompactFrameArray.cpp | 24 ++++++++++++++++++++++++ src/CompactFrameArray.h | 4 ++++ 2 files changed, 28 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 22011bc69f..e6293d3542 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -1,4 +1,5 @@ #include "CompactFrameArray.h" +#include "CpptrajStdio.h" #include // std::fill /** CONSTRUCTOR */ @@ -54,5 +55,28 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i // Final "offset" is the total frame size offsets_.push_back( currentOffset ); + // Allocate for specified number of frames + if (nframes > 0) + compactFrames_.resize( offsets_.back() * nframes ); + + return 0; +} + +/** \return index of specified component, or -1 if component not present. */ +int CompactFrameArray::ComponentIndex(CoordinateInfo::Component cmpt) const { + for (int i = 0; i < (int)components_.size(); ++i) + if (components_[i] == cmpt) return i; + mprinterr("Internal Error: Component not present.\n"); + return -1; +} + +int CompactFrameArray::SetFromDblPtr(unsigned int idx, const double* ptrIn, CoordinateInfo::Component cmpt) +{ + int cidx = ComponentIndex(cmpt); + if (cidx < 0) return 1; + float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + const double* ptr = ptrIn; + for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) + frameBegin[i] = (float)(*ptr); return 0; } diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index ee34c227e3..5c8cff0c78 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -8,8 +8,12 @@ class CompactFrameArray { /// Set up frame array to hold coordinate info with specified # atoms, optionally # frames. int SetupFrameArray(CoordinateInfo const&, unsigned int, int); + + /// Copy component from double array to specified frame + int SetFromDblPtr(unsigned int, const double*, CoordinateInfo::Component); private: void addComponent(long int&, CoordinateInfo::Component, long int); + int ComponentIndex(CoordinateInfo::Component) const; typedef std::vector Farray; Farray compactFrames_; ///< Array storing all info. From 9c33d48008652528b79dd12edc428d03ca61999a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 23 Nov 2020 14:13:09 -0500 Subject: [PATCH 012/285] Routine to set from double value. --- src/CompactFrameArray.cpp | 9 +++++++++ src/CompactFrameArray.h | 2 ++ 2 files changed, 11 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index e6293d3542..a4bc66d293 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -80,3 +80,12 @@ int CompactFrameArray::SetFromDblPtr(unsigned int idx, const double* ptrIn, Coor frameBegin[i] = (float)(*ptr); return 0; } + +int CompactFrameArray::SetFromDblVal(unsigned int idx, double dval, CoordinateInfo::Component cmpt) +{ + int cidx = ComponentIndex(cmpt); + if (cidx < 0) return 1; + float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + frameBegin[offsets_[cidx]] = (float)dval; + return 0; +} diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 5c8cff0c78..431f41e17e 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -11,6 +11,8 @@ class CompactFrameArray { /// Copy component from double array to specified frame int SetFromDblPtr(unsigned int, const double*, CoordinateInfo::Component); + /// Copy component from double value to specified frame + int SetFromDblVal(unsigned int, double, CoordinateInfo::Component); private: void addComponent(long int&, CoordinateInfo::Component, long int); int ComponentIndex(CoordinateInfo::Component) const; From 72a14d1e45a40755e38c2458a44f8331bddb4ca7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:03:27 -0500 Subject: [PATCH 013/285] Use an array to store component indices --- src/CompactFrameArray.cpp | 34 +++++++++++++++++++--------------- src/CompactFrameArray.h | 7 ++++--- 2 files changed, 23 insertions(+), 18 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index a4bc66d293..5e8010dfef 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -3,17 +3,17 @@ #include // std::fill /** CONSTRUCTOR */ -CompactFrameArray::CompactFrameArray() : - frameSize_(0) +CompactFrameArray::CompactFrameArray() //: +// frameSize_(0) { - std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); + std::fill(componentIdx_, componentIdx_+CoordinateInfo::NCOMPONENTS, -1); } /** Add component of specified size to array, update the offset. */ void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Component compIn, long int sizeIn) { - hasComponent_[compIn] = true; + componentIdx_[compIn] = components_.size(); components_.push_back( compIn ); offsets_.push_back( currentOffset ); currentOffset += sizeIn; @@ -22,7 +22,7 @@ void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Co /** Set up frame array. */ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned int natoms, int nframes) { - std::fill(hasComponent_, hasComponent_+CoordinateInfo::NCOMPONENTS, false); + std::fill(componentIdx_, componentIdx_+CoordinateInfo::NCOMPONENTS, -1); components_.clear(); offsets_.clear(); long int currentOffset = 0; @@ -62,17 +62,9 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i return 0; } -/** \return index of specified component, or -1 if component not present. */ -int CompactFrameArray::ComponentIndex(CoordinateInfo::Component cmpt) const { - for (int i = 0; i < (int)components_.size(); ++i) - if (components_[i] == cmpt) return i; - mprinterr("Internal Error: Component not present.\n"); - return -1; -} - int CompactFrameArray::SetFromDblPtr(unsigned int idx, const double* ptrIn, CoordinateInfo::Component cmpt) { - int cidx = ComponentIndex(cmpt); + int cidx = componentIdx_[cmpt]; if (cidx < 0) return 1; float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); const double* ptr = ptrIn; @@ -81,9 +73,21 @@ int CompactFrameArray::SetFromDblPtr(unsigned int idx, const double* ptrIn, Coor return 0; } +int CompactFrameArray::GetToDblPtr(double* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) +const +{ + int cidx = componentIdx_[cmpt]; + if (cidx < 0) return 1; + const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + double* ptr = ptrOut; + for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) + *ptr = (double)(frameBegin[i]); + return 0; +} + int CompactFrameArray::SetFromDblVal(unsigned int idx, double dval, CoordinateInfo::Component cmpt) { - int cidx = ComponentIndex(cmpt); + int cidx = componentIdx_[cmpt]; if (cidx < 0) return 1; float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); frameBegin[offsets_[cidx]] = (float)dval; diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 431f41e17e..7e85812167 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -11,17 +11,18 @@ class CompactFrameArray { /// Copy component from double array to specified frame int SetFromDblPtr(unsigned int, const double*, CoordinateInfo::Component); + /// Copy component from specified frame to double array + int GetToDblPtr(double*, unsigned int, CoordinateInfo::Component) const; /// Copy component from double value to specified frame int SetFromDblVal(unsigned int, double, CoordinateInfo::Component); private: void addComponent(long int&, CoordinateInfo::Component, long int); - int ComponentIndex(CoordinateInfo::Component) const; typedef std::vector Farray; Farray compactFrames_; ///< Array storing all info. - bool hasComponent_[CoordinateInfo::NCOMPONENTS]; ///< True if array contains indicated component + int componentIdx_[CoordinateInfo::NCOMPONENTS]; ///< Index into arrays for each component std::vector components_; ///< List info contained in this array. std::vector offsets_; ///< Offsets for each component present. - unsigned int frameSize_; ///< Size of each individual frame. + //unsigned int frameSize_; ///< Size of each individual frame. }; #endif From 4a273254b717ea438388860e71fe8fb6ac22603e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:09:19 -0500 Subject: [PATCH 014/285] Add functions for integer arrays --- src/CompactFrameArray.cpp | 23 +++++++++++++++++++++++ src/CompactFrameArray.h | 5 +++++ 2 files changed, 28 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 5e8010dfef..83dea2e511 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -85,6 +85,29 @@ const return 0; } +int CompactFrameArray::SetFromIntPtr(unsigned int idx, const int* ptrIn, CoordinateInfo::Component cmpt) +{ + int cidx = componentIdx_[cmpt]; + if (cidx < 0) return 1; + float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + const int* ptr = ptrIn; + for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) + frameBegin[i] = (float)(*ptr); + return 0; +} + +int CompactFrameArray::GetToIntPtr(int* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) +const +{ + int cidx = componentIdx_[cmpt]; + if (cidx < 0) return 1; + const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + int* ptr = ptrOut; + for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) + *ptr = (int)(frameBegin[i]); + return 0; +} + int CompactFrameArray::SetFromDblVal(unsigned int idx, double dval, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 7e85812167..24a1b27743 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -13,6 +13,11 @@ class CompactFrameArray { int SetFromDblPtr(unsigned int, const double*, CoordinateInfo::Component); /// Copy component from specified frame to double array int GetToDblPtr(double*, unsigned int, CoordinateInfo::Component) const; + /// Copy component from integer array to specified frame + int SetFromIntPtr(unsigned int, const int*, CoordinateInfo::Component); + /// Copy component from specified frame to integer array + int GetToIntPtr(int*, unsigned int, CoordinateInfo::Component) const; + /// Copy component from double value to specified frame int SetFromDblVal(unsigned int, double, CoordinateInfo::Component); private: From 5bf3defb84dae4cd1f377b4a654633d9f6f11f7a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:21:13 -0500 Subject: [PATCH 015/285] Add error string and GetVal function --- src/CompactFrameArray.cpp | 24 +++++++++++++++++++----- src/CompactFrameArray.h | 2 ++ src/CoordinateInfo.cpp | 20 ++++++++++++++++++++ src/CoordinateInfo.h | 1 + 4 files changed, 42 insertions(+), 5 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 83dea2e511..857c608772 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -62,10 +62,15 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i return 0; } +static inline int ComponentNotFoundErr(CoordinateInfo::Component cmpt) { + mprinterr("Error: Component '%s' not present.\n", CoordinateInfo::ComponentStr(cmpt); + return 1; +} + int CompactFrameArray::SetFromDblPtr(unsigned int idx, const double* ptrIn, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; - if (cidx < 0) return 1; + if (cidx < 0) return ComponentNotFoundErr(cmpt); float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); const double* ptr = ptrIn; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) @@ -77,7 +82,7 @@ int CompactFrameArray::GetToDblPtr(double* ptrOut, unsigned int idx, CoordinateI const { int cidx = componentIdx_[cmpt]; - if (cidx < 0) return 1; + if (cidx < 0) return ComponentNotFoundErr(cmpt); const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); double* ptr = ptrOut; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) @@ -88,7 +93,7 @@ const int CompactFrameArray::SetFromIntPtr(unsigned int idx, const int* ptrIn, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; - if (cidx < 0) return 1; + if (cidx < 0) return ComponentNotFoundErr(cmpt); float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); const int* ptr = ptrIn; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) @@ -100,7 +105,7 @@ int CompactFrameArray::GetToIntPtr(int* ptrOut, unsigned int idx, CoordinateInfo const { int cidx = componentIdx_[cmpt]; - if (cidx < 0) return 1; + if (cidx < 0) return ComponentNotFoundErr(cmpt); const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); int* ptr = ptrOut; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) @@ -111,8 +116,17 @@ const int CompactFrameArray::SetFromDblVal(unsigned int idx, double dval, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; - if (cidx < 0) return 1; + if (cidx < 0) return ComponentNotFoundErr(cmpt); float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); frameBegin[offsets_[cidx]] = (float)dval; return 0; } + +float CompactFrameArray::GetVal(unsigned int idx, CoordinateInfo::Component cmpt) +const +{ + int cidx = componentIdx_[cmpt]; + if (cidx < 0) return ComponentNotFoundErr(cmpt); + const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + return frameBegin[offsets_[cidx]]; +} diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 24a1b27743..0d96768e2b 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -20,6 +20,8 @@ class CompactFrameArray { /// Copy component from double value to specified frame int SetFromDblVal(unsigned int, double, CoordinateInfo::Component); + /// \return component for specified frame (assumes size is 1) + float GetVal(unsigned int, CoordinateInfo::Component) const; private: void addComponent(long int&, CoordinateInfo::Component, long int); diff --git a/src/CoordinateInfo.cpp b/src/CoordinateInfo.cpp index 96e6472ed0..2a80d59c75 100644 --- a/src/CoordinateInfo.cpp +++ b/src/CoordinateInfo.cpp @@ -71,6 +71,26 @@ CoordinateInfo::CoordinateInfo(int e, ReplicaDimArray const& r, Box const& b, useRemdValues_(u) {} +/** \return Character string corresponding to given component. */ +const char* CoordinateInfo::ComponentStr(Component cmptIn) { + switch (cmptIn) { + case POSITION : return "Position"; + case VELOCITY : return "Velocity"; + case FORCE : return "Force"; + case BOX : return "Box"; + case TEMPERATURE : return "Temperature"; + case PH : return "pH"; + case REDOX : return "RedOx"; + case TIME : return "Time"; + case STEP : return "Step"; + case REMD_INDICES : return "REMD_indices"; + case REPIDX : return "Replica_indices"; + case CRDIDX : return "Coord_indices"; + case NCOMPONENTS : break; + } + return 0; +} + /** DEBUG: Print info to stdout. */ void CoordinateInfo::PrintCoordInfo(const char* name, const char* parm) const { mprintf("DBG: '%s' parm '%s' CoordInfo={ box type %s", name, parm, box_.TypeName()); diff --git a/src/CoordinateInfo.h b/src/CoordinateInfo.h index feac931306..107b3df909 100644 --- a/src/CoordinateInfo.h +++ b/src/CoordinateInfo.h @@ -19,6 +19,7 @@ class CoordinateInfo { PH, REDOX, TIME, STEP, REMD_INDICES, REPIDX, CRDIDX, NCOMPONENTS }; + static const char* ComponentStr(Component); bool HasBox() const { return box_.HasBox(); } const Box& TrajBox() const { return box_; } From 547b420092a4457a81313e3c28e75849f9d56e95 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:24:11 -0500 Subject: [PATCH 016/285] Add some debug info --- src/CompactFrameArray.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 857c608772..e2fb8cd74e 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -59,11 +59,16 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i if (nframes > 0) compactFrames_.resize( offsets_.back() * nframes ); + mprintf("DEBUG: CompactFrameArray has the following components:\n"); + for (unsigned int cidx = 0; cidx != components_.size(); cidx++) + mprintf("\t%20s : %li - %li\n", CoordinateInfo::ComponentStr(components_[cidx]), + offsets_[cidx], offsets_[cidx+1]); + return 0; } static inline int ComponentNotFoundErr(CoordinateInfo::Component cmpt) { - mprinterr("Error: Component '%s' not present.\n", CoordinateInfo::ComponentStr(cmpt); + mprinterr("Error: Component '%s' not present.\n", CoordinateInfo::ComponentStr(cmpt)); return 1; } From f8565f447ce0cffcbb002712245fb52558fd3365 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:28:07 -0500 Subject: [PATCH 017/285] Add CompactFrameArray to dependencies --- src/cpptrajdepend | 23 ++++++++++++----------- src/cpptrajfiles | 1 + 2 files changed, 13 insertions(+), 11 deletions(-) diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 24ec632fd8..7c59cd5a31 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -19,7 +19,7 @@ Action_CheckStructure.o : Action_CheckStructure.cpp Action.h ActionState.h Actio Action_Closest.o : Action_Closest.cpp Action.h ActionState.h ActionTopWriter.h Action_Closest.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_ClusterDihedral.o : Action_ClusterDihedral.cpp Action.h ActionState.h Action_ClusterDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Contacts.o : Action_Contacts.cpp Action.h ActionState.h Action_Contacts.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_CreateCrd.o : Action_CreateCrd.cpp Action.h ActionState.h Action_CreateCrd.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_CreateCrd.o : Action_CreateCrd.cpp Action.h ActionState.h Action_CreateCrd.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CreateReservoir.o : Action_CreateReservoir.cpp Action.h ActionState.h Action_CreateReservoir.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DNAionTracker.o : Action_DNAionTracker.cpp Action.h ActionState.h Action_DNAionTracker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DSSP.o : Action_DSSP.cpp Action.h ActionState.h Action_DSSP.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -159,7 +159,8 @@ Cluster_ReadInfo.o : Cluster_ReadInfo.cpp ArgList.h ArrayIterator.h AssociatedDa Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h +CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h ControlBlock_For.o : ControlBlock_For.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h FileIO.h FileName.h FileTypes.h ForLoop.h ForLoop_dataSetBlocks.h ForLoop_integer.h ForLoop_list.h ForLoop_mask.h ForLoop_overSets.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -168,7 +169,7 @@ Corr.o : Corr.cpp ArrayIterator.h ComplexArray.h Corr.h PubFFT.h Cph.o : Cph.cpp Cph.h NameType.h Cpptraj.o : Cpptraj.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdInput.h CmdList.h Command.h Constants.h CoordinateInfo.h Cpptraj.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReadLine.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h TopInfo.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Version.h CpptrajFile.o : CpptrajFile.cpp CpptrajFile.h CpptrajStdio.h FileIO.h FileIO_Bzip2.h FileIO_Gzip.h FileIO_Mpi.h FileIO_MpiShared.h FileIO_Std.h FileName.h Parallel.h StringRoutines.h -CpptrajState.o : CpptrajState.cpp Action.h ActionList.h ActionState.h Action_CreateCrd.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_Coords_TRJ.h DataSet_Topology.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleNavigator.h EnsembleOutList.h FileIO.h FileName.h FileTypes.h Frame.h FrameArray.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +CpptrajState.o : CpptrajState.cpp Action.h ActionList.h ActionState.h Action_CreateCrd.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_Coords_TRJ.h DataSet_Topology.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleNavigator.h EnsembleOutList.h FileIO.h FileName.h FileTypes.h Frame.h FrameArray.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h CpptrajStdio.o : CpptrajStdio.cpp Parallel.h CurveFit.o : CurveFit.cpp CurveFit.h DataFile.o : DataFile.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h ClusterDist.h ClusterSieve.h Constants.h CoordinateInfo.h Cph.h CpptrajFile.h CpptrajStdio.h DataFile.h DataIO.h DataIO_CCP4.h DataIO_CharmmFastRep.h DataIO_CharmmOutput.h DataIO_CharmmRepLog.h DataIO_CharmmRtfPrm.h DataIO_Cmatrix.h DataIO_Cpout.h DataIO_Evecs.h DataIO_Gnuplot.h DataIO_Grace.h DataIO_Mdout.h DataIO_NC_Cmatrix.h DataIO_OpenDx.h DataIO_Peaks.h DataIO_RemLog.h DataIO_Std.h DataIO_VecTraj.h DataIO_XVG.h DataIO_Xplor.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Cmatrix.h DataSet_Cmatrix_MEM.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_RemLog.h Dimension.h FileIO.h FileName.h FileTypes.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Cmatrix.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajectoryFile.h TypeNameHolder.h Unit.h Vec3.h @@ -194,7 +195,7 @@ DataIO_VecTraj.o : DataIO_VecTraj.cpp ActionFrameCounter.h ArgList.h ArrayIterat DataIO_XVG.o : DataIO_XVG.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_XVG.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataIO_Xplor.o : DataIO_Xplor.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataIO.h DataIO_Xplor.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h FileIO.h FileName.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataSet.o : DataSet.cpp AssociatedData.h CpptrajFile.h CpptrajStdio.h DataSet.h Dimension.h FileIO.h FileName.h MetaData.h Parallel.h Range.h TextFormat.h -DataSetList.o : DataSetList.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h ClusterDist.h ClusterSieve.h ComplexArray.h Constants.h CoordinateInfo.h Cph.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Cmatrix_DISK.h DataSet_Cmatrix_MEM.h DataSet_Cmatrix_NOMEM.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_Coords_TRJ.h DataSet_GridDbl.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_PHREMD.h DataSet_PHREMD_Explicit.h DataSet_PHREMD_Implicit.h DataSet_Parameters.h DataSet_RemLog.h DataSet_StringVar.h DataSet_Tensor.h DataSet_Topology.h DataSet_Vector.h DataSet_Vector_Scalar.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_disk.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Dimension.h FileIO.h FileName.h Frame.h Grid.h GridBin.h Hungarian.h InputTrajCommon.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Cmatrix.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h SymmetricRmsdCalc.h SymmetricTensor.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h TypeNameHolder.h Unit.h Vec3.h +DataSetList.o : DataSetList.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h ClusterDist.h ClusterSieve.h CompactFrameArray.h ComplexArray.h Constants.h CoordinateInfo.h Cph.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Cmatrix_DISK.h DataSet_Cmatrix_MEM.h DataSet_Cmatrix_NOMEM.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_Coords_TRJ.h DataSet_GridDbl.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_PHREMD.h DataSet_PHREMD_Explicit.h DataSet_PHREMD_Implicit.h DataSet_Parameters.h DataSet_RemLog.h DataSet_StringVar.h DataSet_Tensor.h DataSet_Topology.h DataSet_Vector.h DataSet_Vector_Scalar.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_disk.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Dimension.h FileIO.h FileName.h Frame.h Grid.h GridBin.h Hungarian.h InputTrajCommon.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NC_Cmatrix.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h SymmetricRmsdCalc.h SymmetricTensor.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h TypeNameHolder.h Unit.h Vec3.h DataSet_1D.o : DataSet_1D.cpp ArrayIterator.h AssociatedData.h ComplexArray.h Constants.h Corr.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_1D.h Dimension.h FileIO.h FileName.h MetaData.h Parallel.h PubFFT.h Range.h TextFormat.h DataSet_3D.o : DataSet_3D.cpp AssociatedData.h Box.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_3D.h Dimension.h FileIO.h FileName.h GridBin.h Matrix_3x3.h MetaData.h Parallel.h Range.h TextFormat.h Vec3.h DataSet_Cmatrix.o : DataSet_Cmatrix.cpp ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h ClusterDist.h ClusterSieve.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_1D.h DataSet_Cmatrix.h DataSet_Coords.h Dimension.h FileIO.h FileName.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -202,7 +203,7 @@ DataSet_Cmatrix_DISK.o : DataSet_Cmatrix_DISK.cpp ArrayIterator.h AssociatedData DataSet_Cmatrix_MEM.o : DataSet_Cmatrix_MEM.cpp ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h ClusterDist.h ClusterSieve.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_1D.h DataSet_Cmatrix.h DataSet_Cmatrix_MEM.h DataSet_Coords.h Dimension.h FileIO.h FileName.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataSet_Cmatrix_NOMEM.o : DataSet_Cmatrix_NOMEM.cpp ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h ClusterDist.h ClusterSieve.h Constants.h CoordinateInfo.h CpptrajFile.h DataSet.h DataSet_1D.h DataSet_Cmatrix.h DataSet_Cmatrix_NOMEM.h DataSet_Coords.h Dimension.h FileIO.h FileName.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataSet_Coords.o : DataSet_Coords.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h -DataSet_Coords_CRD.o : DataSet_Coords_CRD.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h DataSet_Coords_CRD.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h +DataSet_Coords_CRD.o : DataSet_Coords_CRD.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h DataSet_Coords_CRD.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Topology.h TypeNameHolder.h Unit.h Vec3.h DataSet_Coords_REF.o : DataSet_Coords_REF.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Topology.h TrajFrameCounter.h Trajin.h Trajin_Single.h TypeNameHolder.h Unit.h Vec3.h DataSet_Coords_TRJ.o : DataSet_Coords_TRJ.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h DataSet_Coords_TRJ.h Dimension.h FileIO.h FileName.h Frame.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h Trajin_Single.h TypeNameHolder.h Unit.h Vec3.h DataSet_GridDbl.o : DataSet_GridDbl.cpp ArrayIterator.h AssociatedData.h Box.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_3D.h DataSet_GridDbl.h Dimension.h FileIO.h FileName.h Grid.h GridBin.h Matrix_3x3.h MetaData.h Parallel.h Range.h StringRoutines.h TextFormat.h Vec3.h @@ -244,7 +245,7 @@ EnsembleOut_Single.o : EnsembleOut_Single.cpp ActionFrameCounter.h ArgList.h Ato Ewald.o : Ewald.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h EnergyKernel_Adjust.h EnergyKernel_Nonbond.h Ewald.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h PairListLoop.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Ewald_ParticleMesh.o : Ewald_ParticleMesh.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h Ewald.h Ewald_ParticleMesh.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h helpme_standalone.h Ewald_Regular.o : Ewald_Regular.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h Ewald.h Ewald_Regular.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Exec_AddMissingRes.o : Exec_AddMissingRes.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnergyArray.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_AddMissingRes.h Exec_AddMissingRes_Pres.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h Trajin_Single.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Exec_AddMissingRes.o : Exec_AddMissingRes.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnergyArray.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_AddMissingRes.h Exec_AddMissingRes_Pres.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h Trajin_Single.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_Analyze.o : Exec_Analyze.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Analyze.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Calc.o : Exec_Calc.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Calc.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h RPNcalc.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CatCrd.o : Exec_CatCrd.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CatCrd.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -253,7 +254,7 @@ Exec_ClusterMap.o : Exec_ClusterMap.cpp Action.h ActionList.h ActionState.h Anal Exec_CombineCoords.o : Exec_CombineCoords.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CombineCoords.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Commands.o : Exec_Commands.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Commands.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CompareTop.o : Exec_CompareTop.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CompareTop.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_CrdAction.o : Exec_CrdAction.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdAction.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_CrdAction.o : Exec_CrdAction.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdAction.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_CrdOut.o : Exec_CrdOut.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CrdOut.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_CreateSet.o : Exec_CreateSet.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_CreateSet.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h RPNcalc.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataFile.o : Exec_DataFile.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFile.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -270,7 +271,7 @@ Exec_ParmBox.o : Exec_ParmBox.cpp Action.h ActionList.h ActionState.h Analysis.h Exec_ParmSolvent.o : Exec_ParmSolvent.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmSolvent.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmStrip.o : Exec_ParmStrip.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmStrip.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmWrite.o : Exec_ParmWrite.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmWrite.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_PermuteDihedrals.o : Exec_PermuteDihedrals.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PermuteDihedrals.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImagedAction.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Exec_PermuteDihedrals.o : Exec_PermuteDihedrals.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PermuteDihedrals.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImagedAction.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_Precision.o : Exec_Precision.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Precision.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PrepareForLeap.o : Exec_PrepareForLeap.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrepareForLeap.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PrintData.o : Exec_PrintData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrintData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -284,7 +285,7 @@ Exec_SequenceAlign.o : Exec_SequenceAlign.cpp Action.h ActionFrameCounter.h Acti Exec_Set.o : Exec_Set.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_StringVar.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Set.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Show.o : Exec_Show.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_StringVar.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Show.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_SortEnsembleData.o : Exec_SortEnsembleData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_PHREMD.h DataSet_PHREMD_Explicit.h DataSet_PHREMD_Implicit.h DataSet_pH.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_SortEnsembleData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_SplitCoords.o : Exec_SplitCoords.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_SplitCoords.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_SplitCoords.o : Exec_SplitCoords.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_SplitCoords.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_System.o : Exec_System.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_System.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Top.o : Exec_Top.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Top.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h TopInfo.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Traj.o : Exec_Traj.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Traj.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -318,7 +319,7 @@ KDE.o : KDE.cpp AssociatedData.h Constants.h CpptrajFile.h CpptrajStdio.h DataSe MapAtom.o : MapAtom.cpp Atom.h MapAtom.h NameType.h SymbolExporting.h MaskArray.o : MaskArray.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h MaskToken.o : MaskToken.cpp ArgList.h Atom.h Box.h CpptrajStdio.h DistRoutines.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Unit.h Vec3.h -Matrix_3x3.o : Matrix_3x3.cpp Constants.h CpptrajStdio.h Matrix_3x3.h Vec3.h +Matrix_3x3.o : Matrix_3x3.cpp Constants.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h MetaData.o : MetaData.cpp CpptrajStdio.h FileName.h MetaData.h Range.h StringRoutines.h Minimize_SteepestDescent.o : Minimize_SteepestDescent.cpp ActionFrameCounter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h EnergyArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Mol.o : Mol.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Mol.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -357,7 +358,7 @@ RemdReservoirNC.o : RemdReservoirNC.cpp Atom.h AtomMask.h Box.h CoordinateInfo.h Residue.o : Residue.cpp NameType.h Residue.h SDFfile.o : SDFfile.cpp Atom.h CpptrajFile.h FileIO.h FileName.h NameType.h Parallel.h SDFfile.h StringRoutines.h SymbolExporting.h SimplexMin.o : SimplexMin.cpp AssociatedData.h CpptrajFile.h CpptrajStdio.h DataSet.h Dimension.h FileIO.h FileName.h MetaData.h Parallel.h Random.h Range.h SimplexMin.h TextFormat.h -SpaceGroup.o : SpaceGroup.cpp Matrix_3x3.h SpaceGroup.h Vec3.h +SpaceGroup.o : SpaceGroup.cpp Matrix_3x3.h Parallel.h SpaceGroup.h Vec3.h Spline.o : Spline.cpp CpptrajStdio.h Spline.h StringRoutines.o : StringRoutines.cpp CpptrajStdio.h StringRoutines.h StructureCheck.o : StructureCheck.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index 159268f8a2..ba94b55764 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -162,6 +162,7 @@ COMMON_SOURCES= \ Cmd.cpp \ CmdInput.cpp \ CmdList.cpp \ + CompactFrameArray.cpp \ ComplexArray.cpp \ Constraints.cpp \ ControlBlock_For.cpp \ From 2578cdc7c4f9089f9e124459a2bd69d07a9de3e9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:35:05 -0500 Subject: [PATCH 018/285] Add Resize function --- src/CompactFrameArray.cpp | 11 ++++++++--- src/CompactFrameArray.h | 5 +++++ 2 files changed, 13 insertions(+), 3 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index e2fb8cd74e..74af155f15 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -19,6 +19,12 @@ void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Co currentOffset += sizeIn; } +/** Allocate for specified number of frames. */ +void CompactFrameArray::Resize(int nframes) { + if (nframes > 0 && !offsets_.empty()) + compactFrames_.resize( offsets_.back() * nframes ); +} + /** Set up frame array. */ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned int natoms, int nframes) { @@ -56,10 +62,9 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i offsets_.push_back( currentOffset ); // Allocate for specified number of frames - if (nframes > 0) - compactFrames_.resize( offsets_.back() * nframes ); + Resize(nframes); - mprintf("DEBUG: CompactFrameArray has the following components:\n"); + mprintf("DEBUG: CompactFrameArray (%i frames) has the following components:\n", nframes); for (unsigned int cidx = 0; cidx != components_.size(); cidx++) mprintf("\t%20s : %li - %li\n", CoordinateInfo::ComponentStr(components_[cidx]), offsets_[cidx], offsets_[cidx+1]); diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 0d96768e2b..f647cf201d 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -6,6 +6,11 @@ class CompactFrameArray { public: CompactFrameArray(); + /// \return True if set up for any components + bool HasComponents() const { return !(components_.empty()); } + + /// Allocate for specified number of frames + void Resize(int); /// Set up frame array to hold coordinate info with specified # atoms, optionally # frames. int SetupFrameArray(CoordinateInfo const&, unsigned int, int); From 48a2fa8121c4a8bae8d1538d650a5c597cbb34ba Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 09:43:23 -0500 Subject: [PATCH 019/285] Add != operator --- src/CompactFrameArray.cpp | 15 +++++++++++++++ src/CompactFrameArray.h | 2 ++ 2 files changed, 17 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 74af155f15..c3914633cc 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -25,6 +25,21 @@ void CompactFrameArray::Resize(int nframes) { compactFrames_.resize( offsets_.back() * nframes ); } +/** Compare components and offsets */ +bool CompactFrameArray::operator!=(CompactFrameArray const& rhs) const { + if (components_.size() != rhs.components_.size() || + offsets_.size() != rhs.offsets_.size()) + return true; + for (unsigned int cidx = 0; cidx != components_.size(); cidx++) + { + if (components_[cidx] != rhs.components_[cidx]) return true; + if (offsets_[cidx] != rhs.offsets_[cidx] ) return true; + } + if (offsets_.size() > 0 && offsets_.back() != rhs.offsets_.back()) + return true; + return false; +} + /** Set up frame array. */ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned int natoms, int nframes) { diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index f647cf201d..32ad431609 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -8,6 +8,8 @@ class CompactFrameArray { /// \return True if set up for any components bool HasComponents() const { return !(components_.empty()); } + /// \return True if components/offsets do not match + bool operator!=(CompactFrameArray const&) const; /// Allocate for specified number of frames void Resize(int); From 26510f9def10d0288579e64a5c9ea0ea51dbd519 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 11:18:36 -0500 Subject: [PATCH 020/285] Add iterators to frames and FrameSize --- src/CompactFrameArray.cpp | 8 ++++++++ src/CompactFrameArray.h | 9 +++++++++ 2 files changed, 17 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index c3914633cc..f551b6e303 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -25,6 +25,14 @@ void CompactFrameArray::Resize(int nframes) { compactFrames_.resize( offsets_.back() * nframes ); } +/** \return Size of a single frame in elements. */ +unsigned int CompactFrameArray::FrameSize() const { + if (offsets_.empty()) + return 0; + else + return (unsigned int)offsets_.back(); +} + /** Compare components and offsets */ bool CompactFrameArray::operator!=(CompactFrameArray const& rhs) const { if (components_.size() != rhs.components_.size() || diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 32ad431609..eb7a8e23e0 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -8,9 +8,18 @@ class CompactFrameArray { /// \return True if set up for any components bool HasComponents() const { return !(components_.empty()); } + /// \return Size of a single frame in elements + unsigned int FrameSize() const; /// \return True if components/offsets do not match bool operator!=(CompactFrameArray const&) const; + typedef std::vector::iterator iterator; + typedef std::vector::const_iterator const_iterator; + /// \return Modifiable iterator to beginning of specified frame + iterator frameBegin(unsigned int idx) { return compactFrames_.begin() + (idx * offsets_.back()); } + /// \return Const interator to beginning of specified frame + const_iterator frameBegin(unsigned int idx) const { return compactFrames_.begin() + (idx * offsets_.back()); } + /// Allocate for specified number of frames void Resize(int); /// Set up frame array to hold coordinate info with specified # atoms, optionally # frames. From 120facc5707ead5c7f3ffd8bd4c3d819873cb4ad Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 11:28:47 -0500 Subject: [PATCH 021/285] Add SizeInBytes --- src/CompactFrameArray.cpp | 29 +++++++++++++++++++---------- src/CompactFrameArray.h | 2 ++ 2 files changed, 21 insertions(+), 10 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index f551b6e303..65176a5275 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -9,16 +9,6 @@ CompactFrameArray::CompactFrameArray() //: std::fill(componentIdx_, componentIdx_+CoordinateInfo::NCOMPONENTS, -1); } -/** Add component of specified size to array, update the offset. */ -void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Component compIn, - long int sizeIn) -{ - componentIdx_[compIn] = components_.size(); - components_.push_back( compIn ); - offsets_.push_back( currentOffset ); - currentOffset += sizeIn; -} - /** Allocate for specified number of frames. */ void CompactFrameArray::Resize(int nframes) { if (nframes > 0 && !offsets_.empty()) @@ -33,6 +23,15 @@ unsigned int CompactFrameArray::FrameSize() const { return (unsigned int)offsets_.back(); } +/** \return Total size of the array in bytes. */ +unsigned int CompactFrameArray::SizeInBytes() const { + return ( compactFrames_.size() * sizeof(float) + + CoordinateInfo::NCOMPONENTS * sizeof(int) + + components_.size() * sizeof(CoordinateInfo::Component) + + offsets_.size() * sizeof(long int) + ); +} + /** Compare components and offsets */ bool CompactFrameArray::operator!=(CompactFrameArray const& rhs) const { if (components_.size() != rhs.components_.size() || @@ -48,6 +47,16 @@ bool CompactFrameArray::operator!=(CompactFrameArray const& rhs) const { return false; } +/** Add component of specified size to array, update the offset. */ +void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Component compIn, + long int sizeIn) +{ + componentIdx_[compIn] = components_.size(); + components_.push_back( compIn ); + offsets_.push_back( currentOffset ); + currentOffset += sizeIn; +} + /** Set up frame array. */ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned int natoms, int nframes) { diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index eb7a8e23e0..cc7ab24a53 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -8,6 +8,8 @@ class CompactFrameArray { /// \return True if set up for any components bool HasComponents() const { return !(components_.empty()); } + /// \return Array size in bytes. + unsigned int SizeInBytes() const; /// \return Size of a single frame in elements unsigned int FrameSize() const; /// \return True if components/offsets do not match From a005968b0bafa511e05a0340058a317ebbcda3a4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 11:31:12 -0500 Subject: [PATCH 022/285] Start rewriting the coords dataset class. --- src/DataSet_Coords_CRD.cpp | 55 +++++++++++++++++--------------------- src/DataSet_Coords_CRD.h | 8 +++--- 2 files changed, 29 insertions(+), 34 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index bb94b973b6..137389588a 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -4,8 +4,11 @@ /** Reserve space for coords. */ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { - if (!sizeIn.empty()) - coords_.reserve( sizeIn[0] ); + if (!sizeIn.empty()) { + framesToReserve_ = (int)sizeIn[0]; + if (frames_.HasComponents()) + frames_.Resize( framesToReserve_ ); + } return 0; } @@ -13,61 +16,53 @@ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { int DataSet_Coords_CRD::MemAlloc( SizeArray const& sizeIn ) { mprintf("DEBUG: Resize %s to %zu\n", legend(), sizeIn[0]); if (!sizeIn.empty()) { - coords_.resize( sizeIn[0] ); + framesToReserve_ = (int)sizeIn[0]; + frames_.Resize( framesToReserve_ ); } return 0; } -/** Copy block from incoming set of same type. */ +/** Copy block from incoming set of same type. + * \param startIdx Position in this set to copy to. + * \param dptrIn Set to copy from. + * \param pos Position in dptrIn to copy from. + * \param nelts Number of elements from dptrIn to copy. + */ void DataSet_Coords_CRD::CopyBlock(size_t startIdx, DataSet const* dptrIn, size_t pos, size_t nelts) { DataSet_Coords_CRD const& setIn = static_cast( *dptrIn ); // Check that this is compatible - if (numCrd_ == 0) { + if (!frames_.HasComponents()) { CoordsSetup( setIn.top_, setIn.cInfo_ ); } else { - if (numCrd_ != setIn.numCrd_ || numBoxCrd_ != setIn.numBoxCrd_) { + if (frames_ != setIn.frames_) { mprinterr("Error: Cannot set %s sizes do not match set %s, cannot copy.\n", legend(), setIn.legend()); return; } } - CRDarray::iterator begin = coords_.begin() + startIdx; - std::fill( begin, begin + nelts, std::vector( numCrd_+numBoxCrd_ ) ); - CRDarray::const_iterator ptr = setIn.coords_.begin() + pos; - std::copy( ptr, ptr + nelts, begin ); + CompactFrameArray::iterator begin = frames_.frameBegin(startIdx); + CompactFrameArray::const_iterator ptr = setIn.frames_.frameBegin(pos); + std::copy( ptr, ptr + (nelts*frames_.FrameSize()), begin); } /** Set up COORDS with given Topology and coordinate info. */ int DataSet_Coords_CRD::CoordsSetup(Topology const& topIn, CoordinateInfo const& cInfoIn) { top_ = topIn; cInfo_ = cInfoIn; - numCrd_ = top_.Natom() * 3; - if (cInfo_.TrajBox().HasBox()) - numBoxCrd_ = 6; - else - numBoxCrd_ = 0; - // FIXME: The COORDS DataSet cannot store things like rep dims, times, or - // temperatures. Remove these from the CoordinateInfo and warn. - if (cInfo_.ReplicaDimensions().Ndims() > 0) { - mprintf("Warning: COORDS data sets do not store replica dimensions.\n"); - cInfo_.SetReplicaDims( ReplicaDimArray() ); - } - if (cInfo_.HasTemp()) { - mprintf("Warning: COORDS data sets do not store temperatures.\n"); - cInfo_.SetTemperature( false ); - } - if (cInfo_.HasTime()) { - mprintf("Warning: COORDS data sets do not store times.\n"); - cInfo_.SetTime( false ); + + if (frames_.SetupFrameArray(cInfo_, topIn.Natom(), framesToReserve)) { + mprinterr("Internal Error: Could not set up CompactFrameArray for '%s'\n", legend()); + return 1; } + return 0; } - +/* size_t DataSet_Coords_CRD::sizeInBytes(size_t nframes, size_t natom, size_t nbox) { size_t frame_size_bytes = ((natom * 3UL) + nbox) * sizeof(float); return ((nframes * frame_size_bytes) + sizeof(CRDarray)); -} +}*/ #ifdef MPI int DataSet_Coords_CRD::Sync(size_t total, std::vector const& rank_frames, diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index 9f4831319a..d0c6dd00d6 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -1,6 +1,8 @@ #ifndef INC_DATASET_COORDS_CRD_H #define INC_DATASET_COORDS_CRD_H #include "DataSet_Coords.h" +#include "CompactFrameArray.h" +/// Hold a reduced-precision array of Frames class DataSet_Coords_CRD : public DataSet_Coords { public: DataSet_Coords_CRD() : DataSet_Coords(COORDS), numCrd_(0), numBoxCrd_(0) {} @@ -43,9 +45,7 @@ class DataSet_Coords_CRD : public DataSet_Coords { private: static size_t sizeInBytes(size_t, size_t, size_t); - typedef std::vector CRDarray; - CRDarray coords_; ///< Array of coordinate frames. - int numCrd_; ///< Number of coordinates - int numBoxCrd_; ///< Number of box coords (0 or 6). + CompactFrameArray frames_; + int framesToReserve_; ///< Frames to reserve set by Allocate() for use in CoordsSetup() }; #endif From c4aaf5d0a1ff3e62a9da1641db87959eb0c121a9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 13:45:48 -0500 Subject: [PATCH 023/285] Have the Set routines use an internal index that can allocate on the fly if needed --- src/CompactFrameArray.cpp | 70 +++++++++++++++++++++++++++------------ src/CompactFrameArray.h | 17 ++++++---- 2 files changed, 58 insertions(+), 29 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 65176a5275..6f4ba064a7 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -3,16 +3,19 @@ #include // std::fill /** CONSTRUCTOR */ -CompactFrameArray::CompactFrameArray() //: -// frameSize_(0) +CompactFrameArray::CompactFrameArray() : + currentIdx_(0), + maxIdx_(0) { std::fill(componentIdx_, componentIdx_+CoordinateInfo::NCOMPONENTS, -1); } /** Allocate for specified number of frames. */ void CompactFrameArray::Resize(int nframes) { - if (nframes > 0 && !offsets_.empty()) + if (nframes > 0 && !offsets_.empty()) { compactFrames_.resize( offsets_.back() * nframes ); + maxIdx_ = nframes; + } } /** \return Size of a single frame in elements. */ @@ -28,7 +31,8 @@ unsigned int CompactFrameArray::SizeInBytes() const { return ( compactFrames_.size() * sizeof(float) + CoordinateInfo::NCOMPONENTS * sizeof(int) + components_.size() * sizeof(CoordinateInfo::Component) + - offsets_.size() * sizeof(long int) + offsets_.size() * sizeof(long int) + + 2 * sizeof(unsigned int) ); } @@ -104,66 +108,88 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i return 0; } +// ----------------------------------------------------------------------------- +/// \return 1 and print a error message that the given component is not in the array. static inline int ComponentNotFoundErr(CoordinateInfo::Component cmpt) { mprinterr("Error: Component '%s' not present.\n", CoordinateInfo::ComponentStr(cmpt)); return 1; } -int CompactFrameArray::SetFromDblPtr(unsigned int idx, const double* ptrIn, CoordinateInfo::Component cmpt) +/** Seek to frame, allocate if necessary. */ +void CompactFrameArray::SeekAndAllocate(unsigned int idx) { + if (idx >= maxIdx_) { + compactFrames_.resize( (idx+1) * offsets_.back() ); + maxIdx_ = idx+1; + } + currentIdx_ = idx; + //unsigned int frameBeginIdx = idx * offsets_.back(); + //if (frameBeginIdx >= compactFrames_.size()) { + // } + //frameBegin_ = &compactFrames_[0] + frameBeginIdx; +} + +/** Set component at current frame from given double pointer. */ +int CompactFrameArray::SetFromDblPtr(const double* ptrIn, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; if (cidx < 0) return ComponentNotFoundErr(cmpt); - float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + float* frameBegin = (&compactFrames_[0]) + (currentIdx_ * offsets_.back()); const double* ptr = ptrIn; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) frameBegin[i] = (float)(*ptr); return 0; } -int CompactFrameArray::GetToDblPtr(double* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) -const +/** Set component at current frame from given integer pointer. */ +int CompactFrameArray::SetFromIntPtr(const int* ptrIn, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; if (cidx < 0) return ComponentNotFoundErr(cmpt); - const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); - double* ptr = ptrOut; + float* frameBegin = (&compactFrames_[0]) + (currentIdx_ * offsets_.back()); + const int* ptr = ptrIn; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) - *ptr = (double)(frameBegin[i]); + frameBegin[i] = (float)(*ptr); return 0; } -int CompactFrameArray::SetFromIntPtr(unsigned int idx, const int* ptrIn, CoordinateInfo::Component cmpt) +/** Set single value component at current frame. */ +int CompactFrameArray::SetFromDblVal(double dval, CoordinateInfo::Component cmpt) { int cidx = componentIdx_[cmpt]; if (cidx < 0) return ComponentNotFoundErr(cmpt); - float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); - const int* ptr = ptrIn; - for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) - frameBegin[i] = (float)(*ptr); + float* frameBegin = (&compactFrames_[0]) + (currentIdx_ * offsets_.back()); + frameBegin[offsets_[cidx]] = (float)dval; return 0; } -int CompactFrameArray::GetToIntPtr(int* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) +// ----------------------------------------------------------------------------- +/** Copy component to given double pointer. */ +int CompactFrameArray::GetToDblPtr(double* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) const { int cidx = componentIdx_[cmpt]; if (cidx < 0) return ComponentNotFoundErr(cmpt); const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); - int* ptr = ptrOut; + double* ptr = ptrOut; for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) - *ptr = (int)(frameBegin[i]); + *ptr = (double)(frameBegin[i]); return 0; } -int CompactFrameArray::SetFromDblVal(unsigned int idx, double dval, CoordinateInfo::Component cmpt) +/** Copy component to given integer pointer. */ +int CompactFrameArray::GetToIntPtr(int* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) +const { int cidx = componentIdx_[cmpt]; if (cidx < 0) return ComponentNotFoundErr(cmpt); - float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); - frameBegin[offsets_[cidx]] = (float)dval; + const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + int* ptr = ptrOut; + for (long int i = offsets_[cidx]; i != offsets_[cidx+1]; ++i, ++ptr) + *ptr = (int)(frameBegin[i]); return 0; } +/** \return Single value component. */ float CompactFrameArray::GetVal(unsigned int idx, CoordinateInfo::Component cmpt) const { diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index cc7ab24a53..a97fd7d354 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -27,17 +27,19 @@ class CompactFrameArray { /// Set up frame array to hold coordinate info with specified # atoms, optionally # frames. int SetupFrameArray(CoordinateInfo const&, unsigned int, int); + /// Seek to specified frame, allocate space if necessary. + void SeekAndAllocate(unsigned int); /// Copy component from double array to specified frame - int SetFromDblPtr(unsigned int, const double*, CoordinateInfo::Component); + int SetFromDblPtr(const double*, CoordinateInfo::Component); + /// Copy component from integer array to specified frame + int SetFromIntPtr(const int*, CoordinateInfo::Component); + /// Copy component from double value to specified frame + int SetFromDblVal(double, CoordinateInfo::Component); + /// Copy component from specified frame to double array int GetToDblPtr(double*, unsigned int, CoordinateInfo::Component) const; - /// Copy component from integer array to specified frame - int SetFromIntPtr(unsigned int, const int*, CoordinateInfo::Component); /// Copy component from specified frame to integer array int GetToIntPtr(int*, unsigned int, CoordinateInfo::Component) const; - - /// Copy component from double value to specified frame - int SetFromDblVal(unsigned int, double, CoordinateInfo::Component); /// \return component for specified frame (assumes size is 1) float GetVal(unsigned int, CoordinateInfo::Component) const; private: @@ -48,6 +50,7 @@ class CompactFrameArray { int componentIdx_[CoordinateInfo::NCOMPONENTS]; ///< Index into arrays for each component std::vector components_; ///< List info contained in this array. std::vector offsets_; ///< Offsets for each component present. - //unsigned int frameSize_; ///< Size of each individual frame. + unsigned int currentIdx_; ///< Current frame position. + unsigned int maxIdx_; ///< Max frame position. }; #endif From 55cf54f709d9550337e55cb06260edf1eccde428 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 13:47:13 -0500 Subject: [PATCH 024/285] Set current index to 0 --- src/CompactFrameArray.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 6f4ba064a7..c0d60daf14 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -99,8 +99,9 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i // Allocate for specified number of frames Resize(nframes); + currentIdx_ = 0; - mprintf("DEBUG: CompactFrameArray (%i frames) has the following components:\n", nframes); + mprintf("DEBUG: CompactFrameArray (%u frames) has the following components:\n", maxIdx_); for (unsigned int cidx = 0; cidx != components_.size(); cidx++) mprintf("\t%20s : %li - %li\n", CoordinateInfo::ComponentStr(components_[cidx]), offsets_[cidx], offsets_[cidx+1]); From 902a22e277fdc2e575482dfc6667c7da58acab71 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 15:48:11 -0500 Subject: [PATCH 025/285] Make current and max index integers so -1 current index means empty frame. Add NextAndAllocate() --- src/CompactFrameArray.cpp | 15 +++++++++++---- src/CompactFrameArray.h | 6 ++++-- 2 files changed, 15 insertions(+), 6 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index c0d60daf14..2d2b9fdcc5 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -4,7 +4,7 @@ /** CONSTRUCTOR */ CompactFrameArray::CompactFrameArray() : - currentIdx_(0), + currentIdx_(-1), maxIdx_(0) { std::fill(componentIdx_, componentIdx_+CoordinateInfo::NCOMPONENTS, -1); @@ -15,6 +15,8 @@ void CompactFrameArray::Resize(int nframes) { if (nframes > 0 && !offsets_.empty()) { compactFrames_.resize( offsets_.back() * nframes ); maxIdx_ = nframes; + if (currentIdx_ >= maxIdx_) + currentIdx_ = maxIdx_ - 1; } } @@ -32,7 +34,7 @@ unsigned int CompactFrameArray::SizeInBytes() const { CoordinateInfo::NCOMPONENTS * sizeof(int) + components_.size() * sizeof(CoordinateInfo::Component) + offsets_.size() * sizeof(long int) + - 2 * sizeof(unsigned int) + 2 * sizeof(int) // currentIdx_ and maxIdx_ ); } @@ -99,7 +101,7 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i // Allocate for specified number of frames Resize(nframes); - currentIdx_ = 0; + currentIdx_ = -1; mprintf("DEBUG: CompactFrameArray (%u frames) has the following components:\n", maxIdx_); for (unsigned int cidx = 0; cidx != components_.size(); cidx++) @@ -118,7 +120,7 @@ static inline int ComponentNotFoundErr(CoordinateInfo::Component cmpt) { /** Seek to frame, allocate if necessary. */ void CompactFrameArray::SeekAndAllocate(unsigned int idx) { - if (idx >= maxIdx_) { + if ((int)idx >= maxIdx_) { compactFrames_.resize( (idx+1) * offsets_.back() ); maxIdx_ = idx+1; } @@ -129,6 +131,11 @@ void CompactFrameArray::SeekAndAllocate(unsigned int idx) { //frameBegin_ = &compactFrames_[0] + frameBeginIdx; } +/** Advance to next frame, allocte if necessary. */ +void CompactFrameArray::NextAndAllocate() { + SeekAndAllocate( currentIdx_+1 ); +} + /** Set component at current frame from given double pointer. */ int CompactFrameArray::SetFromDblPtr(const double* ptrIn, CoordinateInfo::Component cmpt) { diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index a97fd7d354..29cb8c3316 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -29,6 +29,8 @@ class CompactFrameArray { /// Seek to specified frame, allocate space if necessary. void SeekAndAllocate(unsigned int); + /// Advance to next frame, allocate space if necessary. + void NextAndAllocate(); /// Copy component from double array to specified frame int SetFromDblPtr(const double*, CoordinateInfo::Component); /// Copy component from integer array to specified frame @@ -50,7 +52,7 @@ class CompactFrameArray { int componentIdx_[CoordinateInfo::NCOMPONENTS]; ///< Index into arrays for each component std::vector components_; ///< List info contained in this array. std::vector offsets_; ///< Offsets for each component present. - unsigned int currentIdx_; ///< Current frame position. - unsigned int maxIdx_; ///< Max frame position. + int currentIdx_; ///< Current frame position. -1 indicates empty array. + int maxIdx_; ///< Max frame position. }; #endif From ff33e369ed8fb76f8089a7e78ba96e645c823cec Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 16:00:12 -0500 Subject: [PATCH 026/285] Start incorporating CompactFrameArray --- src/CompactFrameArray.h | 4 ++++ src/DataSet_Coords_CRD.cpp | 15 ++++++++++++++- src/DataSet_Coords_CRD.h | 20 +++++++++----------- 3 files changed, 27 insertions(+), 12 deletions(-) diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 29cb8c3316..54e22ea24d 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -8,6 +8,10 @@ class CompactFrameArray { /// \return True if set up for any components bool HasComponents() const { return !(components_.empty()); } + /// \return True if set up for specific component + bool HasComponent(CoordinateInfo::Component c) const { return (components_[c] > -1); } + /// \return Max number of frames that can fit in the array + int MaxFrames() const { return maxIdx_; } /// \return Array size in bytes. unsigned int SizeInBytes() const; /// \return Size of a single frame in elements diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 137389588a..a5c0d82339 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -2,6 +2,11 @@ #include "CpptrajStdio.h" #include "StringRoutines.h" // ByteString +/** CONSTRUCTOR */ +DataSet_Coords_CRD::DataSet_Coords_CRD() : + DataSet_Coords(COORDS) +{} + /** Reserve space for coords. */ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { if (!sizeIn.empty()) { @@ -51,13 +56,21 @@ int DataSet_Coords_CRD::CoordsSetup(Topology const& topIn, CoordinateInfo const& top_ = topIn; cInfo_ = cInfoIn; - if (frames_.SetupFrameArray(cInfo_, topIn.Natom(), framesToReserve)) { + if (frames_.SetupFrameArray(cInfo_, topIn.Natom(), framesToReserve_)) { mprinterr("Internal Error: Could not set up CompactFrameArray for '%s'\n", legend()); return 1; } return 0; } + +void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { + frames_.NextAndAllocate(); + + if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.SetFromDblPtr(fIn.xAddress(), CoordinateInfo::POSITION); + if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.SetFromDblPtr(fIn.vAddress(), CoordinateInfo::VELOCITY); +} + /* size_t DataSet_Coords_CRD::sizeInBytes(size_t nframes, size_t natom, size_t nbox) { size_t frame_size_bytes = ((natom * 3UL) + nbox) * sizeof(float); diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index d0c6dd00d6..e286d46884 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -5,10 +5,10 @@ /// Hold a reduced-precision array of Frames class DataSet_Coords_CRD : public DataSet_Coords { public: - DataSet_Coords_CRD() : DataSet_Coords(COORDS), numCrd_(0), numBoxCrd_(0) {} + DataSet_Coords_CRD(); static DataSet* Alloc() { return (DataSet*)new DataSet_Coords_CRD(); } // ----- DataSet functions ------------------- - size_t Size() const { return coords_.size(); } + size_t Size() const { return frames_.MaxFrames(); } SizeArray DimSizes() const { return SizeArray(1, Size()); } # ifdef MPI int Sync(size_t, std::vector const&, Parallel::Comm const&); @@ -17,33 +17,31 @@ class DataSet_Coords_CRD : public DataSet_Coords { void Add(size_t, const void*) {} int Allocate(SizeArray const&); /// \return Size in bytes of set - size_t MemUsageInBytes() const { return EstSizeInBytes(Size()); } + size_t MemUsageInBytes() const { return frames_.SizeInBytes(); } int MemAlloc(SizeArray const&); void CopyBlock(size_t, const DataSet*, size_t, size_t); // ----- DataSet_Coords functions ------------ /// Add a frame. - inline void AddFrame(Frame const& fIn) { - coords_.push_back( fIn.ConvertToCRD(numBoxCrd_, cInfo_.HasVel()) ); - } + void AddFrame(Frame const&); /// Get a frame at position. inline void GetFrame(int idx, Frame& fIn) { - fIn.SetFromCRD( coords_[idx], numCrd_, numBoxCrd_, cInfo_.HasVel() ); + //fIn.SetFromCRD( coords_[idx], numCrd_, numBoxCrd_, cInfo_.HasVel() ); } /// Get a frame at position corresponding to mask. inline void GetFrame(int idx, Frame& fIn, AtomMask const& mIn) { - fIn.SetFromCRD( coords_[idx], mIn, numCrd_, numBoxCrd_, cInfo_.HasVel() ); + //fIn.SetFromCRD( coords_[idx], mIn, numCrd_, numBoxCrd_, cInfo_.HasVel() ); } /// Set CRD at position with frame. inline void SetCRD(int idx, Frame const& fIn) { - coords_[idx] = fIn.ConvertToCRD(numBoxCrd_, cInfo_.HasVel()); + //coords_[idx] = fIn.ConvertToCRD(numBoxCrd_, cInfo_.HasVel()); } /// Set topology and coordinate information int CoordsSetup(Topology const&, CoordinateInfo const&); // ------------------------------------------- /// \return estimated size in bytes for given # of frames. - size_t EstSizeInBytes(size_t nframes) const { return sizeInBytes(nframes, Top().Natom(), numBoxCrd_); } + //size_t EstSizeInBytes(size_t nframes) const { return sizeInBytes(nframes, Top().Natom(), numBoxCrd_); } private: - static size_t sizeInBytes(size_t, size_t, size_t); + //static size_t sizeInBytes(size_t, size_t, size_t); CompactFrameArray frames_; int framesToReserve_; ///< Frames to reserve set by Allocate() for use in CoordsSetup() From 673a373b25af1981f6c8eef4207deb0097180b40 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 16:06:18 -0500 Subject: [PATCH 027/285] Add more components --- src/Box.h | 2 ++ src/DataSet_Coords_CRD.cpp | 5 +++++ 2 files changed, 7 insertions(+) diff --git a/src/Box.h b/src/Box.h index 62a77258c6..fa772226bc 100644 --- a/src/Box.h +++ b/src/Box.h @@ -59,6 +59,8 @@ class Box { Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } + Matrix_3x3 const& UnitCell() const { return unitCell_; } + // For interfacing with file IO //double* boxPtr() { return box_; } //const double* boxPtr() const { return box_; } diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index a5c0d82339..a1954a1f84 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -69,6 +69,11 @@ void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.SetFromDblPtr(fIn.xAddress(), CoordinateInfo::POSITION); if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.SetFromDblPtr(fIn.vAddress(), CoordinateInfo::VELOCITY); + if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.SetFromDblPtr(fIn.fAddress(), CoordinateInfo::FORCE); + if (frames_.HasComponent(CoordinateInfo::BOX)) frames_.SetFromDblPtr(fIn.BoxCrd().UnitCell().Dptr(), CoordinateInfo::BOX); + if (frames_.HasComponent(CoordinateInfo::TEMPERATURE)) frames_.SetFromDblVal(fIn.Temperature(), CoordinateInfo::TEMPERATURE); + if (frames_.HasComponent(CoordinateInfo::PH)) frames_.SetFromDblVal(fIn.pH(), CoordinateInfo::PH); + if (frames_.HasComponent(CoordinateInfo::REDOX)) frames_.SetFromDblVal(fIn.RedOx(), CoordinateInfo::REDOX); } /* From c2d6993fe788d54f1ba9684c54e26ecb5e97853b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 19:40:14 -0500 Subject: [PATCH 028/285] Add Set from integer function --- src/CompactFrameArray.cpp | 9 +++++++++ src/CompactFrameArray.h | 2 ++ 2 files changed, 11 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 2d2b9fdcc5..98561b279a 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -170,6 +170,15 @@ int CompactFrameArray::SetFromDblVal(double dval, CoordinateInfo::Component cmpt return 0; } +/** Set single value component at current frame. */ +int CompactFrameArray::SetFromIntVal(int ival, CoordinateInfo::Component cmpt) +{ + int cidx = componentIdx_[cmpt]; + if (cidx < 0) return ComponentNotFoundErr(cmpt); + float* frameBegin = (&compactFrames_[0]) + (currentIdx_ * offsets_.back()); + frameBegin[offsets_[cidx]] = (float)ival; + return 0; +} // ----------------------------------------------------------------------------- /** Copy component to given double pointer. */ int CompactFrameArray::GetToDblPtr(double* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 54e22ea24d..4e0e9005e2 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -41,6 +41,8 @@ class CompactFrameArray { int SetFromIntPtr(const int*, CoordinateInfo::Component); /// Copy component from double value to specified frame int SetFromDblVal(double, CoordinateInfo::Component); + /// Copy component from integer value to specified frame + int SetFromIntVal(int, CoordinateInfo::Component); /// Copy component from specified frame to double array int GetToDblPtr(double*, unsigned int, CoordinateInfo::Component) const; From a66cd21ba3cc7f289972f013b7af12450198bf34 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 24 Nov 2020 19:46:34 -0500 Subject: [PATCH 029/285] Finish the AddFrame routine --- src/DataSet_Coords_CRD.cpp | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index a1954a1f84..7988521ea2 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -74,6 +74,11 @@ void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::TEMPERATURE)) frames_.SetFromDblVal(fIn.Temperature(), CoordinateInfo::TEMPERATURE); if (frames_.HasComponent(CoordinateInfo::PH)) frames_.SetFromDblVal(fIn.pH(), CoordinateInfo::PH); if (frames_.HasComponent(CoordinateInfo::REDOX)) frames_.SetFromDblVal(fIn.RedOx(), CoordinateInfo::REDOX); + if (frames_.HasComponent(CoordinateInfo::TIME)) frames_.SetFromDblVal(fIn.Time(), CoordinateInfo::TIME); + if (frames_.HasComponent(CoordinateInfo::STEP)) frames_.SetFromIntVal(fIn.Step(), CoordinateInfo::STEP); + if (frames_.HasComponent(CoordinateInfo::REMD_INDICES)) frames_.SetFromIntPtr(fIn.iAddress(), CoordinateInfo::REMD_INDICES); + if (frames_.HasComponent(CoordinateInfo::REPIDX)) frames_.SetFromIntVal(fIn.RepIdx(), CoordinateInfo::REPIDX); + if (frames_.HasComponent(CoordinateInfo::CRDIDX)) frames_.SetFromIntVal(fIn.CrdIdx(), CoordinateInfo::CRDIDX); } /* From 5077ae3c94a3c358da9941b8f3846181dd848ac9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 25 Nov 2020 08:47:11 -0500 Subject: [PATCH 030/285] Add SetupFromUcell --- src/Box.cpp | 12 ++++++++++++ src/Box.h | 2 ++ 2 files changed, 14 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 532d91b472..53b652793a 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -2,6 +2,7 @@ #include "Box.h" #include "Constants.h" // DEGRAD #include "CpptrajStdio.h" +#include // std::copy // CONSTRUCTOR Box::Box() : @@ -352,6 +353,17 @@ void Box::SetupFromShapeMatrix(const double* shape) { SetBoxType(); } +/** Set up Xyz Abg array and frac cell from unit cell. */ +void Box::SetupFromUcell(const double* ucell) { + std::copy(ucell, ucell+9, unitCell_.Dptr()); + + CalcXyzAbgFromUcell(box_, unitCell_); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + + SetBoxType(); +} + /** Set unit cell and fractional cell from XYZ ABG array. */ void Box::SetupFromXyzAbg(const double* xyzabg) { box_[0] = xyzabg[0]; diff --git a/src/Box.h b/src/Box.h index fa772226bc..cf7b607427 100644 --- a/src/Box.h +++ b/src/Box.h @@ -23,6 +23,8 @@ class Box { void SetupFromShapeMatrix(const double*); + void SetupFromUcell(const double*); + void SetupFromXyzAbg(const double*); //void SetBetaLengths(double,double,double,double); From 8eb26f90c9f0217de1caba13c8c9a4f7567815c6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 25 Nov 2020 08:48:51 -0500 Subject: [PATCH 031/285] Start adding the GetFrame routine --- src/DataSet_Coords_CRD.cpp | 11 +++++++++++ src/DataSet_Coords_CRD.h | 4 +--- 2 files changed, 12 insertions(+), 3 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 7988521ea2..284c953e6d 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -81,6 +81,17 @@ void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::CRDIDX)) frames_.SetFromIntVal(fIn.CrdIdx(), CoordinateInfo::CRDIDX); } +void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut) { + double dtmp[9]; + if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.GetToDblPtr(fOut.xAddress(), idx, CoordinateInfo::POSITION); + if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.GetToDblPtr(fOut.vAddress(), idx, CoordinateInfo::VELOCITY); + if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.GetToDblPtr(fOut.fAddress(), idx, CoordinateInfo::FORCE); + if (frames_.HasComponent(CoordinateInfo::BOX)) { + frames_.GetToDblPtr(dtmp, idx, CoordinateInfo::BOX); + fOut.ModifyBox().SetupFromUcell( dtmp ); + } + +} /* size_t DataSet_Coords_CRD::sizeInBytes(size_t nframes, size_t natom, size_t nbox) { size_t frame_size_bytes = ((natom * 3UL) + nbox) * sizeof(float); diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index e286d46884..781e1f483f 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -24,9 +24,7 @@ class DataSet_Coords_CRD : public DataSet_Coords { /// Add a frame. void AddFrame(Frame const&); /// Get a frame at position. - inline void GetFrame(int idx, Frame& fIn) { - //fIn.SetFromCRD( coords_[idx], numCrd_, numBoxCrd_, cInfo_.HasVel() ); - } + void GetFrame(int, Frame&); /// Get a frame at position corresponding to mask. inline void GetFrame(int idx, Frame& fIn, AtomMask const& mIn) { //fIn.SetFromCRD( coords_[idx], mIn, numCrd_, numBoxCrd_, cInfo_.HasVel() ); From 44153f2de1a18652b99b20c4c9428c51480c2cee Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 25 Nov 2020 10:35:26 -0500 Subject: [PATCH 032/285] Finish getting frame routine --- src/DataSet_Coords_CRD.cpp | 9 ++++++++- src/Frame.h | 4 ++++ 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 284c953e6d..7f442d9547 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -90,7 +90,14 @@ void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut) { frames_.GetToDblPtr(dtmp, idx, CoordinateInfo::BOX); fOut.ModifyBox().SetupFromUcell( dtmp ); } - + if (frames_.HasComponent(CoordinateInfo::TEMPERATURE)) fOut.SetTemperature(frames_.GetVal(idx, CoordinateInfo::TEMPERATURE)); + if (frames_.HasComponent(CoordinateInfo::PH)) fOut.Set_pH(frames_.GetVal(idx, CoordinateInfo::PH)); + if (frames_.HasComponent(CoordinateInfo::REDOX)) fOut.SetRedOx(frames_.GetVal(idx, CoordinateInfo::REDOX)); + if (frames_.HasComponent(CoordinateInfo::TIME)) fOut.SetTime(frames_.GetVal(idx, CoordinateInfo::TIME)); + if (frames_.HasComponent(CoordinateInfo::STEP)) fOut.SetStep(frames_.GetVal(idx, CoordinateInfo::STEP)); + if (frames_.HasComponent(CoordinateInfo::REMD_INDICES)) frames_.GetToIntPtr(fOut.iAddress(), idx, CoordinateInfo::REMD_INDICES); + if (frames_.HasComponent(CoordinateInfo::REPIDX)) fOut.SetRepIdx(frames_.GetVal(idx, CoordinateInfo::REPIDX)); + if (frames_.HasComponent(CoordinateInfo::CRDIDX)) fOut.SetCrdIdx(frames_.GetVal(idx, CoordinateInfo::CRDIDX)); } /* size_t DataSet_Coords_CRD::sizeInBytes(size_t nframes, size_t natom, size_t nbox) { diff --git a/src/Frame.h b/src/Frame.h index d9e8937535..d81189e2e8 100644 --- a/src/Frame.h +++ b/src/Frame.h @@ -120,6 +120,10 @@ class Frame { void SetRedOx(double rIn) { redox_ = rIn; } /// Set time void SetTime(double tIn) { time_ = tIn; } + /// Set replica index + void SetRepIdx(int rIn) { repidx_ = rIn; } + /// Set coordinate index + void SetCrdIdx(int cIn) { crdidx_ = cIn; } /// Set masses void SetMass(std::vector const&); /// Copy atoms from input frame to here From e1af686efb023d6b40bae642536a0608cceb275d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 25 Nov 2020 10:48:20 -0500 Subject: [PATCH 033/285] Add SetCRD --- src/DataSet_Coords_CRD.cpp | 19 ++++++++++++++++--- src/DataSet_Coords_CRD.h | 6 ++---- 2 files changed, 18 insertions(+), 7 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 7f442d9547..243de66c2e 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -64,9 +64,8 @@ int DataSet_Coords_CRD::CoordsSetup(Topology const& topIn, CoordinateInfo const& return 0; } -void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { - frames_.NextAndAllocate(); - +/** Convert frame to CompactFrame */ +static inline void FrameToArray(CompactFrameArray& frames_, Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.SetFromDblPtr(fIn.xAddress(), CoordinateInfo::POSITION); if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.SetFromDblPtr(fIn.vAddress(), CoordinateInfo::VELOCITY); if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.SetFromDblPtr(fIn.fAddress(), CoordinateInfo::FORCE); @@ -81,6 +80,20 @@ void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::CRDIDX)) frames_.SetFromIntVal(fIn.CrdIdx(), CoordinateInfo::CRDIDX); } +/** Add frame to array. */ +void DataSet_Coords_CRD::AddFrame(Frame const& fIn) { + frames_.NextAndAllocate(); + + FrameToArray(frames_, fIn); +} + +/** Copy frame to specified position in array. */ +void DataSet_Coords_CRD::SetCRD(int idx, Frame const& fIn) { + frames_.SeekAndAllocate(idx); + + FrameToArray(frames_, fIn); +} + void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut) { double dtmp[9]; if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.GetToDblPtr(fOut.xAddress(), idx, CoordinateInfo::POSITION); diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index 781e1f483f..b8b19c79a0 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -23,16 +23,14 @@ class DataSet_Coords_CRD : public DataSet_Coords { // ----- DataSet_Coords functions ------------ /// Add a frame. void AddFrame(Frame const&); + /// Set CRD at position with frame. + void SetCRD(int, Frame const&); /// Get a frame at position. void GetFrame(int, Frame&); /// Get a frame at position corresponding to mask. inline void GetFrame(int idx, Frame& fIn, AtomMask const& mIn) { //fIn.SetFromCRD( coords_[idx], mIn, numCrd_, numBoxCrd_, cInfo_.HasVel() ); } - /// Set CRD at position with frame. - inline void SetCRD(int idx, Frame const& fIn) { - //coords_[idx] = fIn.ConvertToCRD(numBoxCrd_, cInfo_.HasVel()); - } /// Set topology and coordinate information int CoordsSetup(Topology const&, CoordinateInfo const&); // ------------------------------------------- From ad1e1cb10aa04874102776c17d71a330382965a5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 25 Nov 2020 11:26:27 -0500 Subject: [PATCH 034/285] Add masked version of double array --- src/CompactFrameArray.cpp | 16 ++++++++++++++++ src/CompactFrameArray.h | 2 ++ 2 files changed, 18 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 98561b279a..e8430b57ba 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -193,6 +193,22 @@ const return 0; } +/** Copy component to given double pointer with mask. For use with coords, + * velocities, forces. + */ +int CompactFrameArray::GetToMaskDblPtr(double* ptrOut, std::vector const& selected, unsigned int idx, + CoordinateInfo::Component cmpt) +const +{ + int cidx = componentIdx_[cmpt]; + if (cidx < 0) return ComponentNotFoundErr(cmpt); + const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + for (unsigned int j = 0; j != selected.size(); j++) + ptrOut[j] = (double)(frameBegin[offsets_[cidx] + (3*selected[j])]); + + return 0; +} + /** Copy component to given integer pointer. */ int CompactFrameArray::GetToIntPtr(int* ptrOut, unsigned int idx, CoordinateInfo::Component cmpt) const diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 4e0e9005e2..5344d71e0b 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -46,6 +46,8 @@ class CompactFrameArray { /// Copy component from specified frame to double array int GetToDblPtr(double*, unsigned int, CoordinateInfo::Component) const; + /// Copy parts of component from specified frame to double array + int GetToMaskDblPtr(double*, std::vector const&, unsigned int, CoordinateInfo::Component) const; /// Copy component from specified frame to integer array int GetToIntPtr(int*, unsigned int, CoordinateInfo::Component) const; /// \return component for specified frame (assumes size is 1) From 91f83fd9cbfe0b0d182b8add0f014057e5549e31 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 25 Nov 2020 16:39:33 -0500 Subject: [PATCH 035/285] Finish up incorporating CompactFrameArray class and comment out obsolete CRDtype routines. --- src/DataSet_Coords_CRD.cpp | 23 +++++++++++++++++++---- src/DataSet_Coords_CRD.h | 4 +--- src/Frame.cpp | 5 +++-- src/Frame.h | 8 ++++---- 4 files changed, 27 insertions(+), 13 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 243de66c2e..698bb869e9 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -94,11 +94,9 @@ void DataSet_Coords_CRD::SetCRD(int idx, Frame const& fIn) { FrameToArray(frames_, fIn); } -void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut) { +/** Non-coord-related array to Frame */ +static inline void ArrayToFrame(int idx, Frame& fOut, CompactFrameArray const& frames_) { double dtmp[9]; - if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.GetToDblPtr(fOut.xAddress(), idx, CoordinateInfo::POSITION); - if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.GetToDblPtr(fOut.vAddress(), idx, CoordinateInfo::VELOCITY); - if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.GetToDblPtr(fOut.fAddress(), idx, CoordinateInfo::FORCE); if (frames_.HasComponent(CoordinateInfo::BOX)) { frames_.GetToDblPtr(dtmp, idx, CoordinateInfo::BOX); fOut.ModifyBox().SetupFromUcell( dtmp ); @@ -112,6 +110,23 @@ void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut) { if (frames_.HasComponent(CoordinateInfo::REPIDX)) fOut.SetRepIdx(frames_.GetVal(idx, CoordinateInfo::REPIDX)); if (frames_.HasComponent(CoordinateInfo::CRDIDX)) fOut.SetCrdIdx(frames_.GetVal(idx, CoordinateInfo::CRDIDX)); } + +/** Get a frame from specified position in array. */ +void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut) { + if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.GetToDblPtr(fOut.xAddress(), idx, CoordinateInfo::POSITION); + if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.GetToDblPtr(fOut.vAddress(), idx, CoordinateInfo::VELOCITY); + if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.GetToDblPtr(fOut.fAddress(), idx, CoordinateInfo::FORCE); + ArrayToFrame(idx, fOut, frames_); +} + +/** Get selected atoms from a frame from specified position in array. */ +void DataSet_Coords_CRD::GetFrame(int idx, Frame& fOut, AtomMask const& mask) { + if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.GetToMaskDblPtr(fOut.xAddress(), mask.Selected(), idx, CoordinateInfo::POSITION); + if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.GetToMaskDblPtr(fOut.vAddress(), mask.Selected(), idx, CoordinateInfo::VELOCITY); + if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.GetToMaskDblPtr(fOut.fAddress(), mask.Selected(), idx, CoordinateInfo::FORCE); + ArrayToFrame(idx, fOut, frames_); +} + /* size_t DataSet_Coords_CRD::sizeInBytes(size_t nframes, size_t natom, size_t nbox) { size_t frame_size_bytes = ((natom * 3UL) + nbox) * sizeof(float); diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index b8b19c79a0..b2ef85ddf3 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -28,9 +28,7 @@ class DataSet_Coords_CRD : public DataSet_Coords { /// Get a frame at position. void GetFrame(int, Frame&); /// Get a frame at position corresponding to mask. - inline void GetFrame(int idx, Frame& fIn, AtomMask const& mIn) { - //fIn.SetFromCRD( coords_[idx], mIn, numCrd_, numBoxCrd_, cInfo_.HasVel() ); - } + void GetFrame(int, Frame&, AtomMask const&); /// Set topology and coordinate information int CoordsSetup(Topology const&, CoordinateInfo const&); // ------------------------------------------- diff --git a/src/Frame.cpp b/src/Frame.cpp index 9300cab1b4..c1e2212168 100644 --- a/src/Frame.cpp +++ b/src/Frame.cpp @@ -261,6 +261,7 @@ Frame &Frame::operator=(Frame rhs) { } // ---------- CONVERT TO/FROM CRDtype ------------------------------------------ +/* // Frame::SetFromCRD() void Frame::SetFromCRD(CRDtype const& farray, int numCrd, int numBoxCrd, bool hasVel) { int f_ncoord = numCrd; @@ -327,7 +328,7 @@ Frame::CRDtype Frame::ConvertToCRD(int numBoxCrd, bool hasVel) const { for (int ib = 0; ib < numBoxCrd; ++ib) farray.push_back( (float)box_[ib] ); return farray; -} +}*/ // ---------- ACCESS INTERNAL DATA --------------------------------------------- // Frame::DataSize() @@ -1431,7 +1432,7 @@ void Frame::SetOrthoBoundingBox(std::vector const& Radii, double offset) xyzabg[3] = 90.0; xyzabg[4] = 90.0; xyzabg[5] = 90.0; - box_.SetBox(xyzabg); + box_.SetupFromXyzAbg(xyzabg); } #ifdef MPI diff --git a/src/Frame.h b/src/Frame.h index d81189e2e8..6d5aa85389 100644 --- a/src/Frame.h +++ b/src/Frame.h @@ -50,13 +50,13 @@ class Frame { typedef std::vector RemdValType; /// < For reading replica values // ------------------------------------------- /// This type interfaces with DataSet_Coords_CRD - typedef std::vector CRDtype; + //typedef std::vector CRDtype; /// Assign given CRDtype to this frame. - void SetFromCRD(CRDtype const&, int, int, bool); + //void SetFromCRD(CRDtype const&, int, int, bool); /// Assign selected atoms from given CRDtype to this frame. - void SetFromCRD(CRDtype const&, AtomMask const&, int, int, bool); + //void SetFromCRD(CRDtype const&, AtomMask const&, int, int, bool); /// Convert this frame to CRDtype. - CRDtype ConvertToCRD(int, bool) const; + //CRDtype ConvertToCRD(int, bool) const; // ------------------------------------------- /// \return Size of Frame in memory size_t DataSize() const; From 876016af0ac6612df881f5d2e904523b2adedfef Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 26 Nov 2020 10:21:23 -0500 Subject: [PATCH 036/285] Update box action --- src/Action_Box.cpp | 86 ++++++++++++++++++++++++++++++++-------------- src/Action_Box.h | 5 ++- src/Box.cpp | 9 +++-- src/Box.h | 4 ++- 4 files changed, 71 insertions(+), 33 deletions(-) diff --git a/src/Action_Box.cpp b/src/Action_Box.cpp index 15344d0754..039b8df65c 100644 --- a/src/Action_Box.cpp +++ b/src/Action_Box.cpp @@ -1,7 +1,14 @@ #include "Action_Box.h" #include "CpptrajStdio.h" -Action_Box::Action_Box() : mode_(SET) {} +Action_Box::Action_Box() : + mode_(SET) +{ + for (int i = 0; i < 6; i++) { + xyzabg_[i] = 0; + setVar_[i] = false; + } +} void Action_Box::Help() const { mprintf("\t{[x ] [y ] [z ] {[alpha ] [beta ] [gamma ]\n" @@ -30,12 +37,12 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu radiiMode_ = UNSPECIFIED; // NOTE: Set angles to 90 here so we can set parm box type to // ORTHO in Setup(). - box_.SetAlpha(90.0); - box_.SetBeta(90.0); - box_.SetGamma(90.0); - box_.SetX(1.0); - box_.SetY(1.0); - box_.SetZ(1.0); + xyzabg_[3] = 90.0; + xyzabg_[4] = 90.0; + xyzabg_[5] = 90.0; + xyzabg_[0] = 1.0; + xyzabg_[1] = 1.0; + xyzabg_[2] = 1.0; std::string rstr = actionArgs.GetStringKey("radii"); if (!rstr.empty()) { if (rstr == "vdw") @@ -53,13 +60,30 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu } } else { mode_ = SET; - box_.SetX( actionArgs.getKeyDouble("x", 0.0) ); - box_.SetY( actionArgs.getKeyDouble("y", 0.0) ); - box_.SetZ( actionArgs.getKeyDouble("z", 0.0) ); - box_.SetAlpha( actionArgs.getKeyDouble("alpha", 0.0) ); - box_.SetBeta( actionArgs.getKeyDouble("beta", 0.0) ); - box_.SetGamma( actionArgs.getKeyDouble("gamma", 0.0) ); - if (actionArgs.hasKey("truncoct")) box_.SetTruncOct(); + // TODO check for bad args? + if (actionArgs.Contains("x")) { xyzabg_[0] = actionArgs.getKeyDouble("x", 0.0); setVar_[0] = true; } + if (actionArgs.Contains("y")) { xyzabg_[1] = actionArgs.getKeyDouble("y", 0.0); setVar_[1] = true; } + if (actionArgs.Contains("z")) { xyzabg_[2] = actionArgs.getKeyDouble("z", 0.0); setVar_[2] = true; } + if (actionArgs.Contains("alpha")) { xyzabg_[3] = actionArgs.getKeyDouble("alpha", 0.0); setVar_[3] = true; } + if (actionArgs.Contains("beta")) { xyzabg_[4] = actionArgs.getKeyDouble("beta", 0.0); setVar_[4] = true; } + if (actionArgs.Contains("gamma")) { xyzabg_[5] = actionArgs.getKeyDouble("gamma", 0.0); setVar_[5] = true; } + if (actionArgs.hasKey("truncoct")) { + xyzabg_[3] = Box::TruncatedOctAngle(); + xyzabg_[4] = xyzabg_[3]; + xyzabg_[5] = xyzabg_[3]; + setVar_[3] = true; + setVar_[4] = true; + setVar_[5] = true; + // All lengths need to be the same + if (setVar_[1]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); + if (setVar_[2]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); + if (setVar_[0]) { + xyzabg_[1] = xyzabg_[0]; + xyzabg_[2] = xyzabg_[0]; + } + setVar_[1] = false; + setVar_[2] = false; + } } mprintf(" BOX:"); @@ -77,17 +101,27 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu break; } } else { - if (box_.BoxX() > 0) mprintf(" X=%.3f", box_.BoxX()); - if (box_.BoxY() > 0) mprintf(" Y=%.3f", box_.BoxY()); - if (box_.BoxZ() > 0) mprintf(" Z=%.3f", box_.BoxZ()); - if (box_.Alpha() > 0) mprintf(" A=%.3f", box_.Alpha()); - if (box_.Beta() > 0) mprintf(" B=%.3f", box_.Beta()); - if (box_.Gamma() > 0) mprintf(" G=%.3f", box_.Gamma()); + if (setVar_[0]) mprintf(" X=%.3f", xyzabg_[0]); + if (setVar_[1]) mprintf(" Y=%.3f", xyzabg_[1]); + if (setVar_[2]) mprintf(" Z=%.3f", xyzabg_[2]); + if (setVar_[3]) mprintf(" A=%.3f", xyzabg_[3]); + if (setVar_[4]) mprintf(" B=%.3f", xyzabg_[4]); + if (setVar_[5]) mprintf(" G=%.3f", xyzabg_[5]); mprintf("\n"); } return Action::OK; } +/** Set missing box information from incoming box. */ +void Action_Box::SetMissingInfo(Box const& boxIn) { + if (!setVar_[0]) xyzabg_[0] = boxIn.BoxX(); + if (!setVar_[1]) xyzabg_[1] = boxIn.BoxY(); + if (!setVar_[2]) xyzabg_[2] = boxIn.BoxZ(); + if (!setVar_[3]) xyzabg_[3] = boxIn.Alpha(); + if (!setVar_[4]) xyzabg_[4] = boxIn.Beta(); + if (!setVar_[5]) xyzabg_[5] = boxIn.Gamma(); +} + // Action_Box::Setup() Action::RetType Action_Box::Setup(ActionSetup& setup) { cInfo_ = setup.CoordInfo(); @@ -96,9 +130,10 @@ Action::RetType Action_Box::Setup(ActionSetup& setup) { cInfo_.SetBox( Box() ); } else { // SET, AUTO - Box pbox( box_ ); - // Fill in missing box information from current box - pbox.SetMissingInfo( setup.CoordInfo().TrajBox() ); + // Fill in missing box information from current box + SetMissingInfo( setup.CoordInfo().TrajBox() ); + Box pbox; + pbox.SetupFromXyzAbg( xyzabg_ ); mprintf("\tNew box type is %s\n", pbox.TypeName() ); cInfo_.SetBox( pbox ); // Get radii for AUTO @@ -152,9 +187,8 @@ Action::RetType Action_Box::DoAction(int frameNum, ActionFrame& frm) { } else if (mode_ == AUTO) { frm.ModifyFrm().SetOrthoBoundingBox(Radii_, offset_); } else { - Box fbox( box_ ); - fbox.SetMissingInfo( frm.Frm().BoxCrd() ); - frm.ModifyFrm().SetBox( fbox ); + SetMissingInfo( frm.Frm().BoxCrd() ); + frm.ModifyFrm().ModifyBox().SetupFromXyzAbg( xyzabg_ ); } return Action::MODIFY_COORDS; } diff --git a/src/Action_Box.h b/src/Action_Box.h index da10935cd0..0cb2c2fda2 100644 --- a/src/Action_Box.h +++ b/src/Action_Box.h @@ -13,11 +13,14 @@ class Action_Box : public Action { Action::RetType DoAction(int, ActionFrame&); void Print() {} + void SetMissingInfo(Box const&); + enum ModeType { SET = 0, REMOVE, AUTO }; enum RadiiType { UNSPECIFIED = 0, GB, PARSE, VDW, NONE }; CoordinateInfo cInfo_; ///< For holding modified coordinate info. - Box box_; ///< Hold box info to be set for SET. + double xyzabg_[6]; ///< Hold box info to be set for SET. + bool setVar_[6]; ///< If false, set xyzabg_ from existing box for SET. ModeType mode_; ///< How box info will be assigned. double offset_; ///< Offset for AUTO RadiiType radiiMode_; ///< Radii type to use for AUTO diff --git a/src/Box.cpp b/src/Box.cpp index 53b652793a..28d0dd5313 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -479,13 +479,12 @@ void Box::SetMissingInfo(const Box& rhs) { // Box::ToRecip() /** Use box coordinates to calculate unit cell and fractional matrix for use * with imaging routines. Return cell volume. - */ -/* + */ // FIXME this should eventually be removed double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { ucell = unitCell_; recip = fracCell_; return cellVolume_; -* +/* double u12x,u12y,u12z; double u23x,u23y,u23z; double u31x,u31y,u31z; @@ -529,8 +528,8 @@ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { recip[7] = u12y*onevolume; recip[8] = u12z*onevolume; - return volume;* -}*/ + return volume;*/ +} // Box::RecipLengths() /* diff --git a/src/Box.h b/src/Box.h index cf7b607427..a2d841e5c9 100644 --- a/src/Box.h +++ b/src/Box.h @@ -36,7 +36,7 @@ class Box { //void SetNoBox(); //void SetMissingInfo(const Box&); /// Calculate Frac->Cart and Cart->Frac matrices. - //double ToRecip(Matrix_3x3&, Matrix_3x3&) const; + double ToRecip(Matrix_3x3&, Matrix_3x3&) const; // TODO make obsolete /// Calculate unit cell matrix, optionally scaling lengths. //Matrix_3x3 UnitCell(double) const; /// Print Box info to STDOUT @@ -63,6 +63,8 @@ class Box { Matrix_3x3 const& UnitCell() const { return unitCell_; } + static double TruncatedOctAngle() { return TRUNCOCTBETA_; } + // For interfacing with file IO //double* boxPtr() { return box_; } //const double* boxPtr() const { return box_; } From 76d327c68b161c891860dbdfe7ea9b2ac288c6a8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 27 Nov 2020 12:13:16 -0500 Subject: [PATCH 037/285] Add EstimateFrameSizeInBytes --- src/CompactFrameArray.cpp | 20 ++++++++++++++++++++ src/CompactFrameArray.h | 3 +++ 2 files changed, 23 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index e8430b57ba..b0cf085b6e 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -63,6 +63,26 @@ void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Co currentOffset += sizeIn; } +/** \return Size of a frame containing given coordiante info in bytes. */ +unsigned int CompactFrameArray::EstimateFrameSizeInBytes(CoordinateInfo const& cinfoIn, unsigned int natoms) +{ + unsigned int frameSize = 0; + if (cinfoIn.HasCrd()) frameSize += natoms * 3; + if (cinfoIn.HasVel()) frameSize += natoms * 3; + if (cinfoIn.HasForce()) frameSize += natoms * 3; + if (cinfoIn.HasBox()) frameSize += 9; + if (cinfoIn.HasTemp()) frameSize += 1; + if (cinfoIn.Has_pH()) frameSize += 1; + if (cinfoIn.HasRedOx()) frameSize += 1; + if (cinfoIn.HasTime()) frameSize += 1; + if (cinfoIn.HasStep()) frameSize += 1; + if (cinfoIn.HasReplicaDims()) frameSize += cinfoIn.ReplicaDimensions().Ndims(); + if (cinfoIn.HasRepIdx()) frameSize += 1; + if (cinfoIn.HasCrdIdx()) frameSize += 1; + + return frameSize * sizeof(float); +} + /** Set up frame array. */ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned int natoms, int nframes) { diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 5344d71e0b..e89ef9a760 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -26,6 +26,9 @@ class CompactFrameArray { /// \return Const interator to beginning of specified frame const_iterator frameBegin(unsigned int idx) const { return compactFrames_.begin() + (idx * offsets_.back()); } + /// \return Frame size in bytes based on coordinate info and # atoms + static unsigned int EstimateFrameSizeInBytes(CoordinateInfo const&, unsigned int); + /// Allocate for specified number of frames void Resize(int); /// Set up frame array to hold coordinate info with specified # atoms, optionally # frames. From 0e026551304cc4a44ec4b9cf83a86d05cde1ccf7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 27 Nov 2020 12:18:05 -0500 Subject: [PATCH 038/285] Fix EstSizeInBytes --- src/CompactFrameArray.cpp | 2 +- src/DataSet_Coords_CRD.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index b0cf085b6e..733d6f704e 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -63,7 +63,7 @@ void CompactFrameArray::addComponent(long int& currentOffset, CoordinateInfo::Co currentOffset += sizeIn; } -/** \return Size of a frame containing given coordiante info in bytes. */ +/** \return Size of a frame containing given coordinate info in bytes. */ unsigned int CompactFrameArray::EstimateFrameSizeInBytes(CoordinateInfo const& cinfoIn, unsigned int natoms) { unsigned int frameSize = 0; diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index b2ef85ddf3..9b245a3877 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -33,7 +33,7 @@ class DataSet_Coords_CRD : public DataSet_Coords { int CoordsSetup(Topology const&, CoordinateInfo const&); // ------------------------------------------- /// \return estimated size in bytes for given # of frames. - //size_t EstSizeInBytes(size_t nframes) const { return sizeInBytes(nframes, Top().Natom(), numBoxCrd_); } + size_t EstSizeInBytes(size_t nframes) const { return nframes*frames_.EstimateFrameSizeInBytes(CoordsInfo(), Top().Natom()); } private: //static size_t sizeInBytes(size_t, size_t, size_t); From 001708cc54e4d01085a4c4c65472811b5ae6c5b9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 27 Nov 2020 12:36:25 -0500 Subject: [PATCH 039/285] Replace individual parameter routines with a single one governed by a enum type; should be more portable, and far less ambiguous than the [] operator. --- src/Box.h | 34 ++++++++++++++++++---------------- 1 file changed, 18 insertions(+), 16 deletions(-) diff --git a/src/Box.h b/src/Box.h index a2d841e5c9..1fee7f4f29 100644 --- a/src/Box.h +++ b/src/Box.h @@ -5,10 +5,13 @@ #ifdef MPI # include "Parallel.h" #endif -/// Hold box information; 3xlengths, 3xangles. +/// Hold box information; unit and fractional cell vectors, 3xlengths, 3xangles. class Box { public: - enum BoxType { NOBOX=0, ORTHO, TRUNCOCT, RHOMBIC, NONORTHO }; + /// Various box types; should correspond to BoxNames_. + enum BoxType { NOBOX=0, ORTHO, TRUNCOCT, RHOMBIC, NONORTHO }; + /// Various box parameters; corresponds to XYZ ABG array. + enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; Box(); //Box(const double*); @@ -49,20 +52,20 @@ class Box { //void SetBeta(double bin) { box_[4] = bin; } //void SetGamma(double gin) { box_[5] = gin; } - const char* TypeName() const { return BoxNames_[btype_]; } - BoxType Type() const { return btype_; } - double BoxX() const { return box_[0]; } - double BoxY() const { return box_[1]; } - double BoxZ() const { return box_[2]; } - double Alpha() const { return box_[3]; } - double Beta() const { return box_[4]; } - double Gamma() const { return box_[5]; } - bool HasBox() const { return (btype_ != NOBOX); } - Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } - Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } - + const char* TypeName() const { return BoxNames_[btype_]; } + BoxType Type() const { return btype_; } + /// \return Specified XYZ ABG parameter + double Param(ParamType p) const { return box_[p]; } + bool HasBox() const { return (btype_ != NOBOX); } + Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } + Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } + /// \return the unit cell matrix Matrix_3x3 const& UnitCell() const { return unitCell_; } - + /// \return the fractional cell matrix + Matrix_3x3 const& FracCell() const { return fracCell_; } + /// \return the cell volume + double CellVolume() const { return cellVolume_; } + // TODO should this be in Constants? static double TruncatedOctAngle() { return TRUNCOCTBETA_; } // For interfacing with file IO @@ -99,7 +102,6 @@ class Box { //static Vec3 RecipLengths(Matrix_3x3 const&); //static void XyzAbgToUcell(Matrix_3x3&, const double*); - //int debug_; // TODO: Replace with ifdefs or just comment out? BoxType btype_; ///< Box type double box_[6]; ///< Box X Y Z alpha beta gamma From 6768a23a1793ec8e50f14c9ce64060ce07d0f122 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 27 Nov 2020 12:37:26 -0500 Subject: [PATCH 040/285] Use new box routines --- src/Action_AreaPerMol.cpp | 6 +++--- src/Action_Density.cpp | 10 ++++++---- src/Action_Density.h | 2 +- 3 files changed, 10 insertions(+), 8 deletions(-) diff --git a/src/Action_AreaPerMol.cpp b/src/Action_AreaPerMol.cpp index 3d045de4b7..f78e67362a 100644 --- a/src/Action_AreaPerMol.cpp +++ b/src/Action_AreaPerMol.cpp @@ -93,11 +93,11 @@ Action::RetType Action_AreaPerMol::Setup(ActionSetup& setup) { Action::RetType Action_AreaPerMol::DoAction(int frameNum, ActionFrame& frm) { double area; if (areaType_ == XY) - area = frm.Frm().BoxCrd().BoxX() * frm.Frm().BoxCrd().BoxY(); + area = frm.Frm().BoxCrd().Param(Box::X) * frm.Frm().BoxCrd().Param(Box::Y); else if (areaType_ == XZ) - area = frm.Frm().BoxCrd().BoxX() * frm.Frm().BoxCrd().BoxZ(); + area = frm.Frm().BoxCrd().Param(Box::X) * frm.Frm().BoxCrd().Param(Box::Z); else // if areaType_ == YZ - area = frm.Frm().BoxCrd().BoxY() * frm.Frm().BoxCrd().BoxZ(); + area = frm.Frm().BoxCrd().Param(Box::Y) * frm.Frm().BoxCrd().Param(Box::Z); area = area / Nmols_; diff --git a/src/Action_Density.cpp b/src/Action_Density.cpp index 2c06d8be91..acf816da6e 100644 --- a/src/Action_Density.cpp +++ b/src/Action_Density.cpp @@ -237,7 +237,8 @@ Action::RetType Action_Density::HistAction(int frameNum, ActionFrame& frm) { // Accumulate area Box const& box = frm.Frm().BoxCrd(); - area_.accumulate(box[area_coord_[0]] * box[area_coord_[1]]); + area_.accumulate(box.Param((Box::ParamType)area_coord_[0]) * + box.Param((Box::ParamType)area_coord_[1])); return Action::OK; } @@ -247,14 +248,15 @@ const double Action_Density::AMU_ANG_TO_G_CM3 = Constants::NA * 1E-24; // Action_Density::DensityAction() Action::RetType Action_Density::DensityAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; - double volume = 0.0; + //Matrix_3x3 ucell, recip; + double volume = frm.Frm().BoxCrd().CellVolume(); +/* if (image_.ImageType() == ORTHO) volume = frm.Frm().BoxCrd().BoxX() * frm.Frm().BoxCrd().BoxY() * frm.Frm().BoxCrd().BoxZ(); else if (image_.ImageType() == NONORTHO) - volume = frm.Frm().BoxCrd().ToRecip( ucell, recip ); + volume = frm.Frm().BoxCrd().ToRecip( ucell, recip );*/ // Total mass is in delta_ double density = delta_ / (volume * AMU_ANG_TO_G_CM3); density_->Add(frameNum, &density); diff --git a/src/Action_Density.h b/src/Action_Density.h index cc5cf579e2..877c05552e 100644 --- a/src/Action_Density.h +++ b/src/Action_Density.h @@ -54,7 +54,7 @@ class Action_Density : public Action { static const char* PropertyStr_[]; static const char* AxisStr_[]; static const double AMU_ANG_TO_G_CM3; - + // NOTE: DirectionType XYZ corresponds to XYZ in Box::ParamType enum DirectionType {DX = 0, DY, DZ}; enum PropertyType {NUMBER = 0, MASS, CHARGE, ELECTRON}; enum BinCoordType {CENTER = 0, EDGE}; From 88967c1c46eba2e286945323b9dc9a8814f6b768 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 27 Nov 2020 15:17:13 -0500 Subject: [PATCH 041/285] Use new routines. Add constructor from unit cell matrix. --- src/Action_AutoImage.cpp | 6 +++--- src/Action_Box.cpp | 9 +++------ src/Action_Closest.cpp | 4 ++-- src/Action_Diffusion.cpp | 18 +++++++++--------- src/Action_FixImagedBonds.cpp | 12 ++++++------ src/Action_Spam.cpp | 12 ++++++------ src/Action_Volume.cpp | 8 ++++---- src/Action_XtalSymm.cpp | 6 +++--- src/BondSearch.cpp | 15 +++++++++++---- src/Box.cpp | 7 +++++-- src/Box.h | 3 ++- src/DataIO_CCP4.cpp | 20 +++++++++++++------- 12 files changed, 67 insertions(+), 53 deletions(-) diff --git a/src/Action_AutoImage.cpp b/src/Action_AutoImage.cpp index 321668bd95..c2bf9bdf1a 100644 --- a/src/Action_AutoImage.cpp +++ b/src/Action_AutoImage.cpp @@ -271,9 +271,9 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { // Determine direction from molecule to anchor Vec3 delta = anchorcenter - framecenter; //mprintf("DEBUG: anchorcenter - framecenter = %g %g %g\n", delta[0], delta[1], delta[2]); - Vec3 minTrans( floor(delta[0]/box.BoxX()+0.5)*box.BoxX(), - floor(delta[1]/box.BoxY()+0.5)*box.BoxY(), - floor(delta[2]/box.BoxZ()+0.5)*box.BoxZ() ); + Vec3 minTrans( floor(delta[0]/box.Param(Box::X)+0.5)*box.Param(Box::X), + floor(delta[1]/box.Param(Box::Y)+0.5)*box.Param(Box::Y), + floor(delta[2]/box.Param(Box::Z)+0.5)*box.Param(Box::Z) ); Vec3 minImage = framecenter + minTrans; //mprintf("DBG: %5i %3u %6i %6i {%8.2f %8.2f %8.2f}\n", // frameNum, (atom1-fixedList_.begin())/2, firstAtom+1, lastAtom, diff --git a/src/Action_Box.cpp b/src/Action_Box.cpp index 039b8df65c..e648d41a40 100644 --- a/src/Action_Box.cpp +++ b/src/Action_Box.cpp @@ -114,12 +114,9 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu /** Set missing box information from incoming box. */ void Action_Box::SetMissingInfo(Box const& boxIn) { - if (!setVar_[0]) xyzabg_[0] = boxIn.BoxX(); - if (!setVar_[1]) xyzabg_[1] = boxIn.BoxY(); - if (!setVar_[2]) xyzabg_[2] = boxIn.BoxZ(); - if (!setVar_[3]) xyzabg_[3] = boxIn.Alpha(); - if (!setVar_[4]) xyzabg_[4] = boxIn.Beta(); - if (!setVar_[5]) xyzabg_[5] = boxIn.Gamma(); + for (int i = 0; i < 6; i++) { + if (!setVar_[i]) xyzabg_[i] = boxIn.Param((Box::ParamType)i); + } } // Action_Box::Setup() diff --git a/src/Action_Closest.cpp b/src/Action_Closest.cpp index 320aca60c2..9637bf6fb2 100644 --- a/src/Action_Closest.cpp +++ b/src/Action_Closest.cpp @@ -334,8 +334,8 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { if (image_.ImagingEnabled()) { // Calculate max possible imaged distance - maxD = frm.Frm().BoxCrd().BoxX() + frm.Frm().BoxCrd().BoxY() + - frm.Frm().BoxCrd().BoxZ(); + maxD = frm.Frm().BoxCrd().Param(Box::X) + frm.Frm().BoxCrd().Param(Box::Y) + + frm.Frm().BoxCrd().Param(Box::Z); maxD *= maxD; } else { // If not imaging, set max distance to an arbitrarily large number diff --git a/src/Action_Diffusion.cpp b/src/Action_Diffusion.cpp index cecee59e99..594422f6ff 100644 --- a/src/Action_Diffusion.cpp +++ b/src/Action_Diffusion.cpp @@ -347,12 +347,12 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { // If the particle moved more than half the box, assume it was imaged // and adjust the distance of the total movement with respect to the // original frame. - if (delx > boxcenter_[0]) delta_[idx ] -= frm.Frm().BoxCrd().BoxX(); - else if (delx < -boxcenter_[0]) delta_[idx ] += frm.Frm().BoxCrd().BoxX(); - if (dely > boxcenter_[1]) delta_[idx+1] -= frm.Frm().BoxCrd().BoxY(); - else if (dely < -boxcenter_[1]) delta_[idx+1] += frm.Frm().BoxCrd().BoxY(); - if (delz > boxcenter_[2]) delta_[idx+2] -= frm.Frm().BoxCrd().BoxZ(); - else if (delz < -boxcenter_[2]) delta_[idx+2] += frm.Frm().BoxCrd().BoxZ(); + if (delx > boxcenter_[0]) delta_[idx ] -= frm.Frm().BoxCrd().Param(Box::X); + else if (delx < -boxcenter_[0]) delta_[idx ] += frm.Frm().BoxCrd().Param(Box::X); + if (dely > boxcenter_[1]) delta_[idx+1] -= frm.Frm().BoxCrd().Param(Box::Y); + else if (dely < -boxcenter_[1]) delta_[idx+1] += frm.Frm().BoxCrd().Param(Box::Y); + if (delz > boxcenter_[2]) delta_[idx+2] -= frm.Frm().BoxCrd().Param(Box::Z); + else if (delz < -boxcenter_[2]) delta_[idx+2] += frm.Frm().BoxCrd().Param(Box::Z); // Calculate the distance between this "fixed" coordinate // and the reference (initial) frame. delx = XYZ[0] + delta_[idx ] - iXYZ[0]; @@ -376,9 +376,9 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { // Current position in fractional coords Vec3 cFrac = recip * Vec3( XYZ[0], XYZ[1], XYZ[2] ); // Look for imaged distance closer to previous than current position - double minDist2 = frm.Frm().BoxCrd().BoxX() * - frm.Frm().BoxCrd().BoxY() * - frm.Frm().BoxCrd().BoxZ(); + double minDist2 = frm.Frm().BoxCrd().Param(Box::X) * + frm.Frm().BoxCrd().Param(Box::Y) * + frm.Frm().BoxCrd().Param(Box::Z); Vec3 minCurr(0.0); for (int ix = -1; ix < 2; ix++) { for (int iy = -1; iy < 2; iy++) { diff --git a/src/Action_FixImagedBonds.cpp b/src/Action_FixImagedBonds.cpp index 0ad1030d53..f95145c06b 100644 --- a/src/Action_FixImagedBonds.cpp +++ b/src/Action_FixImagedBonds.cpp @@ -110,12 +110,12 @@ Action::RetType Action_FixImagedBonds::DoAction(int frameNum, ActionFrame& frm) // ----- Orthorhombic imaging ------------ // If the distance between current and bonded atom is more than half the box, // adjust the position of the bonded atom. - while (delta[0] > boxCenter_[0]) { delta[0] -= box.BoxX(); boxTrans[0] -= box.BoxX(); } - while (delta[0] < -boxCenter_[0]) { delta[0] += box.BoxX(); boxTrans[0] += box.BoxX(); } - while (delta[1] > boxCenter_[1]) { delta[1] -= box.BoxY(); boxTrans[1] -= box.BoxY(); } - while (delta[1] < -boxCenter_[1]) { delta[1] += box.BoxY(); boxTrans[1] += box.BoxY(); } - while (delta[2] > boxCenter_[2]) { delta[2] -= box.BoxZ(); boxTrans[2] -= box.BoxZ(); } - while (delta[2] < -boxCenter_[2]) { delta[2] += box.BoxZ(); boxTrans[2] += box.BoxZ(); } + while (delta[0] > boxCenter_[0]) { delta[0] -= box.Param(Box::X); boxTrans[0] -= box.Param(Box::X); } + while (delta[0] < -boxCenter_[0]) { delta[0] += box.Param(Box::X); boxTrans[0] += box.Param(Box::X); } + while (delta[1] > boxCenter_[1]) { delta[1] -= box.Param(Box::Y); boxTrans[1] -= box.Param(Box::Y); } + while (delta[1] < -boxCenter_[1]) { delta[1] += box.Param(Box::Y); boxTrans[1] += box.Param(Box::Y); } + while (delta[2] > boxCenter_[2]) { delta[2] -= box.Param(Box::Z); boxTrans[2] -= box.Param(Box::Z); } + while (delta[2] < -boxCenter_[2]) { delta[2] += box.Param(Box::Z); boxTrans[2] += box.Param(Box::Z); } } else { // ----- Non-orthorhombic imaging -------- Vec3 fdelta = recip_ * delta; diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 47e6163972..26c87dc4c0 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -273,9 +273,9 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { } // See if our box dimensions are too small for our cutoff... - if (currentBox.BoxX() < doublecut_ || - currentBox.BoxY() < doublecut_ || - currentBox.BoxZ() < doublecut_) + if (currentBox.Param(Box::X) < doublecut_ || + currentBox.Param(Box::Y) < doublecut_ || + currentBox.Param(Box::Z) < doublecut_) { mprinterr("Error: SPAM: The box appears to be too small for your cutoff!\n"); return Action::ERR; @@ -352,9 +352,9 @@ int Action_Spam::SetupParms(Topology const& ParmIn) { Action::RetType Action_Spam::DoAction(int frameNum, ActionFrame& frm) { Nframes_++; // Check that our box is still big enough... - overflow_ = overflow_ || frm.Frm().BoxCrd().BoxX() < doublecut_ || - frm.Frm().BoxCrd().BoxY() < doublecut_ || - frm.Frm().BoxCrd().BoxZ() < doublecut_; + overflow_ = overflow_ || frm.Frm().BoxCrd().Param(Box::X) < doublecut_ || + frm.Frm().BoxCrd().Param(Box::Y) < doublecut_ || + frm.Frm().BoxCrd().Param(Box::Z) < doublecut_; if (purewater_) return DoPureWater(frameNum, frm.Frm()); else diff --git a/src/Action_Volume.cpp b/src/Action_Volume.cpp index db29b751ab..cee54a0460 100644 --- a/src/Action_Volume.cpp +++ b/src/Action_Volume.cpp @@ -45,14 +45,14 @@ Action::RetType Action_Volume::Setup(ActionSetup& setup) { // Action_Volume::DoAction() Action::RetType Action_Volume::DoAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; - double volume = 0.0; - if (image_.ImageType() == ORTHO) + //Matrix_3x3 ucell, recip; + double volume = frm.Frm().BoxCrd().CellVolume(); +/* if (image_.ImageType() == ORTHO) volume = frm.Frm().BoxCrd().BoxX() * frm.Frm().BoxCrd().BoxY() * frm.Frm().BoxCrd().BoxZ(); else if (image_.ImageType() == NONORTHO) - volume = frm.Frm().BoxCrd().ToRecip( ucell, recip ); + volume = frm.Frm().BoxCrd().ToRecip( ucell, recip );*/ vol_->Add(frameNum, &volume); return Action::OK; diff --git a/src/Action_XtalSymm.cpp b/src/Action_XtalSymm.cpp index 93de822c1f..3bcd10dc3e 100644 --- a/src/Action_XtalSymm.cpp +++ b/src/Action_XtalSymm.cpp @@ -207,7 +207,7 @@ const Vec3 cothr = othr.VCenterOfMass(0, othr.Natom()); Vec3 cdiff = cothr - corig; Matrix_3x3 U, invU; - U = RefFrame_.BoxCrd().UnitCell(1.0); + U = RefFrame_.BoxCrd().UnitCell(); RefFrame_.BoxCrd().ToRecip(U, invU); cdiff = invU * cdiff; const double nearTwo = 1.999999999; @@ -683,7 +683,7 @@ Action::RetType Action_XtalSymm::DoAction(int frameNum, ActionFrame& frm) // Ensure this is only done once FIXME ok? refType_ = NONE; - U = RefFrame_.BoxCrd().UnitCell(1.0); + U = RefFrame_.BoxCrd().UnitCell(); RefFrame_.BoxCrd().ToRecip(U, invU); XtalDock* leads = new XtalDock[nops_ * nops_ * 125]; // TODO vector? int nLead = 0; @@ -820,7 +820,7 @@ Action::RetType Action_XtalSymm::DoAction(int frameNum, ActionFrame& frm) // Loop over all subunits, set them according to the correct displacements from // the original subunits (imaging considerations), and apply the transformations. - U = frm.Frm().BoxCrd().UnitCell(1.0); + U = frm.Frm().BoxCrd().UnitCell(); frm.Frm().BoxCrd().ToRecip(U, invU); orig = Frame(Masks_[0].Nselected()); diff --git a/src/BondSearch.cpp b/src/BondSearch.cpp index 5ca4c7e302..a8480f6340 100644 --- a/src/BondSearch.cpp +++ b/src/BondSearch.cpp @@ -29,7 +29,14 @@ Box CreateBoundingBox(Frame const& frameIn, Vec3& min) max += boffset; min -= boffset; Vec3 len = max - min; - box.SetBetaLengths(90.0, len[0], len[1], len[2]); + double xyzabg[6]; + xyzabg[Box::X] = len[0]; + xyzabg[Box::Y] = len[1]; + xyzabg[Box::Z] = len[2]; + xyzabg[Box::ALPHA] = 90.0; + xyzabg[Box::BETA] = 90.0; + xyzabg[Box::GAMMA] = 90.0; + box.SetupFromXyzAbg( xyzabg ); //mprintf("DEBUG: Min={%8.3f, %8.3f, %8.3f} Max={%8.3f, %8.3f, %8.3f}\n", // min[0], min[1], min[2], max[0], max[1], max[2]); return box; @@ -119,9 +126,9 @@ int BondSearch_Grid(Topology& top, Frame const& frameIn, double offset, int debu box.PrintInfo(); // Create grid indices. static const double spacing = 6.0; // TODO make this a parameter? - int nx = (int)ceil(box.BoxX() / spacing); - int ny = (int)ceil(box.BoxY() / spacing); - int nz = (int)ceil(box.BoxZ() / spacing); + int nx = (int)ceil(box.Param(Box::X) / spacing); + int ny = (int)ceil(box.Param(Box::Y) / spacing); + int nz = (int)ceil(box.Param(Box::Z) / spacing); int nynz = ny*nz; typedef std::vector Iarray; typedef std::vector I2array; diff --git a/src/Box.cpp b/src/Box.cpp index 28d0dd5313..07edfb73c8 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -24,10 +24,13 @@ Box::Box(const double* bIn) //: debug_(0) } Box::Box(const float* bIn) { SetBox( bIn ); } - -Box::Box(Matrix_3x3 const& ucell) { SetBox( ucell ); } */ +/** CONSTRUCTOR - Set up from unit cell matrix. */ +Box::Box(Matrix_3x3 const& ucell) { + SetupFromUcell( ucell.Dptr() ); +} + // COPY CONSTRUCTOR Box::Box(const Box& rhs) : btype_(rhs.btype_), diff --git a/src/Box.h b/src/Box.h index 1fee7f4f29..4e3a4bd427 100644 --- a/src/Box.h +++ b/src/Box.h @@ -14,9 +14,10 @@ class Box { enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; Box(); + /// CONSTRUCTOR - Set up from unit cell matrix + Box(Matrix_3x3 const&); //Box(const double*); //Box(const float*); - //Box(Matrix_3x3 const&); Box(const Box&); Box& operator=(const Box&); void swap(Box&); diff --git a/src/DataIO_CCP4.cpp b/src/DataIO_CCP4.cpp index f16800950d..263714efbf 100644 --- a/src/DataIO_CCP4.cpp +++ b/src/DataIO_CCP4.cpp @@ -148,8 +148,14 @@ int DataIO_CCP4::ReadData(FileName const& fname, if (gridDS == 0) return 1; DataSet_GridFlt& grid = static_cast( *gridDS ); // Allocate grid from dims and spacing. FIXME OK to assume zero origin? + double xyzabg[6]; + const float* boxptr = buffer.f; + for (int i = 0; i < 6; i++) + xyzabg[i] = (double)boxptr[i]; + Box gridBox; + gridBox.SetupFromXyzAbg( xyzabg ); if (grid.Allocate_N_O_Box( buffer.i[7], buffer.i[8], buffer.i[9], - Vec3(0.0), Box(buffer.f + 10) ) != 0) + Vec3(0.0), gridBox ) != 0) { mprinterr("Error: Could not allocate grid.\n"); return 1; @@ -249,12 +255,12 @@ int DataIO_CCP4::WriteSet3D( DataSetList::const_iterator const& setIn, CpptrajFi buffer.i[8] = (int)grid.NY(); buffer.i[9] = (int)grid.NZ(); Box box( grid.Bin().Ucell() ); - buffer.f[10] = (float)box[0]; - buffer.f[11] = (float)box[1]; - buffer.f[12] = (float)box[2]; - buffer.f[13] = (float)box[3]; - buffer.f[14] = (float)box[4]; - buffer.f[15] = (float)box[5]; + buffer.f[10] = (float)box.Param(Box::X); + buffer.f[11] = (float)box.Param(Box::Y); + buffer.f[12] = (float)box.Param(Box::Z); + buffer.f[13] = (float)box.Param(Box::ALPHA); + buffer.f[14] = (float)box.Param(Box::BETA); + buffer.f[15] = (float)box.Param(Box::GAMMA); buffer.i[16] = 1; // Cols = X buffer.i[17] = 2; // Rows = Y buffer.i[18] = 3; // Secs = Z From aa95f76f0ad05956d40750116b30efff22b18031 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 28 Nov 2020 12:24:49 -0500 Subject: [PATCH 042/285] Reenable RecipLengths for Ewald methods and PairList. Use box param function. --- src/Box.cpp | 9 ++++----- src/Box.h | 3 ++- src/DataIO_Xplor.cpp | 3 ++- src/DataSet_3D.cpp | 3 ++- src/DistRoutines.cpp | 18 ++++++++++-------- src/DistRoutines.h | 4 +++- src/Ewald.cpp | 5 +++-- src/Ewald_ParticleMesh.cpp | 14 +++++++------- src/cpptrajdepend | 2 +- 9 files changed, 34 insertions(+), 27 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 07edfb73c8..02e183bd1e 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -535,17 +535,16 @@ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { } // Box::RecipLengths() -/* +/** \return Vector containing reciprocal lengths from given fractional cell matrix. + * Used primarily by the Ewald and PairList routines. + */ Vec3 Box::RecipLengths(Matrix_3x3 const& recip) { return Vec3( 1.0/sqrt(recip[0]*recip[0] + recip[1]*recip[1] + recip[2]*recip[2]), 1.0/sqrt(recip[3]*recip[3] + recip[4]*recip[4] + recip[5]*recip[5]), 1.0/sqrt(recip[6]*recip[6] + recip[7]*recip[7] + recip[8]*recip[8]) ); -}*/ - - +} void Box::PrintInfo() const { mprintf("\tBox: '%s' XYZ= { %8.3f %8.3f %8.3f } ABG= { %6.2f %6.2f %6.2f }\n", BoxNames_[btype_], box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); } - diff --git a/src/Box.h b/src/Box.h index 4e3a4bd427..54436704e7 100644 --- a/src/Box.h +++ b/src/Box.h @@ -68,6 +68,8 @@ class Box { double CellVolume() const { return cellVolume_; } // TODO should this be in Constants? static double TruncatedOctAngle() { return TRUNCOCTBETA_; } + /// \return vector containing reciprocal lengths from given fractional cell matrix + static Vec3 RecipLengths(Matrix_3x3 const&); // For interfacing with file IO //double* boxPtr() { return box_; } @@ -100,7 +102,6 @@ class Box { /// Calculate XYZ ABG array from symmetric shape matrix static void CalcXyzAbgFromShape(double*, const double*); - //static Vec3 RecipLengths(Matrix_3x3 const&); //static void XyzAbgToUcell(Matrix_3x3&, const double*); //int debug_; // TODO: Replace with ifdefs or just comment out? diff --git a/src/DataIO_Xplor.cpp b/src/DataIO_Xplor.cpp index b2f373d73f..88cf0ebec5 100644 --- a/src/DataIO_Xplor.cpp +++ b/src/DataIO_Xplor.cpp @@ -150,7 +150,8 @@ void DataIO_Xplor::WriteXplorHeader(CpptrajFile& outfile, outfile.Printf("%8i%8i%8i%8i%8i%8i%8i%8i%8i\n" "%12.5f%12.5f%12.5f%12.5f%12.5f%12.5f\nZYX\n", nx, bx, ex, ny, by, ey, nz, bz, ez, - box[0], box[1], box[2], box[3], box[4], box[5]); + box.Param(Box::X), box.Param(Box::Y), box.Param(Box::Z), + box.Param(Box::ALPHA), box.Param(Box::BETA), box.Param(Box::GAMMA)); } // DataIO_Xplor::WriteSet3D() diff --git a/src/DataSet_3D.cpp b/src/DataSet_3D.cpp index b19eb7d2e1..acc1dfbaee 100644 --- a/src/DataSet_3D.cpp +++ b/src/DataSet_3D.cpp @@ -104,6 +104,7 @@ void DataSet_3D::GridInfo() const { } else { Box box(gridBin_->Ucell()); mprintf("\t\tBox: %s ABC={%g %g %g} abg={%g %g %g}\n", box.TypeName(), - box[0], box[1], box[2], box[3], box[4], box[5]); + box.Param(Box::X), box.Param(Box::Y), box.Param(Box::Z), + box.Param(Box::ALPHA), box.Param(Box::BETA), box.Param(Box::GAMMA)); } } diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index a7a9f81f90..d64aaee883 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -1,5 +1,6 @@ #include // sqrt #include "DistRoutines.h" +#include "Box.h" /** \param a1 First set of XYZ coordinates. * \param a2 Second set of XYZ coordinates. @@ -312,9 +313,10 @@ double DIST2_ImageNonOrthoRecip(Vec3 const& f1, Vec3 const& f2, double minIn, /** Return the minimum orthorhombic imaged distance^2 between coordinates a1 * and a2. */ -double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) { +double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) +{ // If box lengths are zero no imaging possible - if (box[0]==0.0 || box[1]==0.0 || box[2]==0.0) return -1.0; + if (box.Param(Box::X)==0.0 || box.Param(Box::Y)==0.0 || box.Param(Box::Z)==0.0) return -1.0; double x = a1[0] - a2[0]; double y = a1[1] - a2[1]; double z = a1[2] - a2[2]; @@ -323,15 +325,15 @@ double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) { if (y<0) y=-y; if (z<0) z=-z; // Get rid of multiples of box lengths - while (x > box[0]) x = x - box[0]; - while (y > box[1]) y = y - box[1]; - while (z > box[2]) z = z - box[2]; + while (x > box.Param(Box::X)) x = x - box.Param(Box::X); + while (y > box.Param(Box::Y)) y = y - box.Param(Box::Y); + while (z > box.Param(Box::Z)) z = z - box.Param(Box::Z); // Find shortest distance in periodic reference - double D = box[0] - x; + double D = box.Param(Box::X) - x; if (D < x) x = D; - D = box[1] - y; + D = box.Param(Box::Y) - y; if (D < y) y = D; - D = box[2] - z; + D = box.Param(Box::Z) - z; if (D < z) z = D; return (x*x + y*y + z*z); diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 1bc883da01..d9cd8ab4ca 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -1,6 +1,8 @@ #ifndef INC_DISTROUTINES_H #define INC_DISTROUTINES_H -#include "Box.h" +class Vec3; +class Matrix_3x3; +class Box; /*! \file DistRoutines.h \brief A collection of routines used to calculate distance. */ diff --git a/src/Ewald.cpp b/src/Ewald.cpp index 51f99b1960..e6bffed530 100644 --- a/src/Ewald.cpp +++ b/src/Ewald.cpp @@ -256,10 +256,11 @@ int Ewald::CheckInput(Box const& boxIn, int debugIn, double cutoffIn, double dsu return 1; } char dir[3] = {'X', 'Y', 'Z'}; + // NOTE: First 3 box parameters are X Y Z for (int i = 0; i < 3; i++) { - if (cutoff_ > boxIn[i]/2.0) { + if (cutoff_ > boxIn.Param((Box::ParamType)i)/2.0) { mprinterr("Error: Cutoff must be less than half the box length (%g > %g, %c)\n", - cutoff_, boxIn[i]/2.0, dir[i]); + cutoff_, boxIn.Param((Box::ParamType)i)/2.0, dir[i]); return 1; } } diff --git a/src/Ewald_ParticleMesh.cpp b/src/Ewald_ParticleMesh.cpp index 81e69e9ada..1f08e34031 100644 --- a/src/Ewald_ParticleMesh.cpp +++ b/src/Ewald_ParticleMesh.cpp @@ -68,13 +68,13 @@ int Ewald_ParticleMesh::DetermineNfft(int& nfft1, int& nfft2, int& nfft3, Box co { if (nfft1 < 1) { // Need even dimension for X direction - nfft1 = ComputeNFFT( (boxIn.BoxX() + 1.0) * 0.5 ); + nfft1 = ComputeNFFT( (boxIn.Param(Box::X) + 1.0) * 0.5 ); nfft1 *= 2; } if (nfft2 < 1) - nfft2 = ComputeNFFT( boxIn.BoxY() ); + nfft2 = ComputeNFFT( boxIn.Param(Box::Y) ); if (nfft3 < 1) - nfft3 = ComputeNFFT( boxIn.BoxZ() ); + nfft3 = ComputeNFFT( boxIn.Param(Box::Z) ); if (nfft1 < 1 || nfft2 < 1 || nfft3 < 1) { mprinterr("Error: Bad NFFT values: %i %i %i\n", nfft1, nfft2, nfft3); @@ -185,8 +185,8 @@ double Ewald_ParticleMesh::Recip_ParticleMesh(Box const& boxIn) // 5 = the beta lattice parameter in degrees. // 6 = the gamma lattice parameter in degrees. // 7 = lattice type - pme_object_.setLatticeVectors(boxIn.BoxX(), boxIn.BoxY(), boxIn.BoxZ(), - boxIn.Alpha(), boxIn.Beta(), boxIn.Gamma(), + pme_object_.setLatticeVectors(boxIn.Param(Box::X), boxIn.Param(Box::Y), boxIn.Param(Box::Z), + boxIn.Param(Box::ALPHA), boxIn.Param(Box::BETA), boxIn.Param(Box::GAMMA), PMEInstanceD::LatticeType::XAligned); double erecip = pme_object_.computeERec(0, chargesD, coordsD); @@ -211,8 +211,8 @@ double Ewald_ParticleMesh::LJ_Recip_ParticleMesh(Box const& boxIn) //auto pme_vdw = std::unique_ptr(new PMEInstanceD()); pme_vdw_.setup(6, lw_coeff_, order_, nfft1, nfft2, nfft3, -1.0, 0); - pme_vdw_.setLatticeVectors(boxIn.BoxX(), boxIn.BoxY(), boxIn.BoxZ(), - boxIn.Alpha(), boxIn.Beta(), boxIn.Gamma(), + pme_vdw_.setLatticeVectors(boxIn.Param(Box::X), boxIn.Param(Box::Y), boxIn.Param(Box::Z), + boxIn.Param(Box::ALPHA), boxIn.Param(Box::BETA), boxIn.Param(Box::GAMMA), PMEInstanceD::LatticeType::XAligned); double evdwrecip = pme_vdw_.computeERec(0, cparamD, coordsD); t_recip_.Stop(); diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 7c59cd5a31..005f2e436c 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -318,7 +318,7 @@ InputTrajCommon.o : InputTrajCommon.cpp CpptrajStdio.h FileName.h InputTrajCommo KDE.o : KDE.cpp AssociatedData.h Constants.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_1D.h DataSet_double.h Dimension.h FileIO.h FileName.h HistBin.h KDE.h MetaData.h Parallel.h Range.h TextFormat.h MapAtom.o : MapAtom.cpp Atom.h MapAtom.h NameType.h SymbolExporting.h MaskArray.o : MaskArray.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h -MaskToken.o : MaskToken.cpp ArgList.h Atom.h Box.h CpptrajStdio.h DistRoutines.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Unit.h Vec3.h +MaskToken.o : MaskToken.cpp ArgList.h Atom.h CpptrajStdio.h DistRoutines.h MaskToken.h Molecule.h NameType.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Unit.h Matrix_3x3.o : Matrix_3x3.cpp Constants.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h MetaData.o : MetaData.cpp CpptrajStdio.h FileName.h MetaData.h Range.h StringRoutines.h Minimize_SteepestDescent.o : Minimize_SteepestDescent.cpp ActionFrameCounter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h EnergyArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h From 2375346b80efaa1a2be726b0ed8397678827bc43 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 29 Nov 2020 14:52:11 -0500 Subject: [PATCH 043/285] Use new functions --- src/Exec_CombineCoords.cpp | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/src/Exec_CombineCoords.cpp b/src/Exec_CombineCoords.cpp index 30e7a282cc..30f79a76e2 100644 --- a/src/Exec_CombineCoords.cpp +++ b/src/Exec_CombineCoords.cpp @@ -108,15 +108,19 @@ Exec::RetType Exec_CombineCoords::Execute(CpptrajState& State, ArgList& argIn) { } // Box info if (combinedBox.Type() != Box::NOBOX) { - double* cBox = CombinedFrame.bAddress(); - // Only use angles from first coords set. - std::copy(InputFrames[0].bAddress(), InputFrames[0].bAddress()+6, cBox); + // Use angles from first coords set. + double cBox[6]; + for (int i = 0; i < 6; i++) + cBox[i] = InputFrames[0].BoxCrd().Param((Box::ParamType)i); + //double* cBox = CombinedFrame.bAddress(); + //std::copy(InputFrames[0].bAddress(), InputFrames[0].bAddress()+6, cBox); for (unsigned int setnum = 1; setnum < CRD.size(); ++setnum) { // Use max X/Y/Z among coords - cBox[0] = std::max(cBox[0], InputFrames[setnum].BoxCrd().BoxX()); - cBox[1] = std::max(cBox[1], InputFrames[setnum].BoxCrd().BoxY()); - cBox[2] = std::max(cBox[2], InputFrames[setnum].BoxCrd().BoxZ()); + cBox[0] = std::max(cBox[0], InputFrames[setnum].BoxCrd().Param(Box::X)); + cBox[1] = std::max(cBox[1], InputFrames[setnum].BoxCrd().Param(Box::Y)); + cBox[2] = std::max(cBox[2], InputFrames[setnum].BoxCrd().Param(Box::Z)); } + CombinedFrame.ModifyBox().SetupFromXyzAbg( cBox ); } CombinedCrd->AddFrame( CombinedFrame ); } From 484d230f86bfa89385ca7f22665a0ffc9609e14c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 29 Nov 2020 14:56:49 -0500 Subject: [PATCH 044/285] Add class for parsing arguments related to setting box info --- src/BoxArgs.cpp | 87 ++++++++++++++++++++++++++++++++++++++++++++++++ src/BoxArgs.h | 29 ++++++++++++++++ src/cpptrajfiles | 1 + 3 files changed, 117 insertions(+) create mode 100644 src/BoxArgs.cpp create mode 100644 src/BoxArgs.h diff --git a/src/BoxArgs.cpp b/src/BoxArgs.cpp new file mode 100644 index 0000000000..26beaf3562 --- /dev/null +++ b/src/BoxArgs.cpp @@ -0,0 +1,87 @@ +#include "BoxArgs.h" +#include "ArgList.h" +#include "CpptrajStdio.h" +#include "Box.h" + +/** CONSTRUCTOR */ +BoxArgs::BoxArgs() { + for (int i = 0; i < 6; i++) { + xyzabg_[i] = 0; + setVar_[i] = false; + } +} + +/** Keywords for SetBoxArgs() */ +const char* BoxArgs::Keywords_XyzAbg() { + return "[x ] [y ] [z ] [alpha ] [beta ] [gamma ]"; +} + +/** Keyword for truncated oct. */ +const char* BoxArgs::Keywords_TruncOct() { + return "truncoct [x ]"; +} + +/** Set variables from argument list. */ +int BoxArgs::SetBoxArgs(ArgList& actionArgs) { + // TODO check for bad args? + if (actionArgs.Contains("x")) { xyzabg_[0] = actionArgs.getKeyDouble("x", 0.0); setVar_[0] = true; } + if (actionArgs.Contains("y")) { xyzabg_[1] = actionArgs.getKeyDouble("y", 0.0); setVar_[1] = true; } + if (actionArgs.Contains("z")) { xyzabg_[2] = actionArgs.getKeyDouble("z", 0.0); setVar_[2] = true; } + if (actionArgs.Contains("alpha")) { xyzabg_[3] = actionArgs.getKeyDouble("alpha", 0.0); setVar_[3] = true; } + if (actionArgs.Contains("beta")) { xyzabg_[4] = actionArgs.getKeyDouble("beta", 0.0); setVar_[4] = true; } + if (actionArgs.Contains("gamma")) { xyzabg_[5] = actionArgs.getKeyDouble("gamma", 0.0); setVar_[5] = true; } + if (actionArgs.hasKey("truncoct")) { + xyzabg_[3] = Box::TruncatedOctAngle(); + xyzabg_[4] = xyzabg_[3]; + xyzabg_[5] = xyzabg_[3]; + setVar_[3] = true; + setVar_[4] = true; + setVar_[5] = true; + // All lengths need to be the same + if (setVar_[1]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); + if (setVar_[2]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); + if (setVar_[0]) { + xyzabg_[1] = xyzabg_[0]; + xyzabg_[2] = xyzabg_[0]; + } + setVar_[1] = false; + setVar_[2] = false; + } + return 0; +} + +/** Set all angles to given value. */ +void BoxArgs::SetAngles(double angleIn) { + for (int i = 3; i < 6; i++) + { + xyzabg_[i] = angleIn; + setVar_[i] = true; + } +} + +/** Set all lengths to given value. */ +void BoxArgs::SetLengths(double lengthIn) { + for (int i = 0; i < 3; i++) + { + xyzabg_[i] = lengthIn; + setVar_[i] = true; + } +} + +/** Print set values of XYZ ABG array to STDOUT. */ +void BoxArgs::PrintXyzAbg() const { + if (setVar_[0]) mprintf(" X=%.3f", xyzabg_[0]); + if (setVar_[1]) mprintf(" Y=%.3f", xyzabg_[1]); + if (setVar_[2]) mprintf(" Z=%.3f", xyzabg_[2]); + if (setVar_[3]) mprintf(" A=%.3f", xyzabg_[3]); + if (setVar_[4]) mprintf(" B=%.3f", xyzabg_[4]); + if (setVar_[5]) mprintf(" G=%.3f", xyzabg_[5]); + mprintf("\n"); +} + +/** Set any values in xyz abg array not already set with info from box. */ +void BoxArgs::SetMissingInfo(Box const& boxIn) { + for (int i = 0; i < 6; i++) { + if (!setVar_[i]) xyzabg_[i] = boxIn.Param((Box::ParamType)i); + } +} diff --git a/src/BoxArgs.h b/src/BoxArgs.h new file mode 100644 index 0000000000..895d243e05 --- /dev/null +++ b/src/BoxArgs.h @@ -0,0 +1,29 @@ +#ifndef INC_BOXARGS_H +#define INC_BOXARGS_H +class ArgList; +class Box; +/// Hold XYZ ABG arguments for setting up a box. +class BoxArgs { + public: + BoxArgs(); + /// Keywords for setting XYZ ABG + static const char* Keywords_XyzAbg(); + /// Keywords for setting truncated octohedron + static const char* Keywords_TruncOct(); + /// Set box arguments from keywords + int SetBoxArgs(ArgList&); + /// Set all lengths to given value + void SetLengths(double); + /// Set all angles to given value + void SetAngles(double); + /// Set info not already set from given box + void SetMissingInfo(Box const&); + /// Print info that has been set to STDOUT + void PrintXyzAbg() const; + /// \return Pointer to XYZ ABG array + const double* XyzAbg() const { return xyzabg_; } + private: + double xyzabg_[6]; ///< Hold box information to be set. + bool setVar_[6]; ///< If true, that part of the xyzabg_ array has been set. +}; +#endif diff --git a/src/cpptrajfiles b/src/cpptrajfiles index ba94b55764..8e70d92291 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -142,6 +142,7 @@ COMMON_SOURCES= \ AxisType.cpp \ BondSearch.cpp \ Box.cpp \ + BoxArgs.cpp \ BufferedFrame.cpp \ BufferedLine.cpp \ ByteRoutines.cpp \ From eaac45c041b74f49e8de34371687f6d441de0180 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 29 Nov 2020 14:59:37 -0500 Subject: [PATCH 045/285] Add function to remove all box info --- src/Box.cpp | 7 +++++-- src/Box.h | 3 ++- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 02e183bd1e..8a93637be8 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -455,7 +455,7 @@ void Box::SetTruncOct() { }*/ // Box::SetNoBox() -/* +/** Remove all box information. */ void Box::SetNoBox() { box_[0] = 0; box_[1] = 0; @@ -464,7 +464,10 @@ void Box::SetNoBox() { box_[4] = 0; box_[5] = 0; btype_ = NOBOX; -}*/ + unitCell_.Zero(); + fracCell_.Zero(); + cellVolume_ = 0; +} // Box::SetMissingInfo() /** Set this box info from rhs if <= 0. */ diff --git a/src/Box.h b/src/Box.h index 54436704e7..c26b1bad18 100644 --- a/src/Box.h +++ b/src/Box.h @@ -24,6 +24,8 @@ class Box { # ifdef MPI int SyncBox(Parallel::Comm const&); # endif + /// Remove all box information + void SetNoBox(); void SetupFromShapeMatrix(const double*); @@ -37,7 +39,6 @@ class Box { //void SetBox(Matrix_3x3 const&); //void SetBox(float,float,float,float,float,float); //void SetTruncOct(); - //void SetNoBox(); //void SetMissingInfo(const Box&); /// Calculate Frac->Cart and Cart->Frac matrices. double ToRecip(Matrix_3x3&, Matrix_3x3&) const; // TODO make obsolete From 2111b4bf5ad5211ada7869367620507031125358 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 29 Nov 2020 14:59:56 -0500 Subject: [PATCH 046/285] Use BoxArgs class --- src/Action_Box.cpp | 71 ++++++++++---------------------------------- src/Action_Box.h | 6 ++-- src/Exec_ParmBox.cpp | 26 ++++++++-------- src/cpptrajdepend | 7 +++-- 4 files changed, 34 insertions(+), 76 deletions(-) diff --git a/src/Action_Box.cpp b/src/Action_Box.cpp index e648d41a40..63c82c27b7 100644 --- a/src/Action_Box.cpp +++ b/src/Action_Box.cpp @@ -3,17 +3,15 @@ Action_Box::Action_Box() : mode_(SET) -{ - for (int i = 0; i < 6; i++) { - xyzabg_[i] = 0; - setVar_[i] = false; - } -} +{} void Action_Box::Help() const { - mprintf("\t{[x ] [y ] [z ] {[alpha ] [beta ] [gamma ]\n" - "\t [truncoct]} | nobox | auto [offset ] [radii {vdw|gb|parse|none}]}\n" - " For each input frame, replace any box information with the information given.\n" + mprintf("\t{%s |\n" + "\t %s |\n" + "\t nobox |\n" + "\t auto [offset ] [radii {vdw|gb|parse|none}]}\n", + BoxArgs::Keywords_XyzAbg(), BoxArgs::Keywords_TruncOct()); + mprintf(" For each input frame, replace any box information with the information given.\n" " If 'truncoct' is specified, alpha, beta, and gamma will be set to the\n" " appropriate angle for a truncated octahedral box. If 'nobox' is specified,\n" " all existing box information will be removed. If 'auto' is specified, an\n" @@ -37,12 +35,8 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu radiiMode_ = UNSPECIFIED; // NOTE: Set angles to 90 here so we can set parm box type to // ORTHO in Setup(). - xyzabg_[3] = 90.0; - xyzabg_[4] = 90.0; - xyzabg_[5] = 90.0; - xyzabg_[0] = 1.0; - xyzabg_[1] = 1.0; - xyzabg_[2] = 1.0; + boxArgs_.SetAngles( 90.0 ); + boxArgs_.SetLengths( 1.0 ); std::string rstr = actionArgs.GetStringKey("radii"); if (!rstr.empty()) { if (rstr == "vdw") @@ -61,29 +55,7 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu } else { mode_ = SET; // TODO check for bad args? - if (actionArgs.Contains("x")) { xyzabg_[0] = actionArgs.getKeyDouble("x", 0.0); setVar_[0] = true; } - if (actionArgs.Contains("y")) { xyzabg_[1] = actionArgs.getKeyDouble("y", 0.0); setVar_[1] = true; } - if (actionArgs.Contains("z")) { xyzabg_[2] = actionArgs.getKeyDouble("z", 0.0); setVar_[2] = true; } - if (actionArgs.Contains("alpha")) { xyzabg_[3] = actionArgs.getKeyDouble("alpha", 0.0); setVar_[3] = true; } - if (actionArgs.Contains("beta")) { xyzabg_[4] = actionArgs.getKeyDouble("beta", 0.0); setVar_[4] = true; } - if (actionArgs.Contains("gamma")) { xyzabg_[5] = actionArgs.getKeyDouble("gamma", 0.0); setVar_[5] = true; } - if (actionArgs.hasKey("truncoct")) { - xyzabg_[3] = Box::TruncatedOctAngle(); - xyzabg_[4] = xyzabg_[3]; - xyzabg_[5] = xyzabg_[3]; - setVar_[3] = true; - setVar_[4] = true; - setVar_[5] = true; - // All lengths need to be the same - if (setVar_[1]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); - if (setVar_[2]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); - if (setVar_[0]) { - xyzabg_[1] = xyzabg_[0]; - xyzabg_[2] = xyzabg_[0]; - } - setVar_[1] = false; - setVar_[2] = false; - } + if (boxArgs_.SetBoxArgs( actionArgs )) return Action::ERR; } mprintf(" BOX:"); @@ -101,24 +73,11 @@ Action::RetType Action_Box::Init(ArgList& actionArgs, ActionInit& init, int debu break; } } else { - if (setVar_[0]) mprintf(" X=%.3f", xyzabg_[0]); - if (setVar_[1]) mprintf(" Y=%.3f", xyzabg_[1]); - if (setVar_[2]) mprintf(" Z=%.3f", xyzabg_[2]); - if (setVar_[3]) mprintf(" A=%.3f", xyzabg_[3]); - if (setVar_[4]) mprintf(" B=%.3f", xyzabg_[4]); - if (setVar_[5]) mprintf(" G=%.3f", xyzabg_[5]); - mprintf("\n"); + boxArgs_.PrintXyzAbg(); } return Action::OK; } -/** Set missing box information from incoming box. */ -void Action_Box::SetMissingInfo(Box const& boxIn) { - for (int i = 0; i < 6; i++) { - if (!setVar_[i]) xyzabg_[i] = boxIn.Param((Box::ParamType)i); - } -} - // Action_Box::Setup() Action::RetType Action_Box::Setup(ActionSetup& setup) { cInfo_ = setup.CoordInfo(); @@ -128,9 +87,9 @@ Action::RetType Action_Box::Setup(ActionSetup& setup) { } else { // SET, AUTO // Fill in missing box information from current box - SetMissingInfo( setup.CoordInfo().TrajBox() ); + boxArgs_.SetMissingInfo( setup.CoordInfo().TrajBox() ); Box pbox; - pbox.SetupFromXyzAbg( xyzabg_ ); + pbox.SetupFromXyzAbg( boxArgs_.XyzAbg() ); mprintf("\tNew box type is %s\n", pbox.TypeName() ); cInfo_.SetBox( pbox ); // Get radii for AUTO @@ -184,8 +143,8 @@ Action::RetType Action_Box::DoAction(int frameNum, ActionFrame& frm) { } else if (mode_ == AUTO) { frm.ModifyFrm().SetOrthoBoundingBox(Radii_, offset_); } else { - SetMissingInfo( frm.Frm().BoxCrd() ); - frm.ModifyFrm().ModifyBox().SetupFromXyzAbg( xyzabg_ ); + boxArgs_.SetMissingInfo( frm.Frm().BoxCrd() ); + frm.ModifyFrm().ModifyBox().SetupFromXyzAbg( boxArgs_.XyzAbg() ); } return Action::MODIFY_COORDS; } diff --git a/src/Action_Box.h b/src/Action_Box.h index 0cb2c2fda2..31ba075489 100644 --- a/src/Action_Box.h +++ b/src/Action_Box.h @@ -1,6 +1,7 @@ #ifndef ACTION_BOX_H #define ACTION_BOX_H #include "Action.h" +#include "BoxArgs.h" /// Manipulate box coords class Action_Box : public Action { public: @@ -13,14 +14,11 @@ class Action_Box : public Action { Action::RetType DoAction(int, ActionFrame&); void Print() {} - void SetMissingInfo(Box const&); - enum ModeType { SET = 0, REMOVE, AUTO }; enum RadiiType { UNSPECIFIED = 0, GB, PARSE, VDW, NONE }; CoordinateInfo cInfo_; ///< For holding modified coordinate info. - double xyzabg_[6]; ///< Hold box info to be set for SET. - bool setVar_[6]; ///< If false, set xyzabg_ from existing box for SET. + BoxArgs boxArgs_; ///< Hold arguments for setting box (SET). ModeType mode_; ///< How box info will be assigned. double offset_; ///< Offset for AUTO RadiiType radiiMode_; ///< Radii type to use for AUTO diff --git a/src/Exec_ParmBox.cpp b/src/Exec_ParmBox.cpp index c545996b8c..7518136e38 100644 --- a/src/Exec_ParmBox.cpp +++ b/src/Exec_ParmBox.cpp @@ -1,35 +1,35 @@ #include "Exec_ParmBox.h" #include "CpptrajStdio.h" +#include "BoxArgs.h" void Exec_ParmBox::Help() const { - mprintf("\t[%s] [nobox] [truncoct]\n", DataSetList::TopIdxArgs); - mprintf("\t[x ] [y ] [z ] [alpha ] [beta ] [gamma ]\n" - " Set the box info for specified topology (currently only relevant for Amber\n" + mprintf("\t[%s]\n", DataSetList::TopIdxArgs); + mprintf("\t{ nobox |\n" + "\t %s |\n" + "\t %s}\n", BoxArgs::Keywords_XyzAbg(), BoxArgs::Keywords_TruncOct()); + mprintf(" Set the box info for specified topology (currently only relevant for Amber\n" " Topology/ASCII coords). If 'nobox' is specified, remove box info. If\n" " 'truncoct' specified, set truncated octahedron with lengths = .\n"); } Exec::RetType Exec_ParmBox::Execute(CpptrajState& State, ArgList& argIn) { - Box pbox; + BoxArgs boxArgs; bool nobox = false; if ( argIn.hasKey("nobox") ) nobox = true; else { - pbox.SetX( argIn.getKeyDouble("x",0) ); - pbox.SetY( argIn.getKeyDouble("y",0) ); - pbox.SetZ( argIn.getKeyDouble("z",0) ); - pbox.SetAlpha( argIn.getKeyDouble("alpha",0) ); - pbox.SetBeta( argIn.getKeyDouble("beta",0) ); - pbox.SetGamma( argIn.getKeyDouble("gamma",0) ); + if (boxArgs.SetBoxArgs( argIn )) return CpptrajState::ERR; } Topology* parm = State.DSL().GetTopByIndex( argIn ); if (parm == 0) return CpptrajState::ERR; + Box pbox; if (nobox) mprintf("\tRemoving box information from parm %i:%s\n", parm->Pindex(), parm->c_str()); - else + else { // Fill in missing parm box information from specified parm - pbox.SetMissingInfo( parm->ParmBox() ); - if (argIn.hasKey("truncoct")) pbox.SetTruncOct(); + boxArgs.SetMissingInfo( parm->ParmBox() ); + pbox.SetupFromXyzAbg( boxArgs.XyzAbg() ); + } parm->SetParmBox( pbox ); parm->ParmBox().PrintInfo(); return CpptrajState::OK; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 005f2e436c..eab396e094 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -11,7 +11,7 @@ Action_AtomicFluct.o : Action_AtomicFluct.cpp Action.h ActionFrameCounter.h Acti Action_AutoImage.o : Action_AutoImage.cpp Action.h ActionState.h Action_AutoImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h Image_List.h Image_List_Unit.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Average.o : Action_Average.cpp Action.h ActionFrameCounter.h ActionState.h Action_Average.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Bounds.o : Action_Bounds.cpp Action.h ActionState.h Action_Bounds.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Box.o : Action_Box.cpp Action.h ActionState.h Action_Box.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Box.o : Action_Box.cpp Action.h ActionState.h Action_Box.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BoxArgs.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Center.o : Action_Center.cpp Action.h ActionState.h Action_Center.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Channel.o : Action_Channel.cpp Action.h ActionState.h Action_Channel.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CheckChirality.o : Action_CheckChirality.cpp Action.h ActionState.h Action_CheckChirality.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h @@ -139,6 +139,7 @@ AtomMask.o : AtomMask.cpp Atom.h AtomMask.h CpptrajStdio.h MaskToken.h Molecule. AxisType.o : AxisType.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h BondSearch.o : BondSearch.cpp Atom.h AtomMask.h AtomType.h BondSearch.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Box.o : Box.cpp Box.h Constants.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h +BoxArgs.o : BoxArgs.cpp ArgList.h Box.h BoxArgs.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h BufferedFrame.o : BufferedFrame.cpp BufferedFrame.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Parallel.h TextFormat.h BufferedLine.o : BufferedLine.cpp BufferedLine.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Parallel.h ByteRoutines.o : ByteRoutines.cpp @@ -159,7 +160,7 @@ Cluster_ReadInfo.o : Cluster_ReadInfo.cpp ArgList.h ArrayIterator.h AssociatedDa Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -267,7 +268,7 @@ Exec_Help.o : Exec_Help.cpp Action.h ActionList.h ActionState.h Analysis.h Analy Exec_LoadCrd.o : Exec_LoadCrd.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_LoadCrd.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h Trajin_Single.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_LoadTraj.o : Exec_LoadTraj.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Coords_TRJ.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_LoadTraj.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajFrameIndex.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParallelAnalysis.o : Exec_ParallelAnalysis.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParallelAnalysis.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_ParmBox.o : Exec_ParmBox.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmBox.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_ParmBox.o : Exec_ParmBox.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BoxArgs.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmBox.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmSolvent.o : Exec_ParmSolvent.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmSolvent.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmStrip.o : Exec_ParmStrip.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmStrip.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmWrite.o : Exec_ParmWrite.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmWrite.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h From 303e49759ec07daf4d375b21eb8f737f9636c61f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 15:33:58 -0500 Subject: [PATCH 047/285] Use new Param function --- src/ImageRoutines.cpp | 23 ++++++++++++----------- src/NetcdfFile.cpp | 2 +- 2 files changed, 13 insertions(+), 12 deletions(-) diff --git a/src/ImageRoutines.cpp b/src/ImageRoutines.cpp index aea9494c44..e79b5746a3 100644 --- a/src/ImageRoutines.cpp +++ b/src/ImageRoutines.cpp @@ -108,9 +108,9 @@ void Image::Nonortho(Frame& frameIn, bool origin, Vec3 const& fcom, Vec3 const& double min = -1.0; if (truncoct) - min = 100.0 * (frameIn.BoxCrd().BoxX()*frameIn.BoxCrd().BoxX()+ - frameIn.BoxCrd().BoxY()*frameIn.BoxCrd().BoxY()+ - frameIn.BoxCrd().BoxZ()*frameIn.BoxCrd().BoxZ()); + min = 100.0 * (frameIn.BoxCrd().Param(Box::X)*frameIn.BoxCrd().Param(Box::X)+ + frameIn.BoxCrd().Param(Box::Y)*frameIn.BoxCrd().Param(Box::Y)+ + frameIn.BoxCrd().Param(Box::Z)*frameIn.BoxCrd().Param(Box::Z)); // Loop over atom pairs for (unsigned int idx = 0; idx != AtomPairs.nEntities(); idx++) @@ -182,7 +182,7 @@ int Image::SetupOrtho(Box const& boxIn, Vec3& bp, Vec3& bm, bool origin) { bp = boxIn.Center(); bm.SetVec( -bp[0], -bp[1], -bp[2] ); } else { - bp.SetVec( boxIn.BoxX(), boxIn.BoxY(), boxIn.BoxZ() ); + bp.SetVec( boxIn.Param(Box::X), boxIn.Param(Box::Y), boxIn.Param(Box::Z) ); bm.Zero(); } if (bp.IsZero()) return 1; @@ -200,9 +200,9 @@ void Image::Ortho(Frame& frameIn, Vec3 const& bp, Vec3 const& bm, Vec3 const& of List const& AtomPairs) { Vec3 Coord; - Vec3 offset(offIn[0] * frameIn.BoxCrd()[0], - offIn[1] * frameIn.BoxCrd()[1], - offIn[2] * frameIn.BoxCrd()[2]); + Vec3 offset(offIn[0] * frameIn.BoxCrd().Param(Box::X), + offIn[1] * frameIn.BoxCrd().Param(Box::Y), + offIn[2] * frameIn.BoxCrd().Param(Box::Z)); // Loop over atom pairs for (unsigned int idx = 0; idx != AtomPairs.nEntities(); idx++) { @@ -227,16 +227,17 @@ Vec3 Image::Ortho(Vec3 const& Coord, Vec3 const& bp, Vec3 const& bm, Box const& { Vec3 trans; // Determine how far Coord is out of box + // Note Box::Param 0 1 2 is X Y Z for (int i = 0; i < 3; ++i) { trans[i] = 0.0; double crd = Coord[i]; while (crd < bm[i]) { - crd += BoxVec[i]; - trans[i] += BoxVec[i]; + crd += BoxVec.Param((Box::ParamType)i); + trans[i] += BoxVec.Param((Box::ParamType)i); } while (crd > bp[i]) { - crd -= BoxVec[i]; - trans[i] -= BoxVec[i]; + crd -= BoxVec.Param((Box::ParamType)i); + trans[i] -= BoxVec.Param((Box::ParamType)i); } } return trans; diff --git a/src/NetcdfFile.cpp b/src/NetcdfFile.cpp index 1104a7415d..f014939cdf 100644 --- a/src/NetcdfFile.cpp +++ b/src/NetcdfFile.cpp @@ -441,7 +441,7 @@ int NetcdfFile::SetupBox() { } if (ncdebug_ > 0) mprintf("\tNetCDF Box: XYZ={%f %f %f} ABG={%f %f %f}\n", boxCrd[0], boxCrd[1], boxCrd[2], boxCrd[3], boxCrd[4], boxCrd[5]); - nc_box_.SetBox( boxCrd ); + nc_box_.SetupFromXyzAbg( boxCrd ); return 0; } // No box information From d0c12b7eef06192f6e1c19d760d99f5694d4a8c1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 15:34:22 -0500 Subject: [PATCH 048/285] Move old code determining box from beta only to Parm_Amber, only place it really is used. --- src/Box.cpp | 27 +++---------------- src/Box.h | 3 ++- src/Parm_Amber.cpp | 64 +++++++++++++++++++++++++++++++++------------- 3 files changed, 51 insertions(+), 43 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 8a93637be8..8ecfc79128 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -141,6 +141,7 @@ bool Box::IsAngle(double angle, double tgt) { /** Determine box type (none/ortho/nonortho) based on box angles. */ void Box::SetBoxType() { btype_ = NONORTHO; + // TODO error if any of box is zero? bool noLengths = (box_[0] < Constants::SMALL && box_[1] < Constants::SMALL && box_[2] < Constants::SMALL); @@ -163,30 +164,8 @@ void Box::SetBoxType() { else if ( IsAngle(box_[3],60.0) && IsAngle(box_[4],90.0) && IsAngle(box_[5],60.0) ) // 60/90/60, rhombic dodecahedron btype_ = RHOMBIC; - else if (box_[3] == 0 && box_[4] != 0 && box_[5] == 0) { - // Only beta angle is set (e.g. from Amber topology). - if (box_[4] == 90.0) { - btype_ = ORTHO; - box_[3] = 90.0; - box_[5] = 90.0; - //if (debug_>0) mprintf("\tSetting box to be orthogonal\n"); - } else if ( IsTruncOct( box_[4] ) ) { - btype_ = TRUNCOCT; - box_[3] = box_[4]; - box_[5] = box_[4]; - //if (debug_>0) mprintf("\tSetting box to be a truncated octahedron, angle is %lf\n",box_[3]); - } else if (box_[4] == 60.0) { - btype_ = RHOMBIC; - box_[3]=60.0; - box_[4]=90.0; - box_[5]=60.0; - //if (debug_>0) mprintf("\tSetting box to be a rhombic dodecahedron, alpha=gamma=60.0, beta=90.0\n"); - } else { - mprintf("Warning: Box: Unrecognized beta (%g); setting all angles to beta.\n",box_[4]); - box_[3] = box_[4]; - box_[5] = box_[4]; - } - } + else + btype_ = NONORTHO; //if (debug_>0) mprintf("\tBox type is %s (beta=%lf)\n",TypeName(), box_[4]); if (btype_ == TRUNCOCT) { // Check for low-precision truncated octahedron angles. diff --git a/src/Box.h b/src/Box.h index c26b1bad18..d8bc96f5fb 100644 --- a/src/Box.h +++ b/src/Box.h @@ -67,6 +67,8 @@ class Box { Matrix_3x3 const& FracCell() const { return fracCell_; } /// \return the cell volume double CellVolume() const { return cellVolume_; } + /// \return true if thie given angle is suitable for a truncated octahedron + static bool IsTruncOct(double); // TODO should this be in Constants? static double TruncatedOctAngle() { return TRUNCOCTBETA_; } /// \return vector containing reciprocal lengths from given fractional cell matrix @@ -86,7 +88,6 @@ class Box { static const double TruncOctEps_; static const char* BoxNames_[]; - static inline bool IsTruncOct(double); static inline bool BadTruncOctAngle(double); static inline bool IsAngle(double,double); diff --git a/src/Parm_Amber.cpp b/src/Parm_Amber.cpp index f02fb88248..9d7d539b76 100644 --- a/src/Parm_Amber.cpp +++ b/src/Parm_Amber.cpp @@ -273,17 +273,15 @@ int Parm_Amber::ReadParm(FileName const& fname, Topology& TopIn ) { if (values_[IFBOX] > 0) { if (parmbox_.Type() == Box::NOBOX) { if (ptype_ != CHAMBER) mprintf("Warning: Prmtop missing Box information.\n"); - // ifbox 2: truncated octahedron for certain - if (values_[IFBOX] == 2) - parmbox_.SetTruncOct(); + // Check for IFBOX/BoxType mismatch + if (values_[IFBOX]==2 && parmbox_.Type() != Box::TRUNCOCT) { + mprintf("Warning: Amber Parm Box should be Truncated Octahedron (ifbox==2)\n" + " but BOX_DIMENSIONS indicate %s - may cause imaging problems.\n", + parmbox_.TypeName()); + } } } - // Check for IFBOX/BoxType mismatch - if (values_[IFBOX]==2 && parmbox_.Type() != Box::TRUNCOCT) { - mprintf("Warning: Amber Parm Box should be Truncated Octahedron (ifbox==2)\n"); - mprintf(" but BOX_DIMENSIONS indicate %s - may cause imaging problems.\n", - parmbox_.TypeName()); - } + TopIn.SetParmBox( parmbox_ ); // DEBUG @@ -1030,11 +1028,35 @@ int Parm_Amber::ReadIrotat(Topology& TopIn, FortranData const& FMT) { // Parm_Amber::ReadBox() int Parm_Amber::ReadBox(FortranData const& FMT) { if (SetupBuffer(F_PARMBOX, 4, FMT)) return 1; - double beta = atof(file_.NextElement()); - double bx = atof(file_.NextElement()); - double by = atof(file_.NextElement()); - double bz = atof(file_.NextElement()); - parmbox_.SetBetaLengths( beta, bx, by, bz ); + double xyzabg[6]; + xyzabg[Box::BETA] = atof(file_.NextElement()); + xyzabg[Box::X ] = atof(file_.NextElement()); + xyzabg[Box::Y ] = atof(file_.NextElement()); + xyzabg[Box::Z ] = atof(file_.NextElement()); + //parmbox_.SetBetaLengths( beta, bx, by, bz ); + // Only beta angle is set (e.g. from Amber topology). + if (xyzabg[Box::BETA] == 90.0) { + xyzabg[Box::ALPHA] = 90.0; + xyzabg[Box::GAMMA] = 90.0; + //if (debug_>0) mprintf("\tSetting box to be orthogonal\n"); + } else if ( Box::IsTruncOct( xyzabg[Box::BETA] ) ) { + // Use trunc oct angle from Box; higher precision + xyzabg[Box::BETA ] = Box::TruncatedOctAngle(); + xyzabg[Box::ALPHA] = xyzabg[Box::BETA]; + xyzabg[Box::GAMMA] = xyzabg[Box::BETA]; + //if (debug_>0) mprintf("\tSetting box to be a truncated octahedron, angle is %lf\n",box_[3]); + } else if (xyzabg[Box::BETA] == 60.0) { + xyzabg[Box::ALPHA] = 60.0; + xyzabg[Box::BETA] = 90.0; + xyzabg[Box::GAMMA] = 60.0; + //if (debug_>0) mprintf("\tSetting box to be a rhombic dodecahedron, alpha=gamma=60.0, beta=90.0\n"); + } else { + mprintf("Warning: AmberParm: Unrecognized beta (%g); setting all angles to beta.\n", xyzabg[Box::BETA]); + xyzabg[Box::ALPHA] = xyzabg[Box::BETA]; + xyzabg[Box::GAMMA] = xyzabg[Box::BETA]; + } + parmbox_.SetupFromXyzAbg( xyzabg ); + return 0; } @@ -2221,10 +2243,16 @@ int Parm_Amber::WriteParm(FileName const& fname, Topology const& TopOut) { } // BOX DIMENSIONS if (BufferAlloc(F_PARMBOX, 4)) return 1; - file_.DblToBuffer( TopOut.ParmBox().Beta() ); - file_.DblToBuffer( TopOut.ParmBox().BoxX() ); - file_.DblToBuffer( TopOut.ParmBox().BoxY() ); - file_.DblToBuffer( TopOut.ParmBox().BoxZ() ); + double beta; + // Special case: Rhombic dodecahedron stores alpha/gamma (60) instead of beta (90) + if (TopOut.ParmBox().Type() == Box::RHOMBIC) + beta = 60.0; + else + beta = TopOut.ParmBox().Param(Box::BETA); + file_.DblToBuffer( beta ); + file_.DblToBuffer( TopOut.ParmBox().Param(Box::X) ); + file_.DblToBuffer( TopOut.ParmBox().Param(Box::Y) ); + file_.DblToBuffer( TopOut.ParmBox().Param(Box::Z) ); file_.FlushBuffer(); } From 0d388b9794324656b93063951529aba0bb8db2c5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 18:50:09 -0500 Subject: [PATCH 049/285] Add back some const pointer functions. Add Assign routine --- src/Box.cpp | 17 +++++++++++++++++ src/Box.h | 11 +++++++++-- 2 files changed, 26 insertions(+), 2 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 8ecfc79128..bdfe82a68d 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -362,6 +362,23 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { SetBoxType(); } +// ----------------------------------------------------------------------------- +// Assign routines +void Box::AssignFromXyzAbg(const double* xyzabg) { + // Sanity check + if (btype_ == NOBOX) { + mprinterr("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); + return; + } + box_[0] = xyzabg[0]; + box_[1] = xyzabg[1]; + box_[2] = xyzabg[2]; + + CalcUcellFromXyzAbg(unitCell_, xyzabg); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +} + /* // Box::SetBetaLengths() void Box::SetBetaLengths(double beta, double xin, double yin, double zin) { diff --git a/src/Box.h b/src/Box.h index d8bc96f5fb..4ab134cc07 100644 --- a/src/Box.h +++ b/src/Box.h @@ -33,6 +33,8 @@ class Box { void SetupFromXyzAbg(const double*); + void AssignFromXyzAbg(const double*); + //void SetBetaLengths(double,double,double,double); //void SetBox(const double*); //void SetBox(const float*); @@ -67,14 +69,19 @@ class Box { Matrix_3x3 const& FracCell() const { return fracCell_; } /// \return the cell volume double CellVolume() const { return cellVolume_; } - /// \return true if thie given angle is suitable for a truncated octahedron + /// \return true if the given angle is suitable for a truncated octahedron static bool IsTruncOct(double); // TODO should this be in Constants? static double TruncatedOctAngle() { return TRUNCOCTBETA_; } /// \return vector containing reciprocal lengths from given fractional cell matrix static Vec3 RecipLengths(Matrix_3x3 const&); + + // For interfacing with file IO + /// Double pointer starting at lengths (XYZ) + const double* XyzPtr() const { return box_; } + /// Double pointer starting at angles (ABG) + const double* AbgPtr() const { return box_+3; } - // For interfacing with file IO //double* boxPtr() { return box_; } //const double* boxPtr() const { return box_; } From 5e161050c9116397162c59a0137f2cb0afee7e4d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 18:50:46 -0500 Subject: [PATCH 050/285] Use new function --- src/Parm_PDB.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/Parm_PDB.cpp b/src/Parm_PDB.cpp index 82350f7b12..4c1be9c17c 100644 --- a/src/Parm_PDB.cpp +++ b/src/Parm_PDB.cpp @@ -93,7 +93,9 @@ int Parm_PDB::ReadParm(FileName const& fname, Topology &TopIn) { if (readBox_ && infile.RecType() == PDBfile::CRYST1) { // Box info from CRYST1 record. infile.pdb_Box_verbose( XYZ ); - TopIn.SetParmBox( XYZ ); + Box pbox; + pbox.SetupFromXyzAbg( XYZ ); + TopIn.SetParmBox( pbox ); } else if (infile.RecType() == PDBfile::CONECT && readConect) { // BOND - first element will be atom, next few are bonded atoms. // To avoid duplicates only add the bond if atom2 > atom1 From 498f66f9b8b4399ab12742a36c055ecc7bc74f9b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 18:51:06 -0500 Subject: [PATCH 051/285] Use new routines. May want to check if box is normal at some point --- src/RemdReservoirNC.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/RemdReservoirNC.cpp b/src/RemdReservoirNC.cpp index bb3a083dd6..afc2848db7 100644 --- a/src/RemdReservoirNC.cpp +++ b/src/RemdReservoirNC.cpp @@ -66,13 +66,14 @@ int RemdReservoirNC::WriteReservoir(unsigned int set, Frame const& frame, double } // Write box if (cellLengthVID_ != -1) { + // TODO Check if Box is normal? count_[1] = 3; count_[2] = 0; - if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frame.bAddress())) ) { + if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frame.BoxCrd().XyzPtr())) ) { mprinterr("Error: Writing cell lengths.\n"); return 1; } - if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_, frame.bAddress()+3)) ) { + if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_, frame.BoxCrd().AbgPtr())) ) { mprinterr("Error: Writing cell angles.\n"); return 1; } From 6bf6ea22d39e6cd61f380d891bd33878b52c4f5e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 18:51:39 -0500 Subject: [PATCH 052/285] Use new routines --- src/TinkerFile.cpp | 2 +- src/Topology.cpp | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/TinkerFile.cpp b/src/TinkerFile.cpp index a83ad40cab..f02473a7ca 100644 --- a/src/TinkerFile.cpp +++ b/src/TinkerFile.cpp @@ -155,7 +155,7 @@ int TinkerFile::OpenTinker() { mprinterr("Error: Expected 6 box coordinates.\n"); return 1; } - box_.SetBox( bp ); + box_.SetupFromXyzAbg( bp ); } // Close and reopen the file. file_.CloseFile(); diff --git a/src/Topology.cpp b/src/Topology.cpp index 1e2600d8e1..8719245c73 100644 --- a/src/Topology.cpp +++ b/src/Topology.cpp @@ -72,11 +72,11 @@ void Topology::SetBoxFromTraj(Box const& boxIn) { } } else { // Incoming box. - if ( boxIn.BoxX() < Constants::SMALL || - boxIn.BoxY() < Constants::SMALL || - boxIn.BoxZ() < Constants::SMALL ) + if ( boxIn.Param(Box::X) < Constants::SMALL || + boxIn.Param(Box::Y) < Constants::SMALL || + boxIn.Param(Box::Z) < Constants::SMALL ) { - // Incoming box has no lengths - disable parm box. + // Incoming box has no lengths - disable parm box. TODO is this check necessary/desirable? mprintf("Warning: Box information present in trajectory but lengths are zero.\n" "Warning: DISABLING BOX in topology '%s'!\n", c_str()); parmBox_.SetNoBox(); From 7cbf16aad177805c2e886c4e3775372f7e8d59f4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 18:51:53 -0500 Subject: [PATCH 053/285] Use new routines. May want to remove boxAngle_ at some point --- src/Traj_AmberCoord.cpp | 27 ++++++++++++++++----------- 1 file changed, 16 insertions(+), 11 deletions(-) diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index dc0082efeb..b34069459e 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -114,11 +114,15 @@ int Traj_AmberCoord::readFrame(int set, Frame& frameIn) { // Get Coordinates; offset is hasREMD (size in bytes of REMD header) file_.BufferBeginAt(headerSize_); file_.BufferToDouble(frameIn.xAddress(), natom3_); - if (numBoxCoords_ != 0) { - file_.BufferToDouble(frameIn.bAddress(), numBoxCoords_); - // Set box angles to parmtop default if not read in + if (numBoxCoords_ != 0) { + double xyzabg[6]; + file_.BufferToDouble(xyzabg, numBoxCoords_); + // NOTE: If box was properly set up no need to do angles + // TODO remove boxAngle? + /*// Set box angles to parmtop default if not read in if (numBoxCoords_==3) - frameIn.SetBoxAngles( boxAngle_ ); + frameIn.SetBoxAngles( boxAngle_ );*/ + frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); } return 0; } @@ -157,8 +161,9 @@ int Traj_AmberCoord::writeFrame(int set, Frame const& frameOut) { case FRC : file_.DoubleToBuffer(frameOut.fAddress(), natom3_, outfmt_); break; } - if (numBoxCoords_ != 0) - file_.DoubleToBuffer(frameOut.bAddress(), numBoxCoords_, outfmt_); + if (numBoxCoords_ != 0) + // FIXME: A bit of a hack here. Check for non-normal? + file_.DoubleToBuffer(frameOut.BoxCrd().XyzPtr(), numBoxCoords_, outfmt_); if (file_.WriteFrame()) return 1; @@ -217,13 +222,13 @@ int Traj_AmberCoord::setupTrajin(FileName const& fname, Topology* trajParm) if (trajParm->ParmBox().Type() == Box::NOBOX) mprintf("Warning: Trajectory only contains box lengths and topology has no box info.\n" "Warning: To set box angles for topology use the 'parmbox' command.\n"); - box[3] = boxAngle_[0] = trajParm->ParmBox().Alpha(); - box[4] = boxAngle_[1] = trajParm->ParmBox().Beta(); - box[5] = boxAngle_[2] = trajParm->ParmBox().Gamma(); - boxInfo.SetBox( box ); + box[3] = boxAngle_[0] = trajParm->ParmBox().Param(Box::ALPHA); + box[4] = boxAngle_[1] = trajParm->ParmBox().Param(Box::BETA); + box[5] = boxAngle_[2] = trajParm->ParmBox().Param(Box::GAMMA); + boxInfo.SetupFromXyzAbg( box ); } else if (numBoxCoords_ == 6) { // General triclinic. Set lengths and angles. - boxInfo.SetBox( box ); + boxInfo.SetupFromXyzAbg( box ); } else { mprinterr("Error: In %s, expect only 3 or 6 box coords, got %i\n" "Error: Box line=[%s]\n", From ae40aab6447905d200e4cf1c533de53948826a00 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 30 Nov 2020 19:40:46 -0500 Subject: [PATCH 054/285] Add IsNormal() and IsOrthoNormal() --- src/Box.cpp | 19 +++++++++++++++++++ src/Box.h | 4 ++++ 2 files changed, 23 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index bdfe82a68d..5acf86ce20 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -137,6 +137,25 @@ bool Box::IsAngle(double angle, double tgt) { return (fabs(tgt - angle) < Constants::SMALL); } +/** \return True if cell is aligned along "normal" (i.e. XYZ ABG) reference. */ +bool Box::IsNormal() const { + if (unitCell_[1] > 0.0) return false; + if (unitCell_[2] > 0.0) return false; + if (unitCell_[5] > 0.0) return false; + return true; +} + +/** \return True if cell is aligned along "normal" and is orthogonal. */ +bool Box::IsOrthoNormal() const { + if (unitCell_[7] > 0.0) return false; + if (unitCell_[6] > 0.0) return false; + if (unitCell_[5] > 0.0) return false; + if (unitCell_[3] > 0.0) return false; + if (unitCell_[2] > 0.0) return false; + if (unitCell_[1] > 0.0) return false; + return true; +} + // Box::SetBoxType() /** Determine box type (none/ortho/nonortho) based on box angles. */ void Box::SetBoxType() { diff --git a/src/Box.h b/src/Box.h index 4ab134cc07..9addfb1746 100644 --- a/src/Box.h +++ b/src/Box.h @@ -69,6 +69,10 @@ class Box { Matrix_3x3 const& FracCell() const { return fracCell_; } /// \return the cell volume double CellVolume() const { return cellVolume_; } + /// \return True if aligned along "normal" xyz abg reference. + bool IsNormal() const; + /// \return True if aligned along "normal" and cell is orthogonal. + bool IsOrthoNormal() const; /// \return true if the given angle is suitable for a truncated octahedron static bool IsTruncOct(double); // TODO should this be in Constants? From e8fae3d738b7c43f74af947e9c7056ee4cd19758 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 08:57:38 -0500 Subject: [PATCH 055/285] Add xyz abg to shape routine to box --- src/Box.cpp | 70 ++++++++++++++++++++++++++++++++++++++++++++++++++++- src/Box.h | 2 ++ 2 files changed, 71 insertions(+), 1 deletion(-) diff --git a/src/Box.cpp b/src/Box.cpp index 5acf86ce20..44cde061f4 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -1,4 +1,4 @@ -#include // cos, sin, sqrt +#include // cos, sin, sqrt, fabs #include "Box.h" #include "Constants.h" // DEGRAD #include "CpptrajStdio.h" @@ -330,6 +330,74 @@ void Box::CalcXyzAbgFromShape(double* box, const double* boxtmp) box[5] = gamma; } +/** Convert unit cell parameters (X, Y, Z, a, b, g) to symmetric shape matrix + * (S11, S12, S22, S13, S23, S33). + */ +void CalcShapeFromXyzAbg(double* shape, const double* box) +{ + // Calculate metric tensor HtH: + // HtH(i,j) = vi * vj + // where vx are basis vectors i and j. Given that v0 is a, v1 is b, v2 is c: + // a^2 a*b a*c + // HtH = b*a b^2 b*c + // c*a c*b c^2 + Matrix_3x3 HtH; + + HtH[0] = box[0] * box[0]; + HtH[4] = box[1] * box[1]; + HtH[8] = box[2] * box[2]; + + // Angles near 90 have elements set to 0.0. + // XY (gamma) + if (fabs(box[5] - 90.0) > Constants::SMALL) + HtH[3] = box[0]*box[1]*cos(Constants::DEGRAD*box[5]); + else + HtH[3] = 0.0; + HtH[1] = HtH[3]; + // XZ (beta) + if (fabs(box[4] - 90.0) > Constants::SMALL) + HtH[6] = box[0]*box[2]*cos(Constants::DEGRAD*box[4]); + else + HtH[6] = 0.0; + HtH[2] = HtH[6]; + // YZ (alpha) + if (fabs(box[3] - 90.0) > Constants::SMALL) + HtH[7] = box[1]*box[2]*cos(Constants::DEGRAD*box[3]); + else + HtH[7] = 0.0; + HtH[5] = HtH[7]; + + // Diagonalize HtH + //HtH.Print("HtH"); // DEBUG + Vec3 Evals; + if (HtH.Diagonalize( Evals )) { + mprinterr("Error: Could not diagonalize metric tensor.\n"); + for (int i=0; i<6; i++) shape[i] = 0.0; + return; + } + + if (Evals[0] < Constants::SMALL || + Evals[1] < Constants::SMALL || + Evals[2] < Constants::SMALL) + { + mprinterr("Error: Obtained negative eigenvalues when attempting to" + " diagonalize metric tensor.\n"); + return; + } + //Evals.Print("Cvals"); // DEBUG + //HtH.Print("Cpptraj"); // DEBUG + + double A = sqrt( Evals[0] ); + double B = sqrt( Evals[1] ); + double C = sqrt( Evals[2] ); + + shape[0] = A*HtH[0]*HtH[0] + B*HtH[1]*HtH[1] + C*HtH[2]*HtH[2]; + shape[2] = A*HtH[3]*HtH[3] + B*HtH[4]*HtH[4] + C*HtH[5]*HtH[5]; + shape[5] = A*HtH[6]*HtH[6] + B*HtH[7]*HtH[7] + C*HtH[8]*HtH[8]; + shape[1] = A*HtH[0]*HtH[3] + B*HtH[1]*HtH[4] + C*HtH[2]*HtH[5]; + shape[3] = A*HtH[0]*HtH[6] + B*HtH[1]*HtH[7] + C*HtH[2]*HtH[8]; + shape[4] = A*HtH[3]*HtH[6] + B*HtH[4]*HtH[7] + C*HtH[5]*HtH[8]; +} // ----------------------------------------------------------------------------- // Setup routines diff --git a/src/Box.h b/src/Box.h index 9addfb1746..24a538dc84 100644 --- a/src/Box.h +++ b/src/Box.h @@ -114,6 +114,8 @@ class Box { static void CalcXyzAbgFromUcell(double*, Matrix_3x3 const&); /// Calculate XYZ ABG array from symmetric shape matrix static void CalcXyzAbgFromShape(double*, const double*); + /// Calculate symmetric shape matrix from XYZ ABG array + static void CalcShapeFromXyzAbg(double*, const double*); //static void XyzAbgToUcell(Matrix_3x3&, const double*); From 7e3ec1c07b8bd7737403714eb9cb0b7c4f1a9240 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 09:10:11 -0500 Subject: [PATCH 056/285] Routine to set shape matrix from xyz abg params --- src/Box.cpp | 5 +++++ src/Box.h | 1 + 2 files changed, 6 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 44cde061f4..2348555372 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -466,6 +466,11 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); } +// ----------------------------------------------------------------------------- +void Box::GetSymmetricShapeMatrix(double* shape) const { + CalcShapeFromXyzAbg(shape, box_); +} + /* // Box::SetBetaLengths() void Box::SetBetaLengths(double beta, double xin, double yin, double zin) { diff --git a/src/Box.h b/src/Box.h index 24a538dc84..d7d11218c2 100644 --- a/src/Box.h +++ b/src/Box.h @@ -35,6 +35,7 @@ class Box { void AssignFromXyzAbg(const double*); + void GetSymmetricShapeMatrix(double*) const; //void SetBetaLengths(double,double,double,double); //void SetBox(const double*); //void SetBox(const float*); From 60b1584adab7b72917a54a8dbcea74b9ccffb55d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 09:17:42 -0500 Subject: [PATCH 057/285] Update for changes in Box class --- src/Traj_CharmmDcd.cpp | 90 ++++++------------------------------------ 1 file changed, 11 insertions(+), 79 deletions(-) diff --git a/src/Traj_CharmmDcd.cpp b/src/Traj_CharmmDcd.cpp index a7fe36b7dd..29d474f234 100644 --- a/src/Traj_CharmmDcd.cpp +++ b/src/Traj_CharmmDcd.cpp @@ -425,75 +425,6 @@ int Traj_CharmmDcd::readDcdHeader() { return 0; } -/** Convert unit cell parameters (X, Y, Z, a, b, g) to symmetric shape matrix - * (S11, S12, S22, S13, S23, S33). - */ -static inline void UcellToShape(double* shape, const double* box) -{ - // Calculate metric tensor HtH: - // HtH(i,j) = vi * vj - // where vx are basis vectors i and j. Given that v0 is a, v1 is b, v2 is c: - // a^2 a*b a*c - // HtH = b*a b^2 b*c - // c*a c*b c^2 - Matrix_3x3 HtH; - - HtH[0] = box[0] * box[0]; - HtH[4] = box[1] * box[1]; - HtH[8] = box[2] * box[2]; - - // Angles near 90 have elements set to 0.0. - // XY (gamma) - if (fabs(box[5] - 90.0) > Constants::SMALL) - HtH[3] = box[0]*box[1]*cos(Constants::DEGRAD*box[5]); - else - HtH[3] = 0.0; - HtH[1] = HtH[3]; - // XZ (beta) - if (fabs(box[4] - 90.0) > Constants::SMALL) - HtH[6] = box[0]*box[2]*cos(Constants::DEGRAD*box[4]); - else - HtH[6] = 0.0; - HtH[2] = HtH[6]; - // YZ (alpha) - if (fabs(box[3] - 90.0) > Constants::SMALL) - HtH[7] = box[1]*box[2]*cos(Constants::DEGRAD*box[3]); - else - HtH[7] = 0.0; - HtH[5] = HtH[7]; - - // Diagonalize HtH - //HtH.Print("HtH"); // DEBUG - Vec3 Evals; - if (HtH.Diagonalize( Evals )) { - mprinterr("Error: Could not diagonalize metric tensor.\n"); - for (int i=0; i<6; i++) shape[i] = 0.0; - return; - } - - if (Evals[0] < Constants::SMALL || - Evals[1] < Constants::SMALL || - Evals[2] < Constants::SMALL) - { - mprinterr("Error: Obtained negative eigenvalues when attempting to" - " diagonalize metric tensor.\n"); - return; - } - //Evals.Print("Cvals"); // DEBUG - //HtH.Print("Cpptraj"); // DEBUG - - double A = sqrt( Evals[0] ); - double B = sqrt( Evals[1] ); - double C = sqrt( Evals[2] ); - - shape[0] = A*HtH[0]*HtH[0] + B*HtH[1]*HtH[1] + C*HtH[2]*HtH[2]; - shape[2] = A*HtH[3]*HtH[3] + B*HtH[4]*HtH[4] + C*HtH[5]*HtH[5]; - shape[5] = A*HtH[6]*HtH[6] + B*HtH[7]*HtH[7] + C*HtH[8]*HtH[8]; - shape[1] = A*HtH[0]*HtH[3] + B*HtH[1]*HtH[4] + C*HtH[2]*HtH[5]; - shape[3] = A*HtH[0]*HtH[6] + B*HtH[1]*HtH[7] + C*HtH[2]*HtH[8]; - shape[4] = A*HtH[3]*HtH[6] + B*HtH[4]*HtH[7] + C*HtH[5]*HtH[8]; -} - /** Convert 'cos( angle in radians)' back to degrees. Trap 0 (90 degrees) * for numerical stability. */ @@ -511,7 +442,7 @@ int Traj_CharmmDcd::ReadBox(Box& boxOut) { if (isBigEndian_) endian_swap8(boxtmp,6); if ( ReadBlock(-1) < 0) return 1; if (charmmCellType_ == SHAPE) { - boxOut.SetUcellFromShapeMatrix( boxtmp ); + boxOut.SetupFromShapeMatrix( boxtmp ); //Box::ShapeToUcell(box, boxtmp); /* mprintf("\nDEBUG: Original matrix: %g %g %g %g %g %g\n", @@ -551,6 +482,7 @@ int Traj_CharmmDcd::ReadBox(Box& boxOut) { box[4] = boxtmp[3]; box[5] = boxtmp[1]; } + boxOut.SetupFromXyzAbg( box ); } return 0; } @@ -596,7 +528,7 @@ int Traj_CharmmDcd::readFrame(int set, Frame& frameIn) { seekToFrame( set ); // Load box info if (boxBytes_ != 0) { - if (ReadBox( frameIn.SetBox() )) return 1; + if (ReadBox( frameIn.ModifyBox() )) return 1; } return readXYZ(frameIn.xAddress()); } @@ -606,7 +538,7 @@ int Traj_CharmmDcd::readVelocity(int set, Frame& frameIn) { seekToFrame( set ); // Load box info if (boxBytes_ != 0) { - if (ReadBox( frameIn.SetBox() )) return 1; + if (ReadBox( frameIn.ModifyBox() )) return 1; } return readXYZ(frameIn.vAddress()); } @@ -769,19 +701,19 @@ int Traj_CharmmDcd::writeFrame(int set, Frame const& frameOut) { if (boxBytes_ != 0) { double boxtmp[6]; if (charmmCellType_ == SHAPE) - UcellToShape( boxtmp, frameOut.BoxCrd().boxPtr() ); + frameOut.BoxCrd().GetSymmetricShapeMatrix( boxtmp ); else { /* The format for the 'box' array used in cpptraj is not the same as the * one used for NAMD/CHARMM dcd files. Refer to the reading routine above * for a description of the box info. */ - boxtmp[0] = frameOut.BoxCrd().BoxX(); - boxtmp[2] = frameOut.BoxCrd().BoxY(); - boxtmp[5] = frameOut.BoxCrd().BoxZ(); + boxtmp[0] = frameOut.BoxCrd().Param(Box::X); + boxtmp[2] = frameOut.BoxCrd().Param(Box::Y); + boxtmp[5] = frameOut.BoxCrd().Param(Box::Z); // The angles must be reported in cos(angle) format - boxtmp[1] = cos(frameOut.BoxCrd().Gamma() * Constants::DEGRAD); - boxtmp[3] = cos(frameOut.BoxCrd().Beta() * Constants::DEGRAD); - boxtmp[4] = cos(frameOut.BoxCrd().Alpha() * Constants::DEGRAD); + boxtmp[1] = cos(frameOut.BoxCrd().Param(Box::GAMMA) * Constants::DEGRAD); + boxtmp[3] = cos(frameOut.BoxCrd().Param(Box::BETA ) * Constants::DEGRAD); + boxtmp[4] = cos(frameOut.BoxCrd().Param(Box::ALPHA) * Constants::DEGRAD); } WriteBlock(48); file_.Write(boxtmp, sizeof(double)*6); From 6b8ad2017a53a30d7f40589aa8b4949e45c1d7b7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 09:38:28 -0500 Subject: [PATCH 058/285] Rearrange code, use fabs where needed. --- src/Box.cpp | 92 +++++++++++++++++++++++++++++------------------------ src/Box.h | 2 +- 2 files changed, 51 insertions(+), 43 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 2348555372..a2e6dfc0aa 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -31,7 +31,7 @@ Box::Box(Matrix_3x3 const& ucell) { SetupFromUcell( ucell.Dptr() ); } -// COPY CONSTRUCTOR +/** COPY CONSTRUCTOR */ Box::Box(const Box& rhs) : btype_(rhs.btype_), unitCell_(rhs.unitCell_), @@ -46,7 +46,7 @@ Box::Box(const Box& rhs) : box_[5] = rhs.box_[5]; } -// Assignment +/** Assignment */ Box& Box::operator=(const Box& rhs) { if (&rhs == this) return *this; //debug_ = rhs.debug_; @@ -133,26 +133,27 @@ bool Box::BadTruncOctAngle(double angle) { return (fabs( TRUNCOCTBETA_ - angle ) > TruncOctEps_); } -bool Box::IsAngle(double angle, double tgt) { +/// \return True if 'angle' is approximately equal to 'tgt' +bool Box::IsEq(double angle, double tgt) { return (fabs(tgt - angle) < Constants::SMALL); } /** \return True if cell is aligned along "normal" (i.e. XYZ ABG) reference. */ bool Box::IsNormal() const { - if (unitCell_[1] > 0.0) return false; - if (unitCell_[2] > 0.0) return false; - if (unitCell_[5] > 0.0) return false; + if (fabs(unitCell_[1]) > 0.0) return false; + if (fabs(unitCell_[2]) > 0.0) return false; + if (fabs(unitCell_[5]) > 0.0) return false; return true; } /** \return True if cell is aligned along "normal" and is orthogonal. */ bool Box::IsOrthoNormal() const { - if (unitCell_[7] > 0.0) return false; - if (unitCell_[6] > 0.0) return false; - if (unitCell_[5] > 0.0) return false; - if (unitCell_[3] > 0.0) return false; - if (unitCell_[2] > 0.0) return false; - if (unitCell_[1] > 0.0) return false; + if (fabs(unitCell_[7]) > 0.0) return false; + if (fabs(unitCell_[6]) > 0.0) return false; + if (fabs(unitCell_[5]) > 0.0) return false; + if (fabs(unitCell_[3]) > 0.0) return false; + if (fabs(unitCell_[2]) > 0.0) return false; + if (fabs(unitCell_[1]) > 0.0) return false; return true; } @@ -180,12 +181,13 @@ void Box::SetBoxType() { else if ( IsTruncOct( box_[3] ) && IsTruncOct( box_[4] ) && IsTruncOct( box_[5] ) ) // All 109.47, truncated octahedron btype_ = TRUNCOCT; - else if ( IsAngle(box_[3],60.0) && IsAngle(box_[4],90.0) && IsAngle(box_[5],60.0) ) + else if ( IsEq(box_[3],60.0) && IsEq(box_[4],90.0) && IsEq(box_[5],60.0) ) // 60/90/60, rhombic dodecahedron btype_ = RHOMBIC; else btype_ = NONORTHO; //if (debug_>0) mprintf("\tBox type is %s (beta=%lf)\n",TypeName(), box_[4]); + if (btype_ == TRUNCOCT) { // Check for low-precision truncated octahedron angles. if ( BadTruncOctAngle(box_[3]) || BadTruncOctAngle(box_[4]) || BadTruncOctAngle(box_[5]) ) @@ -210,6 +212,37 @@ void Box::SetBoxType() { } } +// Box::SetNoBox() +/** Remove all box information. */ +void Box::SetNoBox() { + box_[0] = 0; + box_[1] = 0; + box_[2] = 0; + box_[3] = 0; + box_[4] = 0; + box_[5] = 0; + btype_ = NOBOX; + unitCell_.Zero(); + fracCell_.Zero(); + cellVolume_ = 0; +} + +// Box::RecipLengths() +/** \return Vector containing reciprocal lengths from given fractional cell matrix. + * Used primarily by the Ewald and PairList routines. + */ +Vec3 Box::RecipLengths(Matrix_3x3 const& recip) { + return Vec3( 1.0/sqrt(recip[0]*recip[0] + recip[1]*recip[1] + recip[2]*recip[2]), + 1.0/sqrt(recip[3]*recip[3] + recip[4]*recip[4] + recip[5]*recip[5]), + 1.0/sqrt(recip[6]*recip[6] + recip[7]*recip[7] + recip[8]*recip[8]) ); +} + +/** Print box info to STDOUT. */ +void Box::PrintInfo() const { + mprintf("\tBox: '%s' XYZ= { %8.3f %8.3f %8.3f } ABG= { %6.2f %6.2f %6.2f }\n", + BoxNames_[btype_], box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); +} + // ----------------------------------------------------------------------------- // Static calculation routines. @@ -401,6 +434,7 @@ void CalcShapeFromXyzAbg(double* shape, const double* box) // ----------------------------------------------------------------------------- // Setup routines + /** Set unit cell, fractional cell, and XYZ ABG array from shape matrix. */ void Box::SetupFromShapeMatrix(const double* shape) { unitCell_[0] = shape[0]; @@ -451,6 +485,8 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { // ----------------------------------------------------------------------------- // Assign routines + +/** Assign from XYZ ABG array. */ void Box::AssignFromXyzAbg(const double* xyzabg) { // Sanity check if (btype_ == NOBOX) { @@ -467,6 +503,7 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { } // ----------------------------------------------------------------------------- +/** Set 'shape' with values for symmetric shape matrix from XYZ ABG array. */ void Box::GetSymmetricShapeMatrix(double* shape) const { CalcShapeFromXyzAbg(shape, box_); } @@ -542,21 +579,6 @@ void Box::SetTruncOct() { mprintf("Info: Setting box to be perfect truncated octahedron (a=b=g=%g)\n", box_[3]); }*/ -// Box::SetNoBox() -/** Remove all box information. */ -void Box::SetNoBox() { - box_[0] = 0; - box_[1] = 0; - box_[2] = 0; - box_[3] = 0; - box_[4] = 0; - box_[5] = 0; - btype_ = NOBOX; - unitCell_.Zero(); - fracCell_.Zero(); - cellVolume_ = 0; -} - // Box::SetMissingInfo() /** Set this box info from rhs if <= 0. */ /* @@ -625,17 +647,3 @@ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { return volume;*/ } -// Box::RecipLengths() -/** \return Vector containing reciprocal lengths from given fractional cell matrix. - * Used primarily by the Ewald and PairList routines. - */ -Vec3 Box::RecipLengths(Matrix_3x3 const& recip) { - return Vec3( 1.0/sqrt(recip[0]*recip[0] + recip[1]*recip[1] + recip[2]*recip[2]), - 1.0/sqrt(recip[3]*recip[3] + recip[4]*recip[4] + recip[5]*recip[5]), - 1.0/sqrt(recip[6]*recip[6] + recip[7]*recip[7] + recip[8]*recip[8]) ); -} - -void Box::PrintInfo() const { - mprintf("\tBox: '%s' XYZ= { %8.3f %8.3f %8.3f } ABG= { %6.2f %6.2f %6.2f }\n", - BoxNames_[btype_], box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); -} diff --git a/src/Box.h b/src/Box.h index d7d11218c2..3ad1d5a7e5 100644 --- a/src/Box.h +++ b/src/Box.h @@ -101,7 +101,7 @@ class Box { static const char* BoxNames_[]; static inline bool BadTruncOctAngle(double); - static inline bool IsAngle(double,double); + static inline bool IsEq(double,double); void SetBoxType(); From 9ab13a6070fc0b037859be4d7dfe9df4c989002e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 12:59:26 -0500 Subject: [PATCH 059/285] Change to if/else block --- src/Box.cpp | 24 +++++++++++++++--------- 1 file changed, 15 insertions(+), 9 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index a2e6dfc0aa..64a2e535db 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -298,9 +298,10 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, const double* xyzabg) { // Box::CalcUcellFromXyzAbg() void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xyzabg, double scale) { double by, bz; - switch (btype) { - case NOBOX: ucell.Zero(); break; - case ORTHO: + //switch (btype) { + // case NOBOX: ucell.Zero(); break; + // case ORTHO: + if (btype == ORTHO) { ucell[0] = xyzabg[0] * scale; ucell[1] = 0.0; ucell[2] = 0.0; @@ -310,10 +311,11 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xy ucell[6] = 0.0; ucell[7] = 0.0; ucell[8] = xyzabg[2] * scale; - break; - case TRUNCOCT: - case RHOMBIC: - case NONORTHO: + // break; + // case TRUNCOCT: + // case RHOMBIC: + // case NONORTHO: + } else { by = xyzabg[1] * scale; bz = xyzabg[2] * scale; ucell[0] = xyzabg[0] * scale; @@ -325,7 +327,7 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xy ucell[6] = bz*cos(Constants::DEGRAD*xyzabg[4]); ucell[7] = (by*bz*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; ucell[8] = sqrt(bz*bz - ucell[6]*ucell[6] - ucell[7]*ucell[7]); - break; + // break; } } @@ -496,8 +498,12 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { box_[0] = xyzabg[0]; box_[1] = xyzabg[1]; box_[2] = xyzabg[2]; + box_[3] = xyzabg[3]; + box_[4] = xyzabg[4]; + box_[5] = xyzabg[5]; - CalcUcellFromXyzAbg(unitCell_, xyzabg); + //CalcUcellFromXyzAbg(unitCell_, xyzabg); + CalcUcellFromXyzAbg(unitCell_, btype_, box_, 1.0); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); } From 16d8525fe926a0d9693288609c1cc155369bfe62 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 12:59:45 -0500 Subject: [PATCH 060/285] Actually set angles --- src/Traj_AmberCoord.cpp | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index b34069459e..d8a77bcfec 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -117,11 +117,13 @@ int Traj_AmberCoord::readFrame(int set, Frame& frameIn) { if (numBoxCoords_ != 0) { double xyzabg[6]; file_.BufferToDouble(xyzabg, numBoxCoords_); - // NOTE: If box was properly set up no need to do angles - // TODO remove boxAngle? - /*// Set box angles to parmtop default if not read in - if (numBoxCoords_==3) - frameIn.SetBoxAngles( boxAngle_ );*/ + // Set box angles to parmtop default if not read in + if (numBoxCoords_==3) { + //frameIn.SetBoxAngles( boxAngle_ ); + xyzabg[Box::ALPHA] = boxAngle_[0]; + xyzabg[Box::BETA] = boxAngle_[1]; + xyzabg[Box::GAMMA] = boxAngle_[2]; + } frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); } return 0; From 99e9e7adaabb06d177ebd5f67e25b05f92f5f812 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:14:50 -0500 Subject: [PATCH 061/285] Use HasBox instead of Type and NOBOX --- src/Action.cpp | 2 +- src/Action_AreaPerMol.cpp | 2 +- src/Action_Center.cpp | 2 +- src/Action_Channel.cpp | 2 +- src/Action_FixImagedBonds.cpp | 2 +- src/Box.h | 1 + 6 files changed, 6 insertions(+), 5 deletions(-) diff --git a/src/Action.cpp b/src/Action.cpp index 1e9cac9219..e192c63caf 100644 --- a/src/Action.cpp +++ b/src/Action.cpp @@ -2,7 +2,7 @@ #include "CpptrajStdio.h" void Action::CheckImageRotationWarning(ActionSetup const& setup, const char* desc) { - if (setup.CoordInfo().TrajBox().Type() != Box::NOBOX) { + if (setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: Coordinates are being rotated and box coordinates are present.\n" "Warning: Unit cell vectors are NOT rotated; imaging will not be possible\n" "Warning: after %s is performed.\n", desc); diff --git a/src/Action_AreaPerMol.cpp b/src/Action_AreaPerMol.cpp index f78e67362a..9303abfb18 100644 --- a/src/Action_AreaPerMol.cpp +++ b/src/Action_AreaPerMol.cpp @@ -58,7 +58,7 @@ Action::RetType Action_AreaPerMol::Init(ArgList& actionArgs, ActionInit& init, i */ Action::RetType Action_AreaPerMol::Setup(ActionSetup& setup) { // Needs box info - if (setup.CoordInfo().TrajBox().Type() == Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: No box information for '%s', cannot calculate area.\n", setup.Top().c_str()); return Action::SKIP; diff --git a/src/Action_Center.cpp b/src/Action_Center.cpp index 7c3a97c2ee..a54cf34852 100644 --- a/src/Action_Center.cpp +++ b/src/Action_Center.cpp @@ -86,7 +86,7 @@ Action::RetType Action_Center::Setup(ActionSetup& setup) { return Action::SKIP; } - if (centerMode_ == BOXCTR && setup.CoordInfo().TrajBox().Type()==Box::NOBOX) { + if (centerMode_ == BOXCTR && !setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: Box center specified but no box information.\n"); return Action::SKIP; } diff --git a/src/Action_Channel.cpp b/src/Action_Channel.cpp index 82b3cca287..f83dbbe666 100644 --- a/src/Action_Channel.cpp +++ b/src/Action_Channel.cpp @@ -52,7 +52,7 @@ Action::RetType Action_Channel::Setup(ActionSetup& setup) { if (grid_->Size() == 0) { DataSet_3D& GRID = static_cast( *grid_ ); Box const& box = setup.CoordInfo().TrajBox(); - if (box.Type() == Box::NOBOX) { + if (!box.HasBox()) { mprinterr("Error: No box information to set up grid.\n"); return Action::ERR; } else if (box.Type() == Box::ORTHO) { diff --git a/src/Action_FixImagedBonds.cpp b/src/Action_FixImagedBonds.cpp index f95145c06b..97a7caeeca 100644 --- a/src/Action_FixImagedBonds.cpp +++ b/src/Action_FixImagedBonds.cpp @@ -25,7 +25,7 @@ Action::RetType Action_FixImagedBonds::Init(ArgList& actionArgs, ActionInit& ini Action::RetType Action_FixImagedBonds::Setup(ActionSetup& setup) { // Need box info - if (setup.CoordInfo().TrajBox().Type()==Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: Topology '%s' does not contain box information; required for imaging.\n", setup.Top().c_str()); return Action::SKIP; diff --git a/src/Box.h b/src/Box.h index 3ad1d5a7e5..57eb384943 100644 --- a/src/Box.h +++ b/src/Box.h @@ -61,6 +61,7 @@ class Box { BoxType Type() const { return btype_; } /// \return Specified XYZ ABG parameter double Param(ParamType p) const { return box_[p]; } + /// \return True if box info present bool HasBox() const { return (btype_ != NOBOX); } Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } From c5998a17d10593567f455e490f11590bf4fc507a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:18:28 -0500 Subject: [PATCH 062/285] More using HasBox --- src/Action_GIST.cpp | 2 +- src/Action_Image.cpp | 2 +- src/Action_LIE.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 4f3745b73b..b080b5f7dc 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -356,7 +356,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { gist_setup_.Start(); CurrentParm_ = setup.TopAddress(); // We need box info - if (setup.CoordInfo().TrajBox().Type() == Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprinterr("Error: Must have explicit solvent with periodic boundaries!"); return Action::ERR; } diff --git a/src/Action_Image.cpp b/src/Action_Image.cpp index 12358b43b0..1d248fe1a6 100644 --- a/src/Action_Image.cpp +++ b/src/Action_Image.cpp @@ -106,7 +106,7 @@ Action::RetType Action_Image::Init(ArgList& actionArgs, ActionInit& init, int de */ Action::RetType Action_Image::Setup(ActionSetup& setup) { // Check box type - if (setup.CoordInfo().TrajBox().Type() == Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: Topology %s does not contain box information.\n", setup.Top().c_str()); return Action::SKIP; diff --git a/src/Action_LIE.cpp b/src/Action_LIE.cpp index 019dd4e6c0..2f70812323 100644 --- a/src/Action_LIE.cpp +++ b/src/Action_LIE.cpp @@ -103,7 +103,7 @@ Action::RetType Action_LIE::Setup(ActionSetup& setup) { mprintf("\tLIE: %i Ligand Atoms, %i Surrounding Atoms\n", Mask1_.Nselected(), Mask2_.Nselected()); - if (setup.CoordInfo().TrajBox().Type() == Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprinterr("Error: LIE: Must have explicit solvent system with box info\n"); return Action::ERR; } From 5b5b5fdcf0f828dfd621b92cdf8102afd609c203 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:22:57 -0500 Subject: [PATCH 063/285] Use HasBox --- src/Action_Radial.cpp | 2 +- src/Action_STFC_Diffusion.cpp | 2 +- src/Action_Spam.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Action_Radial.cpp b/src/Action_Radial.cpp index decdafa27b..6cd598ea97 100644 --- a/src/Action_Radial.cpp +++ b/src/Action_Radial.cpp @@ -394,7 +394,7 @@ Action::RetType Action_Radial::Setup(ActionSetup& setup) { } // Check volume information - if (useVolume_ && setup.CoordInfo().TrajBox().Type()==Box::NOBOX) { + if (useVolume_ && !setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: 'volume' specified but no box information for %s, skipping.\n", setup.Top().c_str()); return Action::SKIP; diff --git a/src/Action_STFC_Diffusion.cpp b/src/Action_STFC_Diffusion.cpp index 54ab3309c4..372889dcda 100644 --- a/src/Action_STFC_Diffusion.cpp +++ b/src/Action_STFC_Diffusion.cpp @@ -183,7 +183,7 @@ Action::RetType Action_STFC_Diffusion::Setup(ActionSetup& setup) { } // Check for box - if ( setup.CoordInfo().TrajBox().Type()!=Box::NOBOX ) + if ( setup.CoordInfo().TrajBox().HasBox() ) hasBox_ = true; else hasBox_ = false; diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 26c87dc4c0..3a7ebe2578 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -267,7 +267,7 @@ Action::RetType Action_Spam::Init(ArgList& actionArgs, ActionInit& init, int deb Action::RetType Action_Spam::Setup(ActionSetup& setup) { // We need box info Box const& currentBox = setup.CoordInfo().TrajBox(); - if (currentBox.Type() == Box::NOBOX) { + if (!currentBox.HasBox()) { mprinterr("Error: SPAM: Must have explicit solvent with periodic boundaries!\n"); return Action::ERR; } From 76339be055f2f8aebc21a200d1a33fe1c078f2ef Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:25:14 -0500 Subject: [PATCH 064/285] More use of HasBox --- src/Action_Unwrap.cpp | 2 +- src/Action_Vector.cpp | 2 +- src/BondSearch.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Action_Unwrap.cpp b/src/Action_Unwrap.cpp index d0c626242f..d16492c409 100644 --- a/src/Action_Unwrap.cpp +++ b/src/Action_Unwrap.cpp @@ -90,7 +90,7 @@ Action::RetType Action_Unwrap::Setup(ActionSetup& setup) { } } // Check box type - if (setup.CoordInfo().TrajBox().Type()==Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprintf("Error: unwrap: Parm %s does not contain box information.\n", setup.Top().c_str()); return Action::ERR; diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 098f5cc75e..253389270b 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -198,7 +198,7 @@ Action::RetType Action_Vector::Init(ArgList& actionArgs, ActionInit& init, int d Action::RetType Action_Vector::Setup(ActionSetup& setup) { if (needBoxInfo_) { // Check for box info - if (setup.CoordInfo().TrajBox().Type() == Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprinterr("Error: vector box: No box information.\n", setup.Top().c_str()); return Action::ERR; diff --git a/src/BondSearch.cpp b/src/BondSearch.cpp index a8480f6340..f26cc1a85e 100644 --- a/src/BondSearch.cpp +++ b/src/BondSearch.cpp @@ -361,7 +361,7 @@ int BondSearch_PL( Topology& top, Frame const& frameIn, double offset, int debug # endif // Pair list setup requires a box. Will need to create one if not present. Box box = frameIn.BoxCrd(); - if (box.Type() == Box::NOBOX) + if (!box.HasBox()) box = CreateBoundingBox(frameIn); box.PrintInfo(); From e67f6b938e05eabe0aea84748a324560f44f4882 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:30:01 -0500 Subject: [PATCH 065/285] More HasBox --- src/Exec_CombineCoords.cpp | 2 +- src/GridAction.cpp | 2 +- src/Parm_Amber.cpp | 2 +- src/Traj_AmberCoord.cpp | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/Exec_CombineCoords.cpp b/src/Exec_CombineCoords.cpp index 30f79a76e2..cdf95dd90e 100644 --- a/src/Exec_CombineCoords.cpp +++ b/src/Exec_CombineCoords.cpp @@ -107,7 +107,7 @@ Exec::RetType Exec_CombineCoords::Execute(CpptrajState& State, ArgList& argIn) { output += input.size(); } // Box info - if (combinedBox.Type() != Box::NOBOX) { + if (combinedBox.HasBox()) { // Use angles from first coords set. double cBox[6]; for (int i = 0; i < 6; i++) diff --git a/src/GridAction.cpp b/src/GridAction.cpp index 670a4858ed..f33870929b 100644 --- a/src/GridAction.cpp +++ b/src/GridAction.cpp @@ -41,7 +41,7 @@ DataSet_GridFlt* GridAction::GridInit(const char* callingRoutine, ArgList& argIn mprinterr("Error: Reference '%s' not found.\n", refname.c_str()); return 0; } - if (REF->CoordsInfo().TrajBox().Type() == Box::NOBOX) { + if (!(REF->CoordsInfo().TrajBox().HasBox())) { mprinterr("Error: Reference '%s' does not have box information.\n", refname.c_str()); return 0; } diff --git a/src/Parm_Amber.cpp b/src/Parm_Amber.cpp index 9d7d539b76..44ad23133c 100644 --- a/src/Parm_Amber.cpp +++ b/src/Parm_Amber.cpp @@ -271,7 +271,7 @@ int Parm_Amber::ReadParm(FileName const& fname, Topology& TopIn ) { } // Check box info if (values_[IFBOX] > 0) { - if (parmbox_.Type() == Box::NOBOX) { + if (!parmbox_.HasBox()) { if (ptype_ != CHAMBER) mprintf("Warning: Prmtop missing Box information.\n"); // Check for IFBOX/BoxType mismatch if (values_[IFBOX]==2 && parmbox_.Type() != Box::TRUNCOCT) { diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index d8a77bcfec..cead8a9d77 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -221,7 +221,7 @@ int Traj_AmberCoord::setupTrajin(FileName const& fname, Topology* trajParm) numBoxCoords_ = 0; } else if (numBoxCoords_ == 3) { // Box lengths only, ortho. or truncated oct. Use default parm angles. - if (trajParm->ParmBox().Type() == Box::NOBOX) + if (!trajParm->ParmBox().HasBox()) mprintf("Warning: Trajectory only contains box lengths and topology has no box info.\n" "Warning: To set box angles for topology use the 'parmbox' command.\n"); box[3] = boxAngle_[0] = trajParm->ParmBox().Param(Box::ALPHA); From f367381331d10d7cf53a3ca77a17eb8cb604d6c3 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:31:57 -0500 Subject: [PATCH 066/285] Use HasBox --- src/Traj_Gro.cpp | 4 ++-- src/Traj_PDBfile.cpp | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Traj_Gro.cpp b/src/Traj_Gro.cpp index cabebf84f6..064bbfb709 100644 --- a/src/Traj_Gro.cpp +++ b/src/Traj_Gro.cpp @@ -156,7 +156,7 @@ int Traj_Gro::setupTrajin(FileName const& fnameIn, Topology* trajParm) // are more frames. bool hasMultipleFrames = false; if (ptr != 0) { - if (groBox.Type() == Box::NOBOX) // Assume another title read. + if (!groBox.HasBox()) // Assume another title read. hasMultipleFrames = true; else { ptr = file_.Line(); // Read line after box info @@ -166,7 +166,7 @@ int Traj_Gro::setupTrajin(FileName const& fnameIn, Topology* trajParm) } // Set up some info for performing blank reads. linesToRead_ = natom_; - if (groBox.Type() != Box::NOBOX) + if (groBox.HasBox()) linesToRead_ += 1; int nframes = 1; if (hasMultipleFrames) { diff --git a/src/Traj_PDBfile.cpp b/src/Traj_PDBfile.cpp index 2dff2d61aa..33f27e6f94 100644 --- a/src/Traj_PDBfile.cpp +++ b/src/Traj_PDBfile.cpp @@ -726,7 +726,7 @@ int Traj_PDBfile::setupTrajout(FileName const& fname, Topology* trajParm, if ( file_.OpenFile() ) return 1; if (!Title().empty()) file_.WriteTITLE( Title() ); } - write_cryst1_ = (CoordInfo().TrajBox().Type() != Box::NOBOX); + write_cryst1_ = (CoordInfo().TrajBox().HasBox()); if (write_cryst1_) { if (pdbWriteMode_==MODEL) mprintf("Warning: For PDB with MODEL, box coords for first frame only will be written to CRYST1.\n"); From 24cb1633c236db78f94107513c7c2850021fc5aa Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 14:47:30 -0500 Subject: [PATCH 067/285] Add symmetric matrix assign routine; not used yet. --- src/Box.cpp | 20 +++++++++++++++++++- src/Box.h | 2 ++ 2 files changed, 21 insertions(+), 1 deletion(-) diff --git a/src/Box.cpp b/src/Box.cpp index 64a2e535db..fe8f1ac652 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -508,6 +508,25 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); } +/** Assign from symmetric shape matrix. */ +void Box::AssignFromShapeMatrix(const double* shape) { + unitCell_[0] = shape[0]; + unitCell_[1] = shape[1]; + unitCell_[2] = shape[3]; + + unitCell_[3] = shape[1]; + unitCell_[4] = shape[2]; + unitCell_[5] = shape[4]; + + unitCell_[6] = shape[3]; + unitCell_[7] = shape[4]; + unitCell_[8] = shape[5]; + + CalcXyzAbgFromShape(box_, shape); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +} + // ----------------------------------------------------------------------------- /** Set 'shape' with values for symmetric shape matrix from XYZ ABG array. */ void Box::GetSymmetricShapeMatrix(double* shape) const { @@ -652,4 +671,3 @@ double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { return volume;*/ } - diff --git a/src/Box.h b/src/Box.h index 57eb384943..b6211111f7 100644 --- a/src/Box.h +++ b/src/Box.h @@ -35,6 +35,8 @@ class Box { void AssignFromXyzAbg(const double*); + void AssignFromShapeMatrix(const double*); + void GetSymmetricShapeMatrix(double*) const; //void SetBetaLengths(double,double,double,double); //void SetBox(const double*); From 35d96174ede9f1003398e1fe921a4b51340a3b72 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 15:13:09 -0500 Subject: [PATCH 068/285] Fix sync for DatASet_Coords_CRD --- src/CompactFrameArray.h | 5 +++++ src/DataSet_Coords_CRD.cpp | 16 +++++++++------- 2 files changed, 14 insertions(+), 7 deletions(-) diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index e89ef9a760..d979c82fe8 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -26,6 +26,11 @@ class CompactFrameArray { /// \return Const interator to beginning of specified frame const_iterator frameBegin(unsigned int idx) const { return compactFrames_.begin() + (idx * offsets_.back()); } + /// \return Pointer to beginning of specified frame + float* FramePtr(unsigned int idx) { return (&compactFrames_[0]) + (idx * offsets_.back()); } + /// \return Const pointer to beginning of specified frame + const float* FramePtr(unsigned int idx) const { return (&compactFrames_[0]) + (idx * offsets_.back()); } + /// \return Frame size in bytes based on coordinate info and # atoms static unsigned int EstimateFrameSizeInBytes(CoordinateInfo const&, unsigned int); diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 698bb869e9..586f9dc117 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -140,16 +140,18 @@ int DataSet_Coords_CRD::Sync(size_t total, std::vector const& rank_frames, if (commIn.Size()==1) return 0; if (commIn.Master()) { // Resize for total number of frames. - coords_.resize( total, std::vector( numCrd_+numBoxCrd_ ) ); - int cidx = rank_frames[0]; // Index on master + frames_.Resize( total ); + int cidx = rank_frames[0]; // Frame Index on master // Receive data from each rank for (int rank = 1; rank < commIn.Size(); rank++) { - for (int ridx = 0; ridx != rank_frames[rank]; ridx++, cidx++) - commIn.SendMaster( &(coords_[cidx][0]), numCrd_+numBoxCrd_, rank, MPI_FLOAT ); + commIn.SendMaster( frames_.FramePtr(cidx), rank_frames[rank]*frames_.FrameSize(), + rank, MPI_FLOAT ); + cidx += rank_frames[rank]; } - } else // Send data to master - for (unsigned int ridx = 0; ridx != coords_.size(); ++ridx) - commIn.SendMaster( &(coords_[ridx][0]), numCrd_+numBoxCrd_, commIn.Rank(), MPI_FLOAT ); + } else {// Send data to master + commIn.SendMaster( frames_.FramePtr(0), rank_frames[commIn.Rank()], + commIn.Rank(), MPI_FLOAT ); + } return 0; } #endif From 45857c99a3c67476e4b1a710325d4558958e66cd Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 15:29:34 -0500 Subject: [PATCH 069/285] Add send and receive --- src/Matrix_3x3.cpp | 10 ++++++++++ src/Matrix_3x3.h | 2 ++ 2 files changed, 12 insertions(+) diff --git a/src/Matrix_3x3.cpp b/src/Matrix_3x3.cpp index e01a2d80aa..7c156b52cf 100644 --- a/src/Matrix_3x3.cpp +++ b/src/Matrix_3x3.cpp @@ -521,4 +521,14 @@ Vec3 Matrix_3x3::AxisOfRotation(double theta) { void Matrix_3x3::SyncMatrix(Parallel::Comm const& commIn) { commIn.MasterBcast( M_, 9, MPI_DOUBLE ); } + +int Matrix_3x3::SendMatrix(int recvrank, Parallel::Comm const& commIn) { + commIn.Send( M_, 9, MPI_DOUBLE, recvrank, 1900 ); + return 0; +} + +int Matrix_3x3::RecvMatrix(int sendrank, Parallel::Comm const& commIn) { + commIn.Recv( M_, 9, MPI_DOUBLE, sendrank, 1900 ); + return 0; +} #endif diff --git a/src/Matrix_3x3.h b/src/Matrix_3x3.h index f91ea43a58..71ef47d90c 100644 --- a/src/Matrix_3x3.h +++ b/src/Matrix_3x3.h @@ -90,6 +90,8 @@ class Matrix_3x3 { double* Dptr() { return M_; } # ifdef MPI void SyncMatrix(Parallel::Comm const&); + int SendMatrix(int, Parallel::Comm const&); + int RecvMatrix(int, Parallel::Comm const&); # endif private: double M_[9]; From f9d007aae9b04392e99ccccb6fb00873a35efff9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 15:31:45 -0500 Subject: [PATCH 070/285] Add send and recieve for Box --- src/Box.cpp | 18 ++++++++++++++++++ src/Box.h | 2 ++ 2 files changed, 20 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index fe8f1ac652..f1a9680902 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -102,6 +102,24 @@ int Box::SyncBox(Parallel::Comm const& commIn) { commIn.MasterBcast( &cellVolume_, 1, MPI_DOUBLE ); return 0; } + +int Box::SendBox(int recvrank, Parallel::Comm const& commIn) { + commIn.Send( &btype_, 1, MPI_INT, recvrank, 1800 ); + commIn.Send( box_, 6, MPI_DOUBLE, recvrank, 1801 ); + unitCell_.SendMatrix(recvrank, commIn); + fracCell_.SendMatrix(recvrank, commIn); + commIn.Send( &cellVolume_, 1, MPI_DOUBLE, recvrank, 1802 ); + return 0; +} + +int Box::RecvBox(int sendrank, Parallel::Comm const& commIn) { + commIn.Recv( &btype_, 1, MPI_INT, sendrank, 1800 ); + commIn.Recv( box_, 6, MPI_DOUBLE, sendrank, 1801 ); + unitCell_.RecvMatrix(sendrank, commIn); + fracCell_.RecvMatrix(sendrank, commIn); + commIn.Recv( &cellVolume_, 1, MPI_DOUBLE, sendrank, 1802 ); + return 0; +} #endif // ----------------------------------------------------------------------------- diff --git a/src/Box.h b/src/Box.h index b6211111f7..531c399a6d 100644 --- a/src/Box.h +++ b/src/Box.h @@ -23,6 +23,8 @@ class Box { void swap(Box&); # ifdef MPI int SyncBox(Parallel::Comm const&); + int SendBox(int, Parallel::Comm const&); + int RecvBox(int, Parallel::Comm const&); # endif /// Remove all box information void SetNoBox(); From a569b8a668350ad33f8d0cbd011b4191f319b4ab Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 1 Dec 2020 15:36:23 -0500 Subject: [PATCH 071/285] Use new box MPI routines, update Send/Recv codes --- src/Frame.cpp | 4 ++-- src/Parallel.h | 5 ++++- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/Frame.cpp b/src/Frame.cpp index c1e2212168..e54972fa85 100644 --- a/src/Frame.cpp +++ b/src/Frame.cpp @@ -1445,7 +1445,7 @@ int Frame::SendFrame(int recvrank, Parallel::Comm const& commIn) { commIn.Send( V_, ncoord_, MPI_DOUBLE, recvrank, 1215 ); if (F_ != 0) commIn.Send( F_, ncoord_, MPI_DOUBLE, recvrank, 1218 ); - commIn.Send( box_.boxPtr(), 6, MPI_DOUBLE, recvrank, 1213 ); + box_.SendBox(recvrank, commIn); commIn.Send( &T_, 1, MPI_DOUBLE, recvrank, 1214 ); commIn.Send( &pH_, 1, MPI_DOUBLE, recvrank, 1219 ); commIn.Send( &redox_, 1, MPI_DOUBLE, recvrank, 1220 ); @@ -1465,7 +1465,7 @@ int Frame::RecvFrame(int sendrank, Parallel::Comm const& commIn) { commIn.Recv( V_, ncoord_, MPI_DOUBLE, sendrank, 1215 ); if (F_ != 0) commIn.Recv( F_, ncoord_, MPI_DOUBLE, sendrank, 1218 ); - commIn.Recv( box_.boxPtr(), 6, MPI_DOUBLE, sendrank, 1213 ); + box_.RecvBox(sendrank, commIn); commIn.Recv( &T_, 1, MPI_DOUBLE, sendrank, 1214 ); commIn.Recv( &pH_, 1, MPI_DOUBLE, sendrank, 1219 ); commIn.Recv( &redox_, 1, MPI_DOUBLE, sendrank, 1220 ); diff --git a/src/Parallel.h b/src/Parallel.h index 81cf0624f1..532315c0f9 100644 --- a/src/Parallel.h +++ b/src/Parallel.h @@ -19,7 +19,6 @@ * necessary. * Send/Receive Tags: All Comm Send()/Recv() tags should be noted here in order. * 1212 : Frame::X_ - * 1213 : Frame::box_ * 1214 : Frame::T_ * 1215 : Frame::V_ * 1216 : Frame::remd_indices_ @@ -37,6 +36,10 @@ * 1600+X: Ensemble sort * 1700 : DataSet_MatrixFlt size * 1701 : DataSet_MatrixFlt buffer + * 1800 : Box::btype_ + * 1801 : Box::box_ + * 1802 : Box::cellVolume_ + * 1900 : Matrix_3x3::M_ */ class Parallel { public: From 79df0d53fc0bf4fce476d0fafab6b89be51709d5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 16 Dec 2020 11:59:34 -0500 Subject: [PATCH 072/285] Amber formats use new routines --- src/Traj_AmberNetcdf.cpp | 10 ++++++---- src/Traj_AmberRestart.cpp | 8 ++++---- src/Traj_AmberRestartNC.cpp | 10 ++++++---- 3 files changed, 16 insertions(+), 12 deletions(-) diff --git a/src/Traj_AmberNetcdf.cpp b/src/Traj_AmberNetcdf.cpp index 9f65b1b384..707acc5320 100644 --- a/src/Traj_AmberNetcdf.cpp +++ b/src/Traj_AmberNetcdf.cpp @@ -261,18 +261,20 @@ int Traj_AmberNetcdf::readFrame(int set, Frame& frameIn) { // Read box info if (cellLengthVID_ != -1) { + double xyzabg[6]; count_[1] = 3; count_[2] = 0; - if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, frameIn.bAddress()))) + if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, xyzabg))) { mprinterr("Error: Getting cell lengths for frame %i.\n", set+1); return 1; } - if (NC::CheckErr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, frameIn.bAddress()+3))) + if (NC::CheckErr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, xyzabg+3))) { mprinterr("Error: Getting cell angles for frame %i.\n", set+1); return 1; } + frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); } return 0; @@ -361,13 +363,13 @@ int Traj_AmberNetcdf::writeFrame(int set, Frame const& frameOut) { count_[1] = 3; count_[2] = 0; if (NC::CheckErr(nc_put_vara_double(ncid_, cellLengthVID_, start_, count_, - frameOut.bAddress())) ) + frameOut.BoxCrd().XyzPtr())) ) { mprinterr("Error: Writing cell lengths frame %i.\n", set+1); return 1; } if (NC::CheckErr(nc_put_vara_double(ncid_, cellAngleVID_, start_, count_, - frameOut.bAddress()+3)) ) + frameOut.BoxCrd().XyzPtr()+3)) ) { mprinterr("Error: Writing cell angles frame %i.\n", set+1); return 1; diff --git a/src/Traj_AmberRestart.cpp b/src/Traj_AmberRestart.cpp index db13815d51..beb933fed9 100644 --- a/src/Traj_AmberRestart.cpp +++ b/src/Traj_AmberRestart.cpp @@ -157,7 +157,7 @@ int Traj_AmberRestart::getBoxAngles(std::string const& boxline, Box& trajBox) { trajBox.SetNoBox(); numBoxCoords_ = 0; } else if (numBoxCoords_==6) { - trajBox.SetBox(box); + trajBox.SetupFromXyzAbg(box); } else { mprinterr("Error: Expected 6 box coords in restart box coord line, got %i.\n", numBoxCoords_); @@ -315,8 +315,8 @@ int Traj_AmberRestart::readFrame(int set, Frame& frameIn) { } } // Get box from buffer if present - if (numBoxCoords_!=0) - std::copy(boxInfo_.boxPtr(), boxInfo_.boxPtr()+6, frameIn.bAddress()); + if (numBoxCoords_!=0) + frameIn.SetBox( boxInfo_ ); return 0; } @@ -364,7 +364,7 @@ int Traj_AmberRestart::writeFrame(int set, Frame const& frameOut) { file_.DoubleToBuffer(frameOut.vAddress(), natom3_, "%12.7f"); // Write box to buffer if (numBoxCoords_!=0) - file_.DoubleToBuffer(frameOut.bAddress(), numBoxCoords_, "%12.7f"); + file_.DoubleToBuffer(frameOut.BoxCrd().XyzPtr(), numBoxCoords_, "%12.7f"); if (file_.WriteFrame()) return 1; diff --git a/src/Traj_AmberRestartNC.cpp b/src/Traj_AmberRestartNC.cpp index 5fc3c6b6be..24f486a486 100644 --- a/src/Traj_AmberRestartNC.cpp +++ b/src/Traj_AmberRestartNC.cpp @@ -193,18 +193,20 @@ int Traj_AmberRestartNC::readFrame(int set, Frame& frameIn) { // Read box info if (cellLengthVID_ != -1) { + double xyzabg[6]; count_[0] = 3; count_[1] = 0; - if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, frameIn.bAddress()))) + if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, xyzabg))) { mprinterr("Error: Getting cell lengths, frame %i.\n", set+1); return 1; } - if (NC::CheckErr(nc_get_vara_double(ncid_,cellAngleVID_,start_,count_,frameIn.bAddress()+3))) + if (NC::CheckErr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, xyzabg+3))) { mprinterr("Error: Getting cell angles, frame %i.\n", set+1); return 1; } + frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); } return 0; @@ -290,12 +292,12 @@ int Traj_AmberRestartNC::writeFrame(int set, Frame const& frameOut) { if (cellLengthVID_ != -1) { count_[0] = 3; count_[1] = 0; - if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frameOut.bAddress()))) + if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frameOut.BoxCrd().XyzPtr()))) { mprinterr("Error: Writing cell lengths, frame %i.\n", set+1); return 1; } - if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frameOut.bAddress()+3))) + if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frameOut.BoxCrd().XyzPtr()+3))) { mprinterr("Error: Writing cell angles, frame %i.\n", set+1); return 1; From ed91620ad4f8cb10b734c6dae5467f5c59426984 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 16 Dec 2020 12:10:28 -0500 Subject: [PATCH 073/285] Add setup that accepts individual params instead of an array --- src/Box.cpp | 15 +++++++++++++++ src/Box.h | 2 ++ 2 files changed, 17 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index f1a9680902..a1edb45c8a 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -486,6 +486,21 @@ void Box::SetupFromUcell(const double* ucell) { SetBoxType(); } +/** Set unit cell and fractional cell from XYZ ABG parameters. */ +void Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { + box_[0] = bx; + box_[1] = by; + box_[2] = bz; + box_[3] = ba; + box_[4] = bb; + box_[5] = bg; + + CalcUcellFromXyzAbg(unitCell_, box_); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + + SetBoxType(); +} /** Set unit cell and fractional cell from XYZ ABG array. */ void Box::SetupFromXyzAbg(const double* xyzabg) { diff --git a/src/Box.h b/src/Box.h index 531c399a6d..4aa5daec8b 100644 --- a/src/Box.h +++ b/src/Box.h @@ -33,6 +33,8 @@ class Box { void SetupFromUcell(const double*); + void SetupFromXyzAbg(double,double,double,double,double,double); + void SetupFromXyzAbg(const double*); void AssignFromXyzAbg(const double*); From 2c17b298d7eedf6b56cfa08b42bfd01f5c769ce9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 16 Dec 2020 12:13:01 -0500 Subject: [PATCH 074/285] Make assign routine that accepts parameters --- src/Box.cpp | 14 ++++++++++++++ src/Box.h | 2 ++ 2 files changed, 16 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index a1edb45c8a..ad00fc59a6 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -521,6 +521,20 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { // ----------------------------------------------------------------------------- // Assign routines +/** Assign from XYZ ABG parameters. */ +void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { + box_[0] = bx; + box_[1] = by; + box_[2] = bz; + box_[3] = ba; + box_[4] = bb; + box_[5] = bg; + + CalcUcellFromXyzAbg(unitCell_, box_); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +} + /** Assign from XYZ ABG array. */ void Box::AssignFromXyzAbg(const double* xyzabg) { // Sanity check diff --git a/src/Box.h b/src/Box.h index 4aa5daec8b..c01fbaca00 100644 --- a/src/Box.h +++ b/src/Box.h @@ -37,6 +37,8 @@ class Box { void SetupFromXyzAbg(const double*); + void AssignFromXyzAbg(double,double,double,double,double,double); + void AssignFromXyzAbg(const double*); void AssignFromShapeMatrix(const double*); From 2a97bb7c5fb278db9874a2886576d962eadeb640 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 14:28:36 -0500 Subject: [PATCH 075/285] Add AssignFromUcell --- src/Box.cpp | 10 ++++++++++ src/Box.h | 2 ++ 2 files changed, 12 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index ad00fc59a6..48b18cb2bc 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -486,6 +486,7 @@ void Box::SetupFromUcell(const double* ucell) { SetBoxType(); } + /** Set unit cell and fractional cell from XYZ ABG parameters. */ void Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { box_[0] = bx; @@ -521,6 +522,15 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { // ----------------------------------------------------------------------------- // Assign routines +/** Assign Xyz Abg array and frac cell from unit cell. */ +void Box::AssignFromUcell(const double* ucell) { + std::copy(ucell, ucell+9, unitCell_.Dptr()); + + CalcXyzAbgFromUcell(box_, unitCell_); + + cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +} + /** Assign from XYZ ABG parameters. */ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { box_[0] = bx; diff --git a/src/Box.h b/src/Box.h index c01fbaca00..a789c32523 100644 --- a/src/Box.h +++ b/src/Box.h @@ -37,6 +37,8 @@ class Box { void SetupFromXyzAbg(const double*); + void AssignFromUcell(const double*); + void AssignFromXyzAbg(double,double,double,double,double,double); void AssignFromXyzAbg(const double*); From ca6663405a31b326c171e33e66cb913fe93157aa Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 14:30:25 -0500 Subject: [PATCH 076/285] Update more routines for new box --- src/Traj_CIF.cpp | 4 ++-- src/Traj_CharmmRestart.cpp | 8 +++----- src/Traj_DTR.cpp | 8 ++++---- src/Traj_GmxDump.cpp | 14 ++++++++++---- src/Traj_GmxTrX.cpp | 29 +++++++++++++++++++---------- 5 files changed, 38 insertions(+), 25 deletions(-) diff --git a/src/Traj_CIF.cpp b/src/Traj_CIF.cpp index f3035358d1..2492636250 100644 --- a/src/Traj_CIF.cpp +++ b/src/Traj_CIF.cpp @@ -80,7 +80,7 @@ int Traj_CIF::setupTrajin(FileName const& fname, Topology* trajParm) cif_box[5] = convertToDouble( cellblock.Data("angle_gamma") ); mprintf("\tRead cell info from CIF: a=%g b=%g c=%g alpha=%g beta=%g gamma=%g\n", cif_box[0], cif_box[1], cif_box[2], cif_box[3], cif_box[4], cif_box[5]); - boxInfo_.SetBox( cif_box); + boxInfo_.SetupFromXyzAbg( cif_box); } // Set traj info - No velocity, temperature, time. SetCoordInfo( CoordinateInfo( boxInfo_, false, false, false ) ); @@ -105,7 +105,7 @@ int Traj_CIF::readFrame(int set, Frame& frameIn) { *(Xptr++) = convertToDouble( (*line)[Cartn_y_col_] ); *(Xptr++) = convertToDouble( (*line)[Cartn_z_col_] ); } - std::copy( boxInfo_.boxPtr(), boxInfo_.boxPtr() + 6, frameIn.bAddress() ); + frameIn.SetBox( boxInfo_ ); return 0; } diff --git a/src/Traj_CharmmRestart.cpp b/src/Traj_CharmmRestart.cpp index a14ad9a3f2..2ade1794e3 100644 --- a/src/Traj_CharmmRestart.cpp +++ b/src/Traj_CharmmRestart.cpp @@ -141,13 +141,11 @@ int Traj_CharmmRestart::setupTrajin(FileName const& fname, Topology* trajParm) if (debug_ > 0) mprintf("DEBUG: Shape Matrix: %g %g %g %g %g %g\n", bs[0], bs[1], bs[2], bs[3], bs[4], bs[5]); - double bp[6]; - Box::ShapeToUcell( bp, bs ); - cbox_.SetBox( bp ); + cbox_.SetupFromShapeMatrix( bs ); if (debug_ > 0) mprintf("DEBUG: Unit cell: %g %g %g %g %g %g\n", - cbox_.BoxX(), cbox_.BoxY(), cbox_.BoxZ(), - cbox_.Alpha(), cbox_.Beta(), cbox_.Gamma()); + cbox_.Param(Box::X), cbox_.Param(Box::Y), cbox_.Param(Box::Z), + cbox_.Param(Box::ALPHA), cbox_.Param(Box::BETA), cbox_.Param(Box::GAMMA)); // Seek down to !NATOM while (ptr != 0 && ptr[1] != '!') ptr = infile.Line(); diff --git a/src/Traj_DTR.cpp b/src/Traj_DTR.cpp index 7a50040be1..4fd925e0b1 100644 --- a/src/Traj_DTR.cpp +++ b/src/Traj_DTR.cpp @@ -132,8 +132,8 @@ int Traj_DTR::setupTrajin(FileName const& fname, Topology* trajParm) return 1; } - tmpBox.SetBox( Tstep.A, Tstep.B, Tstep.C, - Tstep.alpha, Tstep.beta, Tstep.gamma ); + tmpBox.SetupFromXyzAbg( Tstep.A, Tstep.B, Tstep.C, + Tstep.alpha, Tstep.beta, Tstep.gamma ); SetCoordInfo( CoordinateInfo(tmpBox, has_vel, false, true) ); @@ -163,8 +163,8 @@ int Traj_DTR::readFrame(int set, Frame& frameIn) { FloatToDouble(frameIn.vAddress(), Tstep.velocities, bufsize_); // Set box - frameIn.SetBox().SetBox( Tstep.A, Tstep.B, Tstep.C, - Tstep.alpha, Tstep.beta, Tstep.gamma ); + frameIn.ModifyBox().AssignFromXyzAbg( Tstep.A, Tstep.B, Tstep.C, + Tstep.alpha, Tstep.beta, Tstep.gamma ); // Time frameIn.SetTime( Tstep.physical_time ); diff --git a/src/Traj_GmxDump.cpp b/src/Traj_GmxDump.cpp index c4b400bc36..4876bd439f 100644 --- a/src/Traj_GmxDump.cpp +++ b/src/Traj_GmxDump.cpp @@ -161,15 +161,21 @@ int Traj_GmxDump::writeFrame(int set, Frame const& frameOut) { if (CoordInfo().HasForce()) writeVectorArray( frameOut.fAddress(), "FORCES", 0, 3, natoms_, 3, Constants::AMBER_FRC_TO_GMX ); if (CoordInfo().HasBox()) { - Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); - // Already scaled by UnitCell() + //Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell(); + // Convert from Ang. to NM + Ucell *= Constants::ANG_TO_NM; + // Write scaled array. writeVectorArray( Ucell.Dptr(), "BOX SHAPE", 0, 3, 1, 9, 1.0); } } else { // Generic TRR format if (CoordInfo().HasBox()) { - Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); - // Already scaled by UnitCell() + //Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell(); + // Convert from Ang. to NM + Ucell *= Constants::ANG_TO_NM; + // Write scaled array writeVectorArray( Ucell.Dptr(), "box", 3, 6, 3, 3, 1.0); } if (CoordInfo().HasCrd()) diff --git a/src/Traj_GmxTrX.cpp b/src/Traj_GmxTrX.cpp index 96ad35d5fd..6541feeaee 100644 --- a/src/Traj_GmxTrX.cpp +++ b/src/Traj_GmxTrX.cpp @@ -285,10 +285,9 @@ int Traj_GmxTrX::openTrajin() { /** Read box information from current frame. * \param boxOut Double array of length 6 containing {X Y Z alpha beta gamma} + * \param xyz double array of length 9 containing X{xyz} Y{xyz} Z{xyz} */ -int Traj_GmxTrX::ReadBox(double* boxOut) { - // xyz is an array of length 9 containing X{xyz} Y{xyz} Z{xyz}. - double xyz[9]; +int Traj_GmxTrX::ReadBox(double* xyz) { float f_boxIn[9]; switch (precision_) { case sizeof(float): @@ -303,6 +302,10 @@ int Traj_GmxTrX::ReadBox(double* boxOut) { break; default: return 1; } + // Convert from nm to Ang. + for (int i = 0; i < 9; i++) + xyz[i] *= Constants::NM_TO_ANG; +/* // Calculate box lengths // NOTE: GROMACS units are nm boxOut[0] = sqrt((xyz[0]*xyz[0] + xyz[1]*xyz[1] + xyz[2]*xyz[2])) * Constants::NM_TO_ANG; @@ -323,7 +326,7 @@ int Traj_GmxTrX::ReadBox(double* boxOut) { boxOut[3] = acos( (xyz[3]*xyz[6] + xyz[4]*xyz[7] + xyz[5]*xyz[8]) * 100.0 / (boxOut[1]* boxOut[2]) ) * 90.0/Constants::PIOVER2; } - //mprintf("DEBUG:\tTRX Box Angles: %f %f %f\n", boxOut[3], boxOut[4], boxOut[5]); + //mprintf("DEBUG:\tTRX Box Angles: %f %f %f\n", boxOut[3], boxOut[4], boxOut[5]);*/ return 0; } @@ -388,13 +391,15 @@ int Traj_GmxTrX::setupTrajin(FileName const& fname, Topology* trajParm) nframes = TRAJIN_UNK; } // Load box info so that it can be checked. - double box[6]; - box[0]=0.0; box[1]=0.0; box[2]=0.0; box[3]=0.0; box[4]=0.0; box[5]=0.0; + Box gbox; + //box[0]=0.0; box[1]=0.0; box[2]=0.0; box[3]=0.0; box[4]=0.0; box[5]=0.0; if ( box_size_ > 0 ) { - if ( ReadBox( box ) ) return TRAJIN_ERR; + double ucell[9]; + if ( ReadBox( ucell ) ) return TRAJIN_ERR; + gbox.SetupFromUcell( ucell ); } // Box, coords, velocity, force, time - CoordinateInfo myCoordInfo(Box(box), true, (v_size_ > 0), (f_size_ > 0), true); + CoordinateInfo myCoordInfo(gbox, true, (v_size_ > 0), (f_size_ > 0), true); myCoordInfo.SetStep( true ); SetCoordInfo( myCoordInfo ); closeTraj(); @@ -492,7 +497,9 @@ int Traj_GmxTrX::readFrame(int set, Frame& frameIn) { frameIn.SetTime( timestep_ ); // Read box info if (box_size_ > 0) { - if (ReadBox( frameIn.bAddress() )) return 1; + double ucell[9]; + if (ReadBox( ucell )) return 1; + frameIn.ModifyBox().AssignFromUcell( ucell ); } // Blank read past virial/pressure tensor file_.Seek( file_.Tell() + vir_size_ + pres_size_ ); @@ -647,7 +654,9 @@ int Traj_GmxTrX::writeFrame(int set, Frame const& frameOut) { // Write box // NOTE: GROMACS units are nm if (box_size_ > 0) { - Matrix_3x3 ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + //Matrix_3x3 ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + Matrix_3x3 ucell = frameOut.BoxCrd().UnitCell(); + ucell *= Constants::ANG_TO_NM; //mprintf("BoxX: %g %g %g BoxY: %g %g %g BoxZ: %g %g %g\n", // ucell[0], ucell[1], ucell[2], // ucell[3], ucell[4], ucell[5], From 5ab4e9c04db6c58a059e65c4235736c64e58619b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 14:56:12 -0500 Subject: [PATCH 077/285] Finish converting gmx routines to new box --- src/Traj_GmxXtc.cpp | 4 +++- src/Traj_Gro.cpp | 51 ++++++++++++++++++++++++++------------------- src/Traj_Gro.h | 2 +- 3 files changed, 34 insertions(+), 23 deletions(-) diff --git a/src/Traj_GmxXtc.cpp b/src/Traj_GmxXtc.cpp index 40f21f01a0..7b41906e18 100644 --- a/src/Traj_GmxXtc.cpp +++ b/src/Traj_GmxXtc.cpp @@ -219,7 +219,9 @@ int Traj_GmxXtc::writeFrame(int set, Frame const& frameOut) { time = (float)frameOut.Time(); else time = (float)(dt_ * (double)set); - Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + //Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell(); + Ucell *= Constants::ANG_TO_NM; int idx = 0; for (int ii = 0; ii < DIM; ii++) for (int ij = 0; ij < DIM; ij++) diff --git a/src/Traj_Gro.cpp b/src/Traj_Gro.cpp index 064bbfb709..18d1aa0a39 100644 --- a/src/Traj_Gro.cpp +++ b/src/Traj_Gro.cpp @@ -55,32 +55,36 @@ double Traj_Gro::GetTimeValue(const char* line) const { } // Traj_Gro::GetBox() -Box Traj_Gro::GetBox(const char* line) const { +/** \return true if box coords detected in line, false otherwise. + * \param ucell Array of length 9 set with unit cell vectors, X{xyz} Y{xyz} Z{xyz} + * \param line Line to scan. + */ +bool Traj_Gro::GetBox(double* ucell, const char* line) const { float fXYZ[9]; - Box groBox; int nbox = sscanf( line, "%f %f %f %f %f %f %f %f %f", fXYZ, fXYZ+1, fXYZ+2, fXYZ+3, fXYZ+4, fXYZ+5, fXYZ+6, fXYZ+7, fXYZ+8); if (nbox == 3) { // Box lengths. Convert nm->Ang. Assume orthogonal FIXME OK? - double dXYZ[6]; - dXYZ[0] = (double)fXYZ[0]; - dXYZ[1] = (double)fXYZ[1]; - dXYZ[2] = (double)fXYZ[2]; - for (int i = 0; i != 3; i++) dXYZ[i] *= Constants::NM_TO_ANG; - dXYZ[3] = 90.0; - dXYZ[4] = 90.0; - dXYZ[5] = 90.0; - groBox.SetBox( dXYZ ); + ucell[0] = (double)fXYZ[0] * Constants::NM_TO_ANG; + ucell[1] = 0; + ucell[2] = 0; + + ucell[3] = 0; + ucell[4] = (double)fXYZ[1] * Constants::NM_TO_ANG; + ucell[5] = 0; + + ucell[6] = 0; + ucell[7] = 0; + ucell[8] = (double)fXYZ[2] * Constants::NM_TO_ANG; + + return true; } else if (nbox == 9) { // Box vectors. Convert nm->Ang. - Matrix_3x3 ucell; - ucell[0] = (double)fXYZ[0]; ucell[1] = (double)fXYZ[3]; ucell[2] = (double)fXYZ[4]; // X - ucell[3] = (double)fXYZ[5]; ucell[4] = (double)fXYZ[1]; ucell[5] = (double)fXYZ[6]; // Y - ucell[6] = (double)fXYZ[7]; ucell[7] = (double)fXYZ[8]; ucell[8] = (double)fXYZ[2]; // Z - for (int i = 0; i != 9; i++) ucell[i] *= Constants::NM_TO_ANG; - groBox.SetBox( ucell ); + for (int i = 0; i != 9; i++) + ucell[i] = fXYZ[i] * Constants::NM_TO_ANG; + return true; } // Otherwise assume no box. - return groBox; + return false; } // Traj_Gro::openTrajin() @@ -146,8 +150,11 @@ int Traj_Gro::setupTrajin(FileName const& fnameIn, Topology* trajParm) // v1(x) v2(y) v3(z) [v1(y) v1(z) v2(x) v2(z) v3(x) v3(y)] ptr = file_.Line(); Box groBox; - if (ptr != 0) - groBox = GetBox( ptr ); + if (ptr != 0) { + double ucell[9]; + if (GetBox(ucell, ptr)) + groBox.SetupFromUcell( ucell ); + } // Set trajectory information. No temperature info. SetCoordInfo( CoordinateInfo(groBox, hasV, false, hasTime) ); SetTitle( title ); @@ -240,7 +247,9 @@ int Traj_Gro::readFrame(int fnum, Frame& frm) { // Box read if (CoordInfo().HasBox()) { ptr = file_.Line(); - frm.SetBox( GetBox(ptr) ); + double ucell[9]; + if (GetBox(ucell, ptr)) + frm.ModifyBox().AssignFromUcell( ucell ); } ++currentSet_; diff --git a/src/Traj_Gro.h b/src/Traj_Gro.h index e1f467e527..b7dd8ae0f8 100644 --- a/src/Traj_Gro.h +++ b/src/Traj_Gro.h @@ -23,7 +23,7 @@ class Traj_Gro : public TrajectoryIO { int processReadArgs(ArgList&) { return 0; } double GetTimeValue(const char*) const; - Box GetBox(const char*) const; + bool GetBox(double*, const char*) const; BufferedLine file_; int debug_; From 4595f652919ec6138864aa89a7123d88a7ef0684 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 15:10:56 -0500 Subject: [PATCH 078/285] Have ReadNextTinkerFrame use Frame. Use forward declares. --- src/TinkerFile.cpp | 9 +++++++-- src/TinkerFile.h | 7 ++++--- 2 files changed, 11 insertions(+), 5 deletions(-) diff --git a/src/TinkerFile.cpp b/src/TinkerFile.cpp index f02473a7ca..f924eb8a21 100644 --- a/src/TinkerFile.cpp +++ b/src/TinkerFile.cpp @@ -5,6 +5,8 @@ #include "ArgList.h" #include "CpptrajStdio.h" #include "StringRoutines.h" +#include "Frame.h" +#include "Atom.h" // CONSTRUCTOR TinkerFile::TinkerFile() : natom_(0), hasBox_(false) {} @@ -201,7 +203,8 @@ int TinkerFile::NextTinkerFrame() { * \return -1 if an error occurs. * \return 1 if more frames to read. */ -int TinkerFile::ReadNextTinkerFrame(double* Xptr, double* box) { +int TinkerFile::ReadNextTinkerFrame(Frame& frameOut) { + double* Xptr = frameOut.xAddress(); // Title line if (file_.Line() == 0) return 0; if (CheckTitleLine()) return -1; @@ -217,8 +220,10 @@ int TinkerFile::ReadNextTinkerFrame(double* Xptr, double* box) { file_.LineNumber(), nbox); return -1; } + double xyzabg[6]; for (int b = 0; b != nbox; b++) - box[b] = atof( file_.NextToken() ); + xyzabg[b] = atof( file_.NextToken() ); + frameOut.ModifyBox().AssignFromXyzAbg( xyzabg ); } // Coords for (int atidx = 0; atidx < natom_; atidx++) { diff --git a/src/TinkerFile.h b/src/TinkerFile.h index 90d5b6b15b..c73b2b12fa 100644 --- a/src/TinkerFile.h +++ b/src/TinkerFile.h @@ -1,8 +1,9 @@ #ifndef INC_TINKERFILE_H #define INC_TINKERFILE_H #include "BufferedLine.h" -#include "Atom.h" -#include "Frame.h" +#include "Box.h" +class Frame; +class Atom; /// Use to access Tinker XYZ/ARC files. class TinkerFile { public: @@ -15,7 +16,7 @@ class TinkerFile { int OpenTinker(); int NextTinkerFrame(); - int ReadNextTinkerFrame(double*, double*); + int ReadNextTinkerFrame(Frame&); void Rewind() { file_.CloseFile(); file_.OpenFileRead( tinkerName_ ); From e14971686a42861d115057142c230fd6d2aa8c7e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 15:11:36 -0500 Subject: [PATCH 079/285] Use new box routines --- src/Traj_NcEnsemble.cpp | 18 ++++++++++-------- src/Traj_PDBfile.cpp | 13 ++++++++----- src/Traj_Tinker.cpp | 2 +- 3 files changed, 19 insertions(+), 14 deletions(-) diff --git a/src/Traj_NcEnsemble.cpp b/src/Traj_NcEnsemble.cpp index b8a1db317a..ee8b5b1145 100644 --- a/src/Traj_NcEnsemble.cpp +++ b/src/Traj_NcEnsemble.cpp @@ -269,24 +269,26 @@ int Traj_NcEnsemble::readArray(int set, FrameArray& f_ensemble) { // Read Box if (cellLengthVID_ != -1) { count_[2] = 3; + double xyzabg[6]; # ifdef HAS_PNETCDF - if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, cellLengthVID_, start_, count_, frm.bAddress()))) + if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, cellLengthVID_, start_, count_, xyzabg))) # else - if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, frm.bAddress()))) + if (NC::CheckErr(nc_get_vara_double(ncid_, cellLengthVID_, start_, count_, xyzabg))) # endif { rprinterr("Error: Getting cell lengths for frame %i.\n", set+1); return 1; } # ifdef HAS_PNETCDF - if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, cellAngleVID_, start_, count_, frm.bAddress()+3))) + if (checkPNCerr(ncmpi_get_vara_double_all(ncid_, cellAngleVID_, start_, count_, xyzabg+3))) # else - if (NC::CheckErr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, frm.bAddress()+3))) + if (NC::CheckErr(nc_get_vara_double(ncid_, cellAngleVID_, start_, count_, xyzabg+3))) # endif { rprinterr("Error: Getting cell angles for frame %i.\n", set+1); return 1; } + frm.ModifyBox().AssignFromXyzAbg( xyzabg ); } // Read Temperature if (TempVID_!=-1) { @@ -382,18 +384,18 @@ int Traj_NcEnsemble::writeArray(int set, FramePtrArray const& Farray) { if (cellLengthVID_ != -1) { count_[2] = 3; # ifdef HAS_PNETCDF - if (ncmpi_put_vara_double_all(ncid_,cellLengthVID_,start_,count_,frm->bAddress())) + if (ncmpi_put_vara_double_all(ncid_,cellLengthVID_,start_,count_,frm->BoxCrd().XyzPtr())) # else - if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frm->bAddress())) ) + if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frm->BoxCrd().XyzPtr())) ) # endif { mprinterr("Error: Writing cell lengths frame %i.\n", set+1); return 1; } # ifdef HAS_PNETCDF - if (ncmpi_put_vara_double_all(ncid_,cellAngleVID_,start_,count_,frm->bAddress()+3)) + if (ncmpi_put_vara_double_all(ncid_,cellAngleVID_,start_,count_,frm->BoxCrd().XyzPtr()+3)) # else - if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frm->bAddress()+3))) + if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frm->BoxCrd().XyzPtr()+3))) # endif { mprinterr("Error: Writing cell angles frame %i.\n", set+1); diff --git a/src/Traj_PDBfile.cpp b/src/Traj_PDBfile.cpp index 33f27e6f94..809e4d6415 100644 --- a/src/Traj_PDBfile.cpp +++ b/src/Traj_PDBfile.cpp @@ -112,7 +112,7 @@ int Traj_PDBfile::setupTrajin(FileName const& fname, Topology* trajParm) // Read in box information double box_crd[6]; file_.pdb_Box_verbose( box_crd ); - boxInfo.SetBox( box_crd ); + boxInfo.SetupFromXyzAbg( box_crd ); } // Skip non-ATOM records if (file_.RecType() != PDBfile::ATOM) continue; @@ -198,8 +198,11 @@ int Traj_PDBfile::readFrame(int set, Frame& frameIn) while (atom < pdbAtom_) { if ( file_.NextRecord() == PDBfile::END_OF_FILE ) return 1; // Skip non-ATOM records - if ( file_.RecType() == PDBfile::CRYST1 ) - file_.pdb_Box_terse( frameIn.bAddress() ); + if ( file_.RecType() == PDBfile::CRYST1 ) { + double xyzabg[6]; + file_.pdb_Box_terse( xyzabg ); + frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); + } else if ( file_.RecType() == PDBfile::ATOM ) { // Check if we are filtering alt loc IDs if (keepAltLoc_ != ' ') { @@ -828,13 +831,13 @@ int Traj_PDBfile::writeFrame(int set, Frame const& frameOut) { file_.WriteTITLE( Title() ); WriteDisulfides(frameOut); if (write_cryst1_) - file_.WriteCRYST1( frameOut.BoxCrd().boxPtr(), space_group_.c_str() ); + file_.WriteCRYST1( frameOut.BoxCrd().XyzPtr(), space_group_.c_str() ); } else { // Write disulfides/box coords, first frame only. if (firstframe_) { WriteDisulfides(frameOut); if (write_cryst1_) - file_.WriteCRYST1( frameOut.BoxCrd().boxPtr(), space_group_.c_str() ); + file_.WriteCRYST1( frameOut.BoxCrd().XyzPtr(), space_group_.c_str() ); firstframe_ = false; } } diff --git a/src/Traj_Tinker.cpp b/src/Traj_Tinker.cpp index d22c332613..a0c86ec5af 100644 --- a/src/Traj_Tinker.cpp +++ b/src/Traj_Tinker.cpp @@ -70,7 +70,7 @@ int Traj_Tinker::readFrame(int set, Frame& frameIn) { if (file_.NextTinkerFrame()==-1) return 1; currentSet_++; } - if (file_.ReadNextTinkerFrame( frameIn.xAddress(), frameIn.bAddress() ) != 1) + if (file_.ReadNextTinkerFrame( frameIn ) != 1) return 1; currentSet_++; return 0; From 551341956a6d3aeef45386f095a21a921829b125 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 15:51:50 -0500 Subject: [PATCH 080/285] Finish up conversion to new box --- src/Box.cpp | 2 +- src/Energy_Sander.cpp | 20 +++++++++++++++----- 2 files changed, 16 insertions(+), 6 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 48b18cb2bc..baf213b5e1 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -386,7 +386,7 @@ void Box::CalcXyzAbgFromShape(double* box, const double* boxtmp) /** Convert unit cell parameters (X, Y, Z, a, b, g) to symmetric shape matrix * (S11, S12, S22, S13, S23, S33). */ -void CalcShapeFromXyzAbg(double* shape, const double* box) +void Box::CalcShapeFromXyzAbg(double* shape, const double* box) { // Calculate metric tensor HtH: // HtH(i,j) = vi * vj diff --git a/src/Energy_Sander.cpp b/src/Energy_Sander.cpp index a4d9a8fd4a..63d46a947d 100644 --- a/src/Energy_Sander.cpp +++ b/src/Energy_Sander.cpp @@ -339,7 +339,16 @@ int Energy_Sander::CommonInit(Topology const& topIn, Frame& fIn) { // TODO const if (isActive_[i]) mprintf(" %s", Estring_[i]); mprintf("\n"); } - return sander_setup_mm(top_filename_.full(), fIn.xAddress(), fIn.bAddress(), &input_); + // TODO copying box to temp array bc the sander API has double* instead + // of const double*, which I think is wrong. + double tmpbox[6]; + tmpbox[0] = fIn.BoxCrd().Param(Box::X); + tmpbox[1] = fIn.BoxCrd().Param(Box::Y); + tmpbox[2] = fIn.BoxCrd().Param(Box::Z); + tmpbox[3] = fIn.BoxCrd().Param(Box::ALPHA); + tmpbox[4] = fIn.BoxCrd().Param(Box::BETA); + tmpbox[5] = fIn.BoxCrd().Param(Box::GAMMA); + return sander_setup_mm(top_filename_.full(), fIn.xAddress(), tmpbox, &input_); } // Energy_Sander::CalcEnergy() @@ -347,8 +356,8 @@ int Energy_Sander::CalcEnergy(Frame& fIn) { if (!is_setup()) return 1; set_positions( fIn.xAddress() ); - set_box( fIn.BoxCrd().BoxX(), fIn.BoxCrd().BoxY(), fIn.BoxCrd().BoxZ(), - fIn.BoxCrd().Alpha(), fIn.BoxCrd().Beta(), fIn.BoxCrd().Gamma() ); + set_box( fIn.BoxCrd().Param(Box::X), fIn.BoxCrd().Param(Box::Y), fIn.BoxCrd().Param(Box::Z), + fIn.BoxCrd().Param(Box::ALPHA), fIn.BoxCrd().Param(Box::BETA), fIn.BoxCrd().Param(Box::GAMMA) ); energy_forces( &energy_, &(forces_[0]) ); return 0; }; @@ -358,8 +367,9 @@ int Energy_Sander::CalcEnergyForces(Frame& fIn) { if (!is_setup()) return 1; set_positions( fIn.xAddress() ); - set_box( fIn.BoxCrd().BoxX(), fIn.BoxCrd().BoxY(), fIn.BoxCrd().BoxZ(), - fIn.BoxCrd().Alpha(), fIn.BoxCrd().Beta(), fIn.BoxCrd().Gamma() ); + set_box( fIn.BoxCrd().Param(Box::X), fIn.BoxCrd().Param(Box::Y), fIn.BoxCrd().Param(Box::Z), + fIn.BoxCrd().Param(Box::ALPHA), fIn.BoxCrd().Param(Box::BETA), fIn.BoxCrd().Param(Box::GAMMA) ); + energy_forces( &energy_, fIn.fAddress() ); return 0; } From cfe1df53ec62ff410b9f5b77bc71c330148d8904 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 17 Dec 2020 17:58:35 -0500 Subject: [PATCH 081/285] Fix pnetcdf install --- src/Traj_AmberNetcdf.cpp | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/Traj_AmberNetcdf.cpp b/src/Traj_AmberNetcdf.cpp index 707acc5320..e5967d757f 100644 --- a/src/Traj_AmberNetcdf.cpp +++ b/src/Traj_AmberNetcdf.cpp @@ -499,11 +499,13 @@ int Traj_AmberNetcdf::parallelReadFrame(int set, Frame& frameIn) { pcount_[2] = 0; if (cellLengthVID_ != -1) { pcount_[1] = 3; + double xyzabg[6]; //err = ncmpi_get_vara_double_all(ncid_, cellLengthVID_, pstart_, pcount_, frameIn.bAddress()); - err = ncmpi_get_vara_double(ncid_, cellLengthVID_, pstart_, pcount_, frameIn.bAddress()); + err = ncmpi_get_vara_double(ncid_, cellLengthVID_, pstart_, pcount_, xyzabg); if (checkPNCerr(err)) return Parallel::Abort(err); //err = ncmpi_get_vara_double_all(ncid_, cellAngleVID_, pstart_, pcount_, frameIn.bAddress()+3); - err = ncmpi_get_vara_double(ncid_, cellAngleVID_, pstart_, pcount_, frameIn.bAddress()+3); + err = ncmpi_get_vara_double(ncid_, cellAngleVID_, pstart_, pcount_, xyzabg+3); + frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); } if (TempVID_ != -1) { //err = ncmpi_get_vara_double_all(ncid_, TempVID_, pstart_, pcount_, frameIn.tAddress()); @@ -558,10 +560,10 @@ int Traj_AmberNetcdf::parallelWriteFrame(int set, Frame const& frameOut) { if (cellLengthVID_ != -1) { pcount_[1] = 3; //err = ncmpi_put_vara_double_all(ncid_, cellLengthVID_, pstart_, pcount_, frameOut.bAddress()); - err = ncmpi_put_vara_double(ncid_, cellLengthVID_, pstart_, pcount_, frameOut.bAddress()); + err = ncmpi_put_vara_double(ncid_, cellLengthVID_, pstart_, pcount_, frameOut.BoxCrd().XyzPtr()); if (checkPNCerr(err)) return Parallel::Abort(err); //err = ncmpi_put_vara_double_all(ncid_, cellAngleVID_, pstart_, pcount_, frameOut.bAddress()+3); - err = ncmpi_put_vara_double(ncid_, cellAngleVID_, pstart_, pcount_, frameOut.bAddress()+3); + err = ncmpi_put_vara_double(ncid_, cellAngleVID_, pstart_, pcount_, frameOut.BoxCrd().XyzPtr()+3); } if (TempVID_ != -1) { //err = ncmpi_put_vara_double_all(ncid_, TempVID_, pstart_, pcount_, frameOut.tAddress()); From 853a4dd963607fdd88012ca6545f97823652e2e9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 11:30:14 -0500 Subject: [PATCH 082/285] Add assignment and copy constructor --- src/CompactFrameArray.cpp | 23 +++++++++++++++++++++++ src/CompactFrameArray.h | 5 +++++ 2 files changed, 28 insertions(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 733d6f704e..fc4fe57089 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -10,6 +10,29 @@ CompactFrameArray::CompactFrameArray() : std::fill(componentIdx_, componentIdx_+CoordinateInfo::NCOMPONENTS, -1); } +/** COPY CONSTRUCTOR */ +CompactFrameArray::CompactFrameArray(CompactFrameArray const& rhs) : + compactFrames_(rhs.compactFrames_), + components_(rhs.components_), + offsets_(rhs.offsets_), + currentIdx_(rhs.currentIdx_), + maxIdx_(rhs.maxIdx_) +{ + std::copy(rhs.componentIdx_, rhs.componentIdx_+CoordinateInfo::NCOMPONENTS, componentIdx_); +} + +/** ASSIGNMENT OPERATOR */ +CompactFrameArray& CompactFrameArray::operator=(CompactFrameArray const& rhs) { + if (this == &rhs) return *this; + compactFrames_ = rhs.compactFrames_; + std::copy(rhs.componentIdx_, rhs.componentIdx_+CoordinateInfo::NCOMPONENTS, componentIdx_); + components_ = rhs.components_; + offsets_ = rhs.offsets_; + currentIdx_ = rhs.currentIdx_; + maxIdx_ = rhs.maxIdx_; + return *this; +} + /** Allocate for specified number of frames. */ void CompactFrameArray::Resize(int nframes) { if (nframes > 0 && !offsets_.empty()) { diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index d979c82fe8..6f904c2682 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -4,7 +4,12 @@ /// Hold a compact version of the time-depedent information contained in an array of Frames class CompactFrameArray { public: + /// CONSTRUCTOR CompactFrameArray(); + /// COPY CONSTRUCTOR + CompactFrameArray(CompactFrameArray const&); + /// ASSIGNMENT + CompactFrameArray& operator=(CompactFrameArray const&); /// \return True if set up for any components bool HasComponents() const { return !(components_.empty()); } From bf8fd9f8c244c4e8ea62b0c9263338fef814cd9d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 11:34:23 -0500 Subject: [PATCH 083/285] Should check componentIdx_. not components_ --- src/CompactFrameArray.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/CompactFrameArray.h b/src/CompactFrameArray.h index 6f904c2682..dda632d25d 100644 --- a/src/CompactFrameArray.h +++ b/src/CompactFrameArray.h @@ -14,7 +14,7 @@ class CompactFrameArray { /// \return True if set up for any components bool HasComponents() const { return !(components_.empty()); } /// \return True if set up for specific component - bool HasComponent(CoordinateInfo::Component c) const { return (components_[c] > -1); } + bool HasComponent(CoordinateInfo::Component c) const { return (componentIdx_[c] > -1); } /// \return Max number of frames that can fit in the array int MaxFrames() const { return maxIdx_; } /// \return Array size in bytes. From 5558e73dacf9a835c771b164042f381e8c271f90 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 12:53:32 -0500 Subject: [PATCH 084/285] Fix array indexing in GetToMaskDblPtr --- src/CompactFrameArray.cpp | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index fc4fe57089..2ec09e265d 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -246,8 +246,18 @@ const int cidx = componentIdx_[cmpt]; if (cidx < 0) return ComponentNotFoundErr(cmpt); const float* frameBegin = (&compactFrames_[0]) + (idx * offsets_.back()); + // Loop over atom indices in the mask. for (unsigned int j = 0; j != selected.size(); j++) - ptrOut[j] = (double)(frameBegin[offsets_[cidx] + (3*selected[j])]); + { + // Used for coordinate index in compactFrames_ + int frmIdx = 3*selected[j]; + // Used for coordinate index in ptrOut (Frame) + unsigned int ptrIdx = 3*j; + ptrOut[ptrIdx ] = (double)(frameBegin[offsets_[cidx] + frmIdx ]); + ptrOut[ptrIdx+1] = (double)(frameBegin[offsets_[cidx] + frmIdx+1]); + ptrOut[ptrIdx+2] = (double)(frameBegin[offsets_[cidx] + frmIdx+2]); + } + // ptrOut[j] = (double)(frameBegin[offsets_[cidx] + (3*selected[j])]); return 0; } From 3781218eca0788eb90514f6382ef2811517aeeca Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 13:11:56 -0500 Subject: [PATCH 085/285] Fix pointer math error --- src/DataIO_CCP4.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/DataIO_CCP4.cpp b/src/DataIO_CCP4.cpp index 263714efbf..c71f92d237 100644 --- a/src/DataIO_CCP4.cpp +++ b/src/DataIO_CCP4.cpp @@ -149,7 +149,7 @@ int DataIO_CCP4::ReadData(FileName const& fname, DataSet_GridFlt& grid = static_cast( *gridDS ); // Allocate grid from dims and spacing. FIXME OK to assume zero origin? double xyzabg[6]; - const float* boxptr = buffer.f; + const float* boxptr = buffer.f + 10; for (int i = 0; i < 6; i++) xyzabg[i] = (double)boxptr[i]; Box gridBox; From 503838b3a46a5803c40f6c09c88f2d220fe56269 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 13:38:50 -0500 Subject: [PATCH 086/285] Fix uninitialized variable. --- src/DataSet_Coords_CRD.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 586f9dc117..5325bad0b6 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -4,7 +4,8 @@ /** CONSTRUCTOR */ DataSet_Coords_CRD::DataSet_Coords_CRD() : - DataSet_Coords(COORDS) + DataSet_Coords(COORDS), + framesToReserve_(0) {} /** Reserve space for coords. */ From 00cd3fd14e8c7c3253c1ba4d970e3f06cd90d0f4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 13:51:07 -0500 Subject: [PATCH 087/285] Add a debug message --- src/CompactFrameArray.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 2ec09e265d..1829bbf75c 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -35,6 +35,7 @@ CompactFrameArray& CompactFrameArray::operator=(CompactFrameArray const& rhs) { /** Allocate for specified number of frames. */ void CompactFrameArray::Resize(int nframes) { + mprintf("DEBUG: Calling CompactFrameArray::Resize for %i frames.\n", nframes); if (nframes > 0 && !offsets_.empty()) { compactFrames_.resize( offsets_.back() * nframes ); maxIdx_ = nframes; From 6802553dc6f9502151f13e667e30209d3a3c3bd8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 14:01:00 -0500 Subject: [PATCH 088/285] Do not overwrite truncated oct angle from amber topology with higher precision one. --- src/Parm_Amber.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/Parm_Amber.cpp b/src/Parm_Amber.cpp index 577c33b587..6a98c9bf03 100644 --- a/src/Parm_Amber.cpp +++ b/src/Parm_Amber.cpp @@ -1039,18 +1039,18 @@ int Parm_Amber::ReadBox(FortranData const& FMT) { if (xyzabg[Box::BETA] == 90.0) { xyzabg[Box::ALPHA] = 90.0; xyzabg[Box::GAMMA] = 90.0; - //if (debug_>0) mprintf("\tSetting box to be orthogonal\n"); + if (debug_>0) mprintf("\tAmber topology box is orthogonal.\n"); } else if ( Box::IsTruncOct( xyzabg[Box::BETA] ) ) { // Use trunc oct angle from Box; higher precision - xyzabg[Box::BETA ] = Box::TruncatedOctAngle(); + //xyzabg[Box::BETA ] = Box::TruncatedOctAngle(); xyzabg[Box::ALPHA] = xyzabg[Box::BETA]; xyzabg[Box::GAMMA] = xyzabg[Box::BETA]; - //if (debug_>0) mprintf("\tSetting box to be a truncated octahedron, angle is %lf\n",box_[3]); + if (debug_>0) mprintf("\tAmber topology box is truncated octahedron.\n"); } else if (xyzabg[Box::BETA] == 60.0) { xyzabg[Box::ALPHA] = 60.0; xyzabg[Box::BETA] = 90.0; xyzabg[Box::GAMMA] = 60.0; - //if (debug_>0) mprintf("\tSetting box to be a rhombic dodecahedron, alpha=gamma=60.0, beta=90.0\n"); + if (debug_>0) mprintf("\tAmber topology box is rhombic dodecahedron, alpha=gamma=60.0, beta=90.0.\n"); } else { mprintf("Warning: AmberParm: Unrecognized beta (%g); setting all angles to beta.\n", xyzabg[Box::BETA]); xyzabg[Box::ALPHA] = xyzabg[Box::BETA]; From 0ef63691d32a87113f173740664efab666fabccc Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 18 Dec 2020 14:07:57 -0500 Subject: [PATCH 089/285] Fix behavior of the truncoct keyword --- src/BoxArgs.cpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/BoxArgs.cpp b/src/BoxArgs.cpp index 26beaf3562..d90bd1ee5a 100644 --- a/src/BoxArgs.cpp +++ b/src/BoxArgs.cpp @@ -38,14 +38,14 @@ int BoxArgs::SetBoxArgs(ArgList& actionArgs) { setVar_[4] = true; setVar_[5] = true; // All lengths need to be the same - if (setVar_[1]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); - if (setVar_[2]) mprintf("Warning: Only 'x' used for 'truncoct'\n"); + if (setVar_[1]) { mprintf("Warning: Only 'x' used for 'truncoct'\n"); setVar_[1] = false; } + if (setVar_[2]) { mprintf("Warning: Only 'x' used for 'truncoct'\n"); setVar_[2] = false; } if (setVar_[0]) { xyzabg_[1] = xyzabg_[0]; xyzabg_[2] = xyzabg_[0]; + setVar_[1] = true; + setVar_[2] = true; } - setVar_[1] = false; - setVar_[2] = false; } return 0; } From 1c1367decc9dfd408705bc056ff05658348c1b7f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 19 Dec 2020 09:55:29 -0500 Subject: [PATCH 090/285] Get rid of ucell constructor to avoid unexpected behavior --- src/Box.cpp | 6 +++--- src/Box.h | 7 +++++-- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index baf213b5e1..54281f5f34 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -27,9 +27,9 @@ Box::Box(const float* bIn) { SetBox( bIn ); } */ /** CONSTRUCTOR - Set up from unit cell matrix. */ -Box::Box(Matrix_3x3 const& ucell) { - SetupFromUcell( ucell.Dptr() ); -} +//Box::Box(Matrix_3x3 const& ucell) { +// SetupFromUcell( ucell.Dptr() ); +//} /** COPY CONSTRUCTOR */ Box::Box(const Box& rhs) : diff --git a/src/Box.h b/src/Box.h index a789c32523..8ce43f8c41 100644 --- a/src/Box.h +++ b/src/Box.h @@ -12,14 +12,17 @@ class Box { enum BoxType { NOBOX=0, ORTHO, TRUNCOCT, RHOMBIC, NONORTHO }; /// Various box parameters; corresponds to XYZ ABG array. enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; - + /// CONSTRUCTOR Box(); /// CONSTRUCTOR - Set up from unit cell matrix - Box(Matrix_3x3 const&); + ///Box(Matrix_3x3 const&); //Box(const double*); //Box(const float*); + /// COPY CONSTRUCTOR Box(const Box&); + /// ASSIGNMENT Box& operator=(const Box&); + /// SWAP void swap(Box&); # ifdef MPI int SyncBox(Parallel::Comm const&); From c771d0c3e78050c616adbd284d54773a56536c19 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 19 Dec 2020 13:45:35 -0500 Subject: [PATCH 091/285] Get rid of the ambiguous Box constructor. --- src/Box.h | 2 ++ src/DataIO_CCP4.cpp | 3 ++- src/DataIO_OpenDx.cpp | 4 +++- src/DataIO_Std.cpp | 2 +- src/DataIO_Xplor.cpp | 6 ++++-- src/DataSet_3D.cpp | 3 ++- src/Parm_CIF.cpp | 4 +++- src/RPNcalc.cpp | 5 +++-- src/Traj_GmxTng.cpp | 10 ++++++---- 9 files changed, 26 insertions(+), 13 deletions(-) diff --git a/src/Box.h b/src/Box.h index 8ce43f8c41..b3cf6d6fa5 100644 --- a/src/Box.h +++ b/src/Box.h @@ -36,6 +36,8 @@ class Box { void SetupFromUcell(const double*); + void SetupFromUcell(Matrix_3x3 const& ucell) { SetupFromUcell(ucell.Dptr()); } + void SetupFromXyzAbg(double,double,double,double,double,double); void SetupFromXyzAbg(const double*); diff --git a/src/DataIO_CCP4.cpp b/src/DataIO_CCP4.cpp index c71f92d237..fa1437ce23 100644 --- a/src/DataIO_CCP4.cpp +++ b/src/DataIO_CCP4.cpp @@ -254,7 +254,8 @@ int DataIO_CCP4::WriteSet3D( DataSetList::const_iterator const& setIn, CpptrajFi buffer.i[7] = (int)grid.NX(); buffer.i[8] = (int)grid.NY(); buffer.i[9] = (int)grid.NZ(); - Box box( grid.Bin().Ucell() ); + Box box; + box.SetupFromUcell( grid.Bin().Ucell() ); buffer.f[10] = (float)box.Param(Box::X); buffer.f[11] = (float)box.Param(Box::Y); buffer.f[12] = (float)box.Param(Box::Z); diff --git a/src/DataIO_OpenDx.cpp b/src/DataIO_OpenDx.cpp index 33de0ad57f..95d2aa7ff2 100644 --- a/src/DataIO_OpenDx.cpp +++ b/src/DataIO_OpenDx.cpp @@ -155,7 +155,9 @@ int DataIO_OpenDx::LoadGrid(const char* filename, DataSet& ds) delta[0] *= (double)nx; delta[1] *= (double)nx; delta[2] *= (double)nx; delta[3] *= (double)ny; delta[4] *= (double)ny; delta[5] *= (double)ny; delta[6] *= (double)nz; delta[7] *= (double)nz; delta[8] *= (double)nz; - err = grid.Allocate_N_O_Box(nx,ny,nz, Vec3(oxyz), Box(delta)); + Box dxBox; + dxBox.SetupFromUcell(delta); + err = grid.Allocate_N_O_Box(nx,ny,nz, Vec3(oxyz), dxBox); } else err = grid.Allocate_N_O_D(nx,ny,nz, Vec3(oxyz), Vec3(delta[0],delta[4],delta[8])); if (err != 0) { diff --git a/src/DataIO_Std.cpp b/src/DataIO_Std.cpp index 9f0158cd5d..5236045c37 100644 --- a/src/DataIO_Std.cpp +++ b/src/DataIO_Std.cpp @@ -592,7 +592,7 @@ int DataIO_Std::Read_3D(std::string const& fname, dvals[0] *= (double)dims_[0]; dvals[1] *= (double)dims_[0]; dvals[2] *= (double)dims_[0]; dvals[3] *= (double)dims_[1]; dvals[4] *= (double)dims_[1]; dvals[5] *= (double)dims_[1]; dvals[6] *= (double)dims_[2]; dvals[7] *= (double)dims_[2]; dvals[8] *= (double)dims_[2]; - gridBox = Box(Matrix_3x3(dvals)); + gridBox.SetupFromUcell(dvals); } ptr = buffer.Line(); } diff --git a/src/DataIO_Xplor.cpp b/src/DataIO_Xplor.cpp index 88cf0ebec5..aa253a75ee 100644 --- a/src/DataIO_Xplor.cpp +++ b/src/DataIO_Xplor.cpp @@ -50,7 +50,8 @@ int DataIO_Xplor::ReadData(FileName const& fname, CellDim+3, CellDim+4, CellDim+5) != 6 ) return ErrorMsg("Error: Could not read cell dimensions.\n"); // Determine if grid is orthogonal and allocate. - Box box( CellDim ); + Box box; + box.SetupFromXyzAbg( CellDim ); int err = 0; if (box.Type() == Box::ORTHO) { // Allocate orthogonal grid @@ -146,7 +147,8 @@ void DataIO_Xplor::WriteXplorHeader(CpptrajFile& outfile, outfile.Printf("%8i\n%s\n",1,legend.c_str()); else outfile.Printf("%8i\n%s\n",1,remark_.c_str()); // FIXME check length - Box box( ucell ); + Box box; + box.SetupFromUcell( ucell ); outfile.Printf("%8i%8i%8i%8i%8i%8i%8i%8i%8i\n" "%12.5f%12.5f%12.5f%12.5f%12.5f%12.5f\nZYX\n", nx, bx, ex, ny, by, ey, nz, bz, ez, diff --git a/src/DataSet_3D.cpp b/src/DataSet_3D.cpp index acc1dfbaee..7b29e71091 100644 --- a/src/DataSet_3D.cpp +++ b/src/DataSet_3D.cpp @@ -102,7 +102,8 @@ void DataSet_3D::GridInfo() const { oxyz[2] + (NZ()/2)*gb.DZ()); //mprintf("\tGrid max : %8.3f %8.3f %8.3f\n", grid.MX(), grid.MY(), grid.MZ()); } else { - Box box(gridBin_->Ucell()); + Box box; + box.SetupFromUcell(gridBin_->Ucell()); mprintf("\t\tBox: %s ABC={%g %g %g} abg={%g %g %g}\n", box.TypeName(), box.Param(Box::X), box.Param(Box::Y), box.Param(Box::Z), box.Param(Box::ALPHA), box.Param(Box::BETA), box.Param(Box::GAMMA)); diff --git a/src/Parm_CIF.cpp b/src/Parm_CIF.cpp index 9da136cc3c..9447de233e 100644 --- a/src/Parm_CIF.cpp +++ b/src/Parm_CIF.cpp @@ -125,7 +125,9 @@ int Parm_CIF::ReadParm(FileName const& fname, Topology &TopIn) { cif_box[5] = convertToDouble( cellblock.Data("angle_gamma") ); mprintf("\tRead cell info from CIF: a=%g b=%g c=%g alpha=%g beta=%g gamma=%g\n", cif_box[0], cif_box[1], cif_box[2], cif_box[3], cif_box[4], cif_box[5]); - TopIn.SetParmBox( Box(cif_box) ); + Box parmBox; + parmBox.SetupFromXyzAbg( cif_box ); + TopIn.SetParmBox( parmBox ); } return 0; diff --git a/src/RPNcalc.cpp b/src/RPNcalc.cpp index f5ef18931a..64f5cabef2 100644 --- a/src/RPNcalc.cpp +++ b/src/RPNcalc.cpp @@ -798,8 +798,9 @@ int RPNcalc::TokenLoop(DataSetList& DSL) const { G1.Bin().GridOrigin()[2]); tempDS = LocalList.AddSet(DataSet::GRID_FLT, MetaData("TEMP", T-tokens_.begin())); DataSet_GridFlt& G0 = static_cast( *tempDS ); - G0.Allocate_N_O_Box(G1.NX(), G1.NY(), G1.NZ(), G1.Bin().GridOrigin(), - Box(G1.Bin().Ucell())); + Box tempBox; + tempBox.SetupFromUcell( G1.Bin().Ucell() ); + G0.Allocate_N_O_Box(G1.NX(), G1.NY(), G1.NZ(), G1.Bin().GridOrigin(), tempBox); G1.GridInfo(); G0.GridInfo(); for (unsigned int n = 0; n != G1.Size(); n++) diff --git a/src/Traj_GmxTng.cpp b/src/Traj_GmxTng.cpp index 2093bf8f33..71c6f45165 100644 --- a/src/Traj_GmxTng.cpp +++ b/src/Traj_GmxTng.cpp @@ -314,7 +314,9 @@ int Traj_GmxTng::setupTrajin(FileName const& fname, Topology* trajParm) } // END loop over blocks // Set up coordinate info. Box, coord, vel, force, time - SetCoordInfo( CoordinateInfo( Box(boxShape), hasPos, hasVel, hasFrc, (tpf > 0.0) ) ); + Box tngBox; + tngBox.SetupFromUcell( boxShape ); + SetCoordInfo( CoordinateInfo( tngBox, hasPos, hasVel, hasFrc, (tpf > 0.0) ) ); // Set up blocks that are actually there. blockIds_.clear(); @@ -405,9 +407,9 @@ int Traj_GmxTng::readFrame(int set, Frame& frameIn) { } // ----- Box ----------------------- if ( blockId == TNG_TRAJ_BOX_SHAPE ) { // TODO switch? - Matrix_3x3 boxShape(0.0); - convertArray(boxShape.Dptr(), (float*)values_, 9, tngfac_); - frameIn.SetBox( Box(boxShape) ); + double boxShape[9]; + convertArray(boxShape, (float*)values_, 9, tngfac_); + frameIn.ModifyBox().AssignFromUcell( boxShape ); //mprintf("DEBUG: box set %i %g %g %g\n", set, // frameIn.BoxCrd().BoxX(), // frameIn.BoxCrd().BoxY(), From 5ab8ed64db3fbc19e08f9d75ce5eb1d3a764fd5a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 10:42:43 -0500 Subject: [PATCH 092/285] Add operator to multiply by scalar --- src/Matrix_3x3.cpp | 14 ++++++++++++++ src/Matrix_3x3.h | 7 +++++++ 2 files changed, 21 insertions(+) diff --git a/src/Matrix_3x3.cpp b/src/Matrix_3x3.cpp index 7c156b52cf..d1d109c889 100644 --- a/src/Matrix_3x3.cpp +++ b/src/Matrix_3x3.cpp @@ -361,6 +361,20 @@ void Matrix_3x3::Transpose() { M_[7] = U5; } +/** Multiple all elements by scalar. */ +void Matrix_3x3::operator*=(double fac) { + for (int i = 0; i < 9; i++) + M_[i] *= fac; +} + +/** \return Matrix with all elements multiplied by a scalar. */ +Matrix_3x3 Matrix_3x3::operator*=(double fac) const { + Matrix_3x3 result; + for (int i = 0; i < 9; i++) + result[i] = M_[i] * fac; + return result; +} + // Matrix_3x3::operator*=() Matrix_3x3& Matrix_3x3::operator*=(const Matrix_3x3& rhs) { double Row[9]; diff --git a/src/Matrix_3x3.h b/src/Matrix_3x3.h index 71ef47d90c..7a2d334aa8 100644 --- a/src/Matrix_3x3.h +++ b/src/Matrix_3x3.h @@ -37,8 +37,15 @@ class Matrix_3x3 { int Diagonalize_Sort_Chirality(Vec3&,int); void Transpose(); + /// \return Matrix with rows and columns transposed. inline Matrix_3x3 Transposed() const; + /// \return Result of multiplying this matrix times given 3x3 matrix TODO split into a void and const version Matrix_3x3& operator*=(const Matrix_3x3&); + /// Multiply all elements of this matrix by scalar + void operator*=(double); + /// \return Result of multiplying this matrix times given scalar + Matrix_3x3 operator*=(double) const; + void RotationAroundZ(double, double); void RotationAroundY(double, double); void CalcRotationMatrix(Vec3 const&, double); From 3be4e4bfa491cfa06e08357fda740de9de5d9876 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 10:45:30 -0500 Subject: [PATCH 093/285] Make in-place version return ref to this object --- src/Matrix_3x3.cpp | 7 ++++--- src/Matrix_3x3.h | 4 ++-- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/src/Matrix_3x3.cpp b/src/Matrix_3x3.cpp index d1d109c889..3960939479 100644 --- a/src/Matrix_3x3.cpp +++ b/src/Matrix_3x3.cpp @@ -361,14 +361,15 @@ void Matrix_3x3::Transpose() { M_[7] = U5; } -/** Multiple all elements by scalar. */ -void Matrix_3x3::operator*=(double fac) { +/** Multiply all elements by scalar. */ +Matrix_3x3& Matrix_3x3::operator*=(double fac) { for (int i = 0; i < 9; i++) M_[i] *= fac; + return *this; } /** \return Matrix with all elements multiplied by a scalar. */ -Matrix_3x3 Matrix_3x3::operator*=(double fac) const { +Matrix_3x3 Matrix_3x3::operator*(double fac) const { Matrix_3x3 result; for (int i = 0; i < 9; i++) result[i] = M_[i] * fac; diff --git a/src/Matrix_3x3.h b/src/Matrix_3x3.h index 7a2d334aa8..689b392e0b 100644 --- a/src/Matrix_3x3.h +++ b/src/Matrix_3x3.h @@ -42,9 +42,9 @@ class Matrix_3x3 { /// \return Result of multiplying this matrix times given 3x3 matrix TODO split into a void and const version Matrix_3x3& operator*=(const Matrix_3x3&); /// Multiply all elements of this matrix by scalar - void operator*=(double); + Matrix_3x3& operator*=(double); /// \return Result of multiplying this matrix times given scalar - Matrix_3x3 operator*=(double) const; + Matrix_3x3 operator*(double) const; void RotationAroundZ(double, double); void RotationAroundY(double, double); From d9a1523785bc97d74d54d41c5d2509acd5c81dc5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 13:06:58 -0500 Subject: [PATCH 094/285] Add some debug info --- src/Box.cpp | 9 +++++++++ src/Box.h | 2 ++ 2 files changed, 11 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 54281f5f34..6745f2184d 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -175,6 +175,13 @@ bool Box::IsOrthoNormal() const { return true; } +void Box::printBoxStatus(const char* desc) const { + mprintf("DEBUG: Box: %s\n", BoxNames_[btype_]); + mprintf("DEBUG: XYZ= %12.4f %12.4f %8.3f ABG= %12.4f %12.4f %12.4f\n", + box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); + unitCell_.Print(desc); +} + // Box::SetBoxType() /** Determine box type (none/ortho/nonortho) based on box angles. */ void Box::SetBoxType() { @@ -517,6 +524,7 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); SetBoxType(); + printBoxStatus("SetupFromXyzAbg"); } // ----------------------------------------------------------------------------- @@ -563,6 +571,7 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { CalcUcellFromXyzAbg(unitCell_, btype_, box_, 1.0); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + printBoxStatus("AssignFromXyzAbg"); } /** Assign from symmetric shape matrix. */ diff --git a/src/Box.h b/src/Box.h index b3cf6d6fa5..ee0711ab83 100644 --- a/src/Box.h +++ b/src/Box.h @@ -119,6 +119,8 @@ class Box { static inline bool BadTruncOctAngle(double); static inline bool IsEq(double,double); + void printBoxStatus(const char*) const; + void SetBoxType(); /// Calculate fractional matrix from unit cell matrix. From 4a8a132900a71db62dc70be22a6c8680f7b4d407 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 13:07:27 -0500 Subject: [PATCH 095/285] Rework how box info is handled by readFrame --- src/Traj_GmxXtc.cpp | 27 +++++++++++++++++++++++---- src/Traj_GmxXtc.h | 3 +++ 2 files changed, 26 insertions(+), 4 deletions(-) diff --git a/src/Traj_GmxXtc.cpp b/src/Traj_GmxXtc.cpp index 7b41906e18..f808e18a7e 100644 --- a/src/Traj_GmxXtc.cpp +++ b/src/Traj_GmxXtc.cpp @@ -55,7 +55,12 @@ int Traj_GmxXtc::setupTrajin(FileName const& fnameIn, Topology* trajParm) Frame tmp( natoms_ ); // First frame offset is always zero frameOffsets_.push_back( 0 ); - if (readFrame(0, tmp)) return TRAJIN_ERR; + double ucell[9]; + for (int i = 0; i < 9; i++) ucell[i] = 0; + if (readXtcFrame(0, tmp, ucell)) return TRAJIN_ERR; + // Set system box + Box xtcBox; + xtcBox.SetupFromUcell( ucell ); // Determine total number of frames // FIXME in parallel every thread is doing this which is unnecessary. int nframes = TRAJIN_UNK; @@ -121,7 +126,7 @@ int Traj_GmxXtc::setupTrajin(FileName const& fnameIn, Topology* trajParm) */ closeTraj(); // Box, coords, no velocity, no force, yes time - SetCoordInfo( CoordinateInfo(tmp.BoxCrd(), true, false, false, true) ); + SetCoordInfo( CoordinateInfo(xtcBox, true, false, false, true) ); return nframes; } @@ -189,6 +194,19 @@ void Traj_GmxXtc::closeTraj() { // Traj_GmxXtc::readFrame() int Traj_GmxXtc::readFrame(int set, Frame& frameIn) { + double ucell[9]; + int err = readXtcFrame(set, frameIn, ucell); + if (err == 0) + frameIn.ModifyBox().AssignFromUcell( ucell ); + return err; +} + +/** Read coordinates and box info from specified frame from XTC file. + * \param set Frame number to read. + * \param frameIn Frame to read coords (in Ang.) into. + * \param ucell Array of length 9, will be set with X{xyz} Y{xyz} Z{xyz} in Ang. + */ +int Traj_GmxXtc::readXtcFrame(int set, Frame& frameIn, double* ucell) { if (xdr_seek(xd_, frameOffsets_[set], SEEK_SET) != 0) { mprinterr("Error: Could not seek in XTC file, frame %i\n", set+1); return 1; @@ -204,11 +222,10 @@ int Traj_GmxXtc::readFrame(int set, Frame& frameIn) { for (int kx = 0; kx < DIM; kx++) frameIn[idx++] = (double)vec_[ix][kx] * Constants::NM_TO_ANG; idx = 0; - Matrix_3x3 ucell; for (int ii = 0; ii < DIM; ii++) for (int ij = 0; ij < DIM; ij++) ucell[idx++] = (double)box_[ii][ij] * Constants::NM_TO_ANG; - frameIn.SetBox( Box(ucell) ); + //ucell.Print("GmxRead"); return 0; } @@ -220,8 +237,10 @@ int Traj_GmxXtc::writeFrame(int set, Frame const& frameOut) { else time = (float)(dt_ * (double)set); //Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); + frameOut.BoxCrd().UnitCell().Print("GmxWrite"); Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell(); Ucell *= Constants::ANG_TO_NM; + Ucell.Print("GmxWriteConv"); int idx = 0; for (int ii = 0; ii < DIM; ii++) for (int ij = 0; ij < DIM; ij++) diff --git a/src/Traj_GmxXtc.h b/src/Traj_GmxXtc.h index 2e1cc4f06e..5f2ea3a79b 100644 --- a/src/Traj_GmxXtc.h +++ b/src/Traj_GmxXtc.h @@ -37,6 +37,9 @@ class Traj_GmxXtc : public TrajectoryIO { void parallelCloseTraj(); # endif # ifndef NO_XDRFILE + /// Read coordinates and box info from XTC file + int readXtcFrame(int,Frame&,double*); + std::vector frameOffsets_; ///< Frame offsets for reading XDRFILE* xd_; ///< Hold XDR file metadata rvec* vec_; ///< Temporary location for holding XDR frame data From daf1db2ccf7004e299e8193c06facd995a75f4a8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 14:56:07 -0500 Subject: [PATCH 096/285] Remove extra step --- src/Traj_GmxXtc.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/Traj_GmxXtc.cpp b/src/Traj_GmxXtc.cpp index f808e18a7e..454cd4309d 100644 --- a/src/Traj_GmxXtc.cpp +++ b/src/Traj_GmxXtc.cpp @@ -237,10 +237,8 @@ int Traj_GmxXtc::writeFrame(int set, Frame const& frameOut) { else time = (float)(dt_ * (double)set); //Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); - frameOut.BoxCrd().UnitCell().Print("GmxWrite"); - Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell(); - Ucell *= Constants::ANG_TO_NM; - Ucell.Print("GmxWriteConv"); + Matrix_3x3 Ucell = frameOut.BoxCrd().UnitCell() * Constants::ANG_TO_NM; + //Ucell *= Constants::ANG_TO_NM; int idx = 0; for (int ii = 0; ii < DIM; ii++) for (int ij = 0; ij < DIM; ij++) From d061b952312217ace3ad28bbcd7a592870347e1d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 17:23:36 -0500 Subject: [PATCH 097/285] Set unset args from other args --- src/BoxArgs.cpp | 42 +++++++++++++++++++++++++++++++++++++++++- src/BoxArgs.h | 4 +++- 2 files changed, 44 insertions(+), 2 deletions(-) diff --git a/src/BoxArgs.cpp b/src/BoxArgs.cpp index d90bd1ee5a..7f1a8da62a 100644 --- a/src/BoxArgs.cpp +++ b/src/BoxArgs.cpp @@ -79,9 +79,49 @@ void BoxArgs::PrintXyzAbg() const { mprintf("\n"); } +/** Used to set an empty param1 from the other params. */ +int BoxArgs::SetEmptyInfo(const char* str1, double& param1, + const char* str2, double param2, + const char* str3, double param3) +{ + mprintf("Warning: Box %s is empty.", str1); + if (param2 > 0) { + mprintf(" Setting from %s (%f)\n", str2, param2); + param1 = param2; + return 0; + } else if (param3 > 0) { + mprintf(" Setting from %s (%f)\n", str3, param3); + param1 = param3; + return 0; + } + mprintf("\n"); + mprinterr("Error: Nothing available to set box %s\n", str1); + return 1; +} + /** Set any values in xyz abg array not already set with info from box. */ -void BoxArgs::SetMissingInfo(Box const& boxIn) { +int BoxArgs::SetMissingInfo(Box const& boxIn) { for (int i = 0; i < 6; i++) { if (!setVar_[i]) xyzabg_[i] = boxIn.Param((Box::ParamType)i); } + if (xyzabg_[Box::X] <= 0) { + if (SetEmptyInfo("X", xyzabg_[Box::X], "Y", xyzabg_[Box::Y], "Z", xyzabg_[Box::Z])) return 1; + } + if (xyzabg_[Box::Y] <= 0) { + if (SetEmptyInfo("Y", xyzabg_[Box::Y], "X", xyzabg_[Box::X], "Z", xyzabg_[Box::Z])) return 1; + } + if (xyzabg_[Box::Z] <= 0) { + if (SetEmptyInfo("Z", xyzabg_[Box::Z], "X", xyzabg_[Box::X], "Y", xyzabg_[Box::Y])) return 1; + } + if (xyzabg_[Box::ALPHA] <= 0) { + if (SetEmptyInfo("alpha", xyzabg_[Box::ALPHA], "beta", xyzabg_[Box::BETA], "gamma", xyzabg_[Box::GAMMA])) return 1; + } + if (xyzabg_[Box::BETA] <= 0) { + if (SetEmptyInfo("beta", xyzabg_[Box::BETA], "alpha", xyzabg_[Box::ALPHA], "gamma", xyzabg_[Box::GAMMA])) return 1; + } +if (xyzabg_[Box::GAMMA] <= 0) { + if (SetEmptyInfo("gamma", xyzabg_[Box::GAMMA], "alpha", xyzabg_[Box::ALPHA], "beta", xyzabg_[Box::BETA])) return 1; + } + + return 0; } diff --git a/src/BoxArgs.h b/src/BoxArgs.h index 895d243e05..02f25c2849 100644 --- a/src/BoxArgs.h +++ b/src/BoxArgs.h @@ -17,12 +17,14 @@ class BoxArgs { /// Set all angles to given value void SetAngles(double); /// Set info not already set from given box - void SetMissingInfo(Box const&); + int SetMissingInfo(Box const&); /// Print info that has been set to STDOUT void PrintXyzAbg() const; /// \return Pointer to XYZ ABG array const double* XyzAbg() const { return xyzabg_; } private: + static int SetEmptyInfo(const char*, double&, const char*, double, const char*, double); + double xyzabg_[6]; ///< Hold box information to be set. bool setVar_[6]; ///< If true, that part of the xyzabg_ array has been set. }; From cbaafea660d6f9c8cdae6168a948d547afc8869e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 20 Dec 2020 19:09:03 -0500 Subject: [PATCH 098/285] Add debug --- src/BoxArgs.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/BoxArgs.cpp b/src/BoxArgs.cpp index d90bd1ee5a..1b536a57e3 100644 --- a/src/BoxArgs.cpp +++ b/src/BoxArgs.cpp @@ -83,5 +83,6 @@ void BoxArgs::PrintXyzAbg() const { void BoxArgs::SetMissingInfo(Box const& boxIn) { for (int i = 0; i < 6; i++) { if (!setVar_[i]) xyzabg_[i] = boxIn.Param((Box::ParamType)i); + if (!setVar_[i]) mprintf("DEBUG: SetMissingInfo param %i boxIn= %12.4f\n", i, boxIn.Param((Box::ParamType)i)); } } From 906f4218955379fdce4c997288622beea284829a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 21 Dec 2020 10:29:09 -0500 Subject: [PATCH 099/285] Check result of SetMissingInfo --- src/Action_Box.cpp | 3 ++- src/Exec_ParmBox.cpp | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/Action_Box.cpp b/src/Action_Box.cpp index 63c82c27b7..b1e5dae9d7 100644 --- a/src/Action_Box.cpp +++ b/src/Action_Box.cpp @@ -87,7 +87,8 @@ Action::RetType Action_Box::Setup(ActionSetup& setup) { } else { // SET, AUTO // Fill in missing box information from current box - boxArgs_.SetMissingInfo( setup.CoordInfo().TrajBox() ); + if (boxArgs_.SetMissingInfo( setup.CoordInfo().TrajBox() )) + return Action::ERR; Box pbox; pbox.SetupFromXyzAbg( boxArgs_.XyzAbg() ); mprintf("\tNew box type is %s\n", pbox.TypeName() ); diff --git a/src/Exec_ParmBox.cpp b/src/Exec_ParmBox.cpp index 7518136e38..20a784dbbc 100644 --- a/src/Exec_ParmBox.cpp +++ b/src/Exec_ParmBox.cpp @@ -27,7 +27,7 @@ Exec::RetType Exec_ParmBox::Execute(CpptrajState& State, ArgList& argIn) { mprintf("\tRemoving box information from parm %i:%s\n", parm->Pindex(), parm->c_str()); else { // Fill in missing parm box information from specified parm - boxArgs.SetMissingInfo( parm->ParmBox() ); + if (boxArgs.SetMissingInfo( parm->ParmBox() )) return CpptrajState::ERR; pbox.SetupFromXyzAbg( boxArgs.XyzAbg() ); } parm->SetParmBox( pbox ); From 3a155ae28c6d1bcf1b4273f9dd04b64efa664eb2 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 21 Dec 2020 10:49:14 -0500 Subject: [PATCH 100/285] Add more debug info --- src/Box.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 6745f2184d..40a946c2d5 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -481,6 +481,7 @@ void Box::SetupFromShapeMatrix(const double* shape) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); SetBoxType(); + printBoxStatus("SetupFromShapeMatrix"); } /** Set up Xyz Abg array and frac cell from unit cell. */ @@ -492,6 +493,7 @@ void Box::SetupFromUcell(const double* ucell) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); SetBoxType(); + printBoxStatus("SetupFromUcell"); } /** Set unit cell and fractional cell from XYZ ABG parameters. */ @@ -508,6 +510,7 @@ void Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); SetBoxType(); + printBoxStatus("SetupFromXyzAbgIndividual"); } /** Set unit cell and fractional cell from XYZ ABG array. */ @@ -537,6 +540,7 @@ void Box::AssignFromUcell(const double* ucell) { CalcXyzAbgFromUcell(box_, unitCell_); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + printBoxStatus("AssignFromUcell"); } /** Assign from XYZ ABG parameters. */ @@ -551,6 +555,7 @@ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb CalcUcellFromXyzAbg(unitCell_, box_); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + printBoxStatus("AssignFromXyzAbgIndividual"); } /** Assign from XYZ ABG array. */ @@ -591,6 +596,7 @@ void Box::AssignFromShapeMatrix(const double* shape) { CalcXyzAbgFromShape(box_, shape); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); + printBoxStatus("AssignFromShapeMatrix"); } // ----------------------------------------------------------------------------- From 9f579cb658cef1f994d2ae97ab1c06ad2e293cd1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 21 Dec 2020 11:25:32 -0500 Subject: [PATCH 101/285] Add test for extended metadata in COORDS sets --- test/Test_CreateCrd/RunTest.sh | 16 +++++++++++++++- test/Test_CreateCrd/mremd.nc.save | Bin 0 -> 17432 bytes 2 files changed, 15 insertions(+), 1 deletion(-) create mode 100644 test/Test_CreateCrd/mremd.nc.save diff --git a/test/Test_CreateCrd/RunTest.sh b/test/Test_CreateCrd/RunTest.sh index 922e26883e..659be8cf96 100755 --- a/test/Test_CreateCrd/RunTest.sh +++ b/test/Test_CreateCrd/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 +CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 mremd.nc INPUT="-i create.in" TESTNAME='COORDS creation tests' @@ -88,6 +88,20 @@ EOF DoTest crd3.dat crd4.dat fi +# Test that extended traj info is preserved +# NOTE: We compare against a save instead of the original trajectory since +# data that was originally double (temp0, cell_lengths, etc) +# loses precision when converted to float. +UNITNAME='COORDS test storing frame metadata' +cat > create.in <Az)cMH-Af*>d&qNwmJP(T4Gm5>w=Q3;WdQo6eZq(N-#hPmxd?C$PH z(ck8c@0{=auJhOT&UNi)&wlorwP)7ETC?sowlnMm`1tt5|8OOwbZ-`_RbH zn4s9u5bdGI(BRmpm_+WqL{N0}vhZN8p8u@GP#Ga|wwdY9Ww;~~9TOGCHESq8^iCxB zpZtcNrT_JAerU}9)drFI6HUw}n3xUGNZ3Y2#)n1@v0pLt{6G22{nz{d&gLI>n}{{6~&Y zP?Wp>_kI~F|8IUnBt!N47wxbYTwWqLDk>%!CD6H&pI_tAi-lJu6~k z{?XrDp9$*@72;SA(F?_fMnwOkW&ic<|Ba9E($Hn`;r|>TL;X8ce=dm+6_@Z4d z{e%PD;LmwU)5+3}I#tgM#DE%*G#3ys_{^xicYV*J3GgS2dlGhjR z`JeRvH8zL7@sDviMEtKb^q=fM^TU2{_kWgI78)5AyLd>*|E|~2cm6lI{CD{d@mJw4 zE{XHFABlg=A+8R~{@G{$<~Kz5zwr|e2@Q)0{pZB_@BF-0CMI#k{?XUNf))nz1uctS z%uUDGAnmZAh=?FQhZj0LN`AKisZOSFIQ5mXK0ZTw|8F=5y{DYhhmmD_4HKrfQIVq> z3I$_e8mdC89=$-W;CC3dw^HGuYQ)`MkJ0+pRK<54F>-@2oc@5as!9-IQV#vr_mo{_ z0ndp=P#X7~3gsSR){(nVekw=tb}!(X`4iFx+bGKB6{am;1(D-VDA6VdCd*zzY}zbZ zaB2#sE(ru*;%D-pRJhzV#jvI>vi7urj}0ID9kzl@s+HmTJehrnd`i>BULks_Bm@Rm z(m0_5NcbrNz6#gwhkPy&6dFO@nlQCS@(NMuy&Hi0^(v1u>Tq`qm7? 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Roe" Date: Mon, 21 Dec 2020 11:26:01 -0500 Subject: [PATCH 102/285] Fix debug info --- src/Box.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Box.cpp b/src/Box.cpp index 40a946c2d5..e34eaeac4c 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -176,7 +176,7 @@ bool Box::IsOrthoNormal() const { } void Box::printBoxStatus(const char* desc) const { - mprintf("DEBUG: Box: %s\n", BoxNames_[btype_]); + mprintf("DEBUG: [%s] Box: %s\n", desc, BoxNames_[btype_]); mprintf("DEBUG: XYZ= %12.4f %12.4f %8.3f ABG= %12.4f %12.4f %12.4f\n", box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); unitCell_.Print(desc); From 463809ad4abda85f5e204b6c9a351273bc7682ce Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 21 Dec 2020 11:53:04 -0500 Subject: [PATCH 103/285] Make any zero lengths/angles an error message --- src/Box.cpp | 45 +++++++++++++++++++++++++++------------------ src/Box.h | 3 +++ 2 files changed, 30 insertions(+), 18 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index e34eaeac4c..b04e26d6de 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -142,6 +142,8 @@ const char* Box::BoxNames_[] = { "None", "Orthogonal", "Trunc. Oct.", "Rhombic Dodec.", "Non-orthogonal" }; +const char* Box::ParamStr_[] = { "X", "Y", "Z", "alpha", "beta", "gamma" }; + // ----------------------------------------------------------------------------- bool Box::IsTruncOct(double angle) { return (angle > TruncOctMin_ && angle < TruncOctMax_); @@ -183,24 +185,29 @@ void Box::printBoxStatus(const char* desc) const { } // Box::SetBoxType() -/** Determine box type (none/ortho/nonortho) based on box angles. */ +/** Determine box type (none/ortho/nonortho) based on box angles. It is + * expected that if this routine is called, valid box information is present. + * If not, this is an error. + */ void Box::SetBoxType() { - btype_ = NONORTHO; - // TODO error if any of box is zero? - bool noLengths = (box_[0] < Constants::SMALL && - box_[1] < Constants::SMALL && - box_[2] < Constants::SMALL); - bool noAngles = ( box_[3] <= 0 && box_[4] <= 0 && box_[5] <= 0); - if ( noLengths ) { - // No lengths, no box - btype_ = NOBOX; - if (!noAngles) - mprintf("Warning: Box length(s) <= 0.0; setting box to NONE.\n"); - } else if ( noAngles ) { - // No angles, no box - mprintf("Warning: Box angle(s) <= 0.0; setting box to NONE.\n"); - btype_ = NOBOX; - } else if (box_[3] == 90.0 && box_[4] == 90.0 && box_[5] == 90.0) + btype_ = NOBOX; + // Check for invalid lengths/angles + bool hasZeros = false; + for (int i = 0; i < 3; i++) { + if (box_[i] < Constants::SMALL) { + mprinterr("Error: Box %s vector length is zero.\n", ParamStr_[i]); + hasZeros = true; + } + } + for (int i = 3; i < 6; i++) { + if (box_[i] < Constants::SMALL) { + mprinterr("Error: Box %s angle is zero.\n", ParamStr_[i]); + hasZeros = true; + } + } + if (hasZeros) return; + // Check Angles + if (box_[3] == 90.0 && box_[4] == 90.0 && box_[5] == 90.0) // All 90, orthogonal btype_ = ORTHO; else if ( IsTruncOct( box_[3] ) && IsTruncOct( box_[4] ) && IsTruncOct( box_[5] ) ) @@ -210,9 +217,11 @@ void Box::SetBoxType() { // 60/90/60, rhombic dodecahedron btype_ = RHOMBIC; else + // Everything else; non-orthogonal btype_ = NONORTHO; //if (debug_>0) mprintf("\tBox type is %s (beta=%lf)\n",TypeName(), box_[4]); + // Extra checks if (btype_ == TRUNCOCT) { // Check for low-precision truncated octahedron angles. if ( BadTruncOctAngle(box_[3]) || BadTruncOctAngle(box_[4]) || BadTruncOctAngle(box_[5]) ) @@ -562,7 +571,7 @@ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb void Box::AssignFromXyzAbg(const double* xyzabg) { // Sanity check if (btype_ == NOBOX) { - mprinterr("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); + mprintf("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); return; } box_[0] = xyzabg[0]; diff --git a/src/Box.h b/src/Box.h index ee0711ab83..d9d1cbb854 100644 --- a/src/Box.h +++ b/src/Box.h @@ -114,7 +114,10 @@ class Box { static const double TruncOctMin_; static const double TruncOctMax_; static const double TruncOctEps_; + /// Names corresponding to BoxType static const char* BoxNames_[]; + /// Names corresponding to ParamType + static const char* ParamStr_[]; static inline bool BadTruncOctAngle(double); static inline bool IsEq(double,double); From 4bde7268c8c90ba0db4be65d00d194ab60cc55ce Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 21 Dec 2020 13:38:53 -0500 Subject: [PATCH 104/285] Make SetBoxType() const, have it return box type --- src/Box.cpp | 27 ++++++++++++++------------- src/Box.h | 6 ++++-- 2 files changed, 18 insertions(+), 15 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index b04e26d6de..4adb0cde06 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -189,8 +189,7 @@ void Box::printBoxStatus(const char* desc) const { * expected that if this routine is called, valid box information is present. * If not, this is an error. */ -void Box::SetBoxType() { - btype_ = NOBOX; +Box::BoxType Box::SetBoxType() const { // Check for invalid lengths/angles bool hasZeros = false; for (int i = 0; i < 3; i++) { @@ -205,30 +204,31 @@ void Box::SetBoxType() { hasZeros = true; } } - if (hasZeros) return; + if (hasZeros) return NOBOX; // Check Angles + BoxType boxType; if (box_[3] == 90.0 && box_[4] == 90.0 && box_[5] == 90.0) // All 90, orthogonal - btype_ = ORTHO; + boxType = ORTHO; else if ( IsTruncOct( box_[3] ) && IsTruncOct( box_[4] ) && IsTruncOct( box_[5] ) ) // All 109.47, truncated octahedron - btype_ = TRUNCOCT; + boxType = TRUNCOCT; else if ( IsEq(box_[3],60.0) && IsEq(box_[4],90.0) && IsEq(box_[5],60.0) ) // 60/90/60, rhombic dodecahedron - btype_ = RHOMBIC; + boxType = RHOMBIC; else // Everything else; non-orthogonal - btype_ = NONORTHO; + boxType = NONORTHO; //if (debug_>0) mprintf("\tBox type is %s (beta=%lf)\n",TypeName(), box_[4]); // Extra checks - if (btype_ == TRUNCOCT) { + if (boxType == TRUNCOCT) { // Check for low-precision truncated octahedron angles. if ( BadTruncOctAngle(box_[3]) || BadTruncOctAngle(box_[4]) || BadTruncOctAngle(box_[5]) ) mprintf("Warning: Low precision truncated octahedron angles detected (%g vs %g).\n" "Warning: If desired, the 'box' command can be used during processing\n" "Warning: to set higher-precision angles.\n", box_[4], TRUNCOCTBETA_); - } else if (btype_ == NONORTHO) { + } else if (boxType == NONORTHO) { // Check for skewed box. const double boxFactor = 0.5005; double Xaxis_X = box_[0]; @@ -244,6 +244,7 @@ void Box::SetBoxType() { "Warning: Images and imaged distances may not be the absolute minimum.\n"); } } + return boxType; } // Box::SetNoBox() @@ -489,7 +490,7 @@ void Box::SetupFromShapeMatrix(const double* shape) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - SetBoxType(); + btype_ = SetBoxType(); printBoxStatus("SetupFromShapeMatrix"); } @@ -501,7 +502,7 @@ void Box::SetupFromUcell(const double* ucell) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - SetBoxType(); + btype_ = SetBoxType(); printBoxStatus("SetupFromUcell"); } @@ -518,7 +519,7 @@ void Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - SetBoxType(); + btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbgIndividual"); } @@ -535,7 +536,7 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - SetBoxType(); + btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbg"); } diff --git a/src/Box.h b/src/Box.h index d9d1cbb854..4f4677d45c 100644 --- a/src/Box.h +++ b/src/Box.h @@ -32,6 +32,7 @@ class Box { /// Remove all box information void SetNoBox(); + // Setup routines; will set the box type and perform checks. void SetupFromShapeMatrix(const double*); void SetupFromUcell(const double*); @@ -42,6 +43,7 @@ class Box { void SetupFromXyzAbg(const double*); + // Assign routines; just assign box lengths, not type; no checks. void AssignFromUcell(const double*); void AssignFromXyzAbg(double,double,double,double,double,double); @@ -123,8 +125,8 @@ class Box { static inline bool IsEq(double,double); void printBoxStatus(const char*) const; - - void SetBoxType(); + /// \return The box type based on angles; performs sanity checks. + BoxType SetBoxType() const; /// Calculate fractional matrix from unit cell matrix. static inline double CalcFracFromUcell(Matrix_3x3&, Matrix_3x3 const&); From 4f49260c29b73176448194e2fadfa7de2abac232 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 09:48:46 -0500 Subject: [PATCH 105/285] Have SetupFromX routines return 1 if box was somehow invalid, 0 otherwise. Report zeros as warnings, up to calling routines to throw an error. --- src/Box.cpp | 20 ++++++++++++++------ src/Box.h | 10 +++++----- 2 files changed, 19 insertions(+), 11 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 4adb0cde06..687fd71524 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -194,13 +194,13 @@ Box::BoxType Box::SetBoxType() const { bool hasZeros = false; for (int i = 0; i < 3; i++) { if (box_[i] < Constants::SMALL) { - mprinterr("Error: Box %s vector length is zero.\n", ParamStr_[i]); + mprintf("Warning: Box %s vector length is zero.\n", ParamStr_[i]); hasZeros = true; } } for (int i = 3; i < 6; i++) { if (box_[i] < Constants::SMALL) { - mprinterr("Error: Box %s angle is zero.\n", ParamStr_[i]); + mprintf("Warning: Box %s angle is zero.\n", ParamStr_[i]); hasZeros = true; } } @@ -473,7 +473,7 @@ void Box::CalcShapeFromXyzAbg(double* shape, const double* box) // Setup routines /** Set unit cell, fractional cell, and XYZ ABG array from shape matrix. */ -void Box::SetupFromShapeMatrix(const double* shape) { +int Box::SetupFromShapeMatrix(const double* shape) { unitCell_[0] = shape[0]; unitCell_[1] = shape[1]; unitCell_[2] = shape[3]; @@ -492,10 +492,12 @@ void Box::SetupFromShapeMatrix(const double* shape) { btype_ = SetBoxType(); printBoxStatus("SetupFromShapeMatrix"); + if (btype_ == NOBOX) return 1; + return 0; } /** Set up Xyz Abg array and frac cell from unit cell. */ -void Box::SetupFromUcell(const double* ucell) { +int Box::SetupFromUcell(const double* ucell) { std::copy(ucell, ucell+9, unitCell_.Dptr()); CalcXyzAbgFromUcell(box_, unitCell_); @@ -504,10 +506,12 @@ void Box::SetupFromUcell(const double* ucell) { btype_ = SetBoxType(); printBoxStatus("SetupFromUcell"); + if (btype_ == NOBOX) return 1; + return 0; } /** Set unit cell and fractional cell from XYZ ABG parameters. */ -void Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { +int Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { box_[0] = bx; box_[1] = by; box_[2] = bz; @@ -521,10 +525,12 @@ void Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbgIndividual"); + if (btype_ == NOBOX) return 1; + return 0; } /** Set unit cell and fractional cell from XYZ ABG array. */ -void Box::SetupFromXyzAbg(const double* xyzabg) { +int Box::SetupFromXyzAbg(const double* xyzabg) { box_[0] = xyzabg[0]; box_[1] = xyzabg[1]; box_[2] = xyzabg[2]; @@ -538,6 +544,8 @@ void Box::SetupFromXyzAbg(const double* xyzabg) { btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbg"); + if (btype_ == NOBOX) return 1; + return 0; } // ----------------------------------------------------------------------------- diff --git a/src/Box.h b/src/Box.h index 4f4677d45c..1eb136703b 100644 --- a/src/Box.h +++ b/src/Box.h @@ -33,15 +33,15 @@ class Box { void SetNoBox(); // Setup routines; will set the box type and perform checks. - void SetupFromShapeMatrix(const double*); + int SetupFromShapeMatrix(const double*); - void SetupFromUcell(const double*); + int SetupFromUcell(const double*); - void SetupFromUcell(Matrix_3x3 const& ucell) { SetupFromUcell(ucell.Dptr()); } + int SetupFromUcell(Matrix_3x3 const& ucell) { return SetupFromUcell(ucell.Dptr()); } - void SetupFromXyzAbg(double,double,double,double,double,double); + int SetupFromXyzAbg(double,double,double,double,double,double); - void SetupFromXyzAbg(const double*); + int SetupFromXyzAbg(const double*); // Assign routines; just assign box lengths, not type; no checks. void AssignFromUcell(const double*); From 3597b93161dec9d3f2854ba3b559c20af914deca Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 09:49:50 -0500 Subject: [PATCH 106/285] Disable netcdf box if cell variables appear empty --- src/NetcdfFile.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/NetcdfFile.cpp b/src/NetcdfFile.cpp index f014939cdf..c5db4f0891 100644 --- a/src/NetcdfFile.cpp +++ b/src/NetcdfFile.cpp @@ -441,7 +441,13 @@ int NetcdfFile::SetupBox() { } if (ncdebug_ > 0) mprintf("\tNetCDF Box: XYZ={%f %f %f} ABG={%f %f %f}\n", boxCrd[0], boxCrd[1], boxCrd[2], boxCrd[3], boxCrd[4], boxCrd[5]); - nc_box_.SetupFromXyzAbg( boxCrd ); + if (nc_box_.SetupFromXyzAbg( boxCrd )) { + mprintf("Warning: NetCDF file unit cell variables appear to be empty; disabling box.\n"); + cellLengthVID_ = -1; + cellAngleVID_ = -1; + nc_box_.SetNoBox(); + return -1; + } return 0; } // No box information From 892fa6d956ad24c3fc11015c31af77b5ae407be8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 09:55:38 -0500 Subject: [PATCH 107/285] Do not try to read CRYST1 info in readFrame if it previously seemed invalid --- src/Traj_PDBfile.cpp | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/Traj_PDBfile.cpp b/src/Traj_PDBfile.cpp index 809e4d6415..6651bcec6c 100644 --- a/src/Traj_PDBfile.cpp +++ b/src/Traj_PDBfile.cpp @@ -112,7 +112,10 @@ int Traj_PDBfile::setupTrajin(FileName const& fname, Topology* trajParm) // Read in box information double box_crd[6]; file_.pdb_Box_verbose( box_crd ); - boxInfo.SetupFromXyzAbg( box_crd ); + if (boxInfo.SetupFromXyzAbg( box_crd )) { + mprintf("Warning: Box information in PDB appears invalid; disabling box.\n"); + boxInfo.SetNoBox(); + } } // Skip non-ATOM records if (file_.RecType() != PDBfile::ATOM) continue; @@ -198,7 +201,7 @@ int Traj_PDBfile::readFrame(int set, Frame& frameIn) while (atom < pdbAtom_) { if ( file_.NextRecord() == PDBfile::END_OF_FILE ) return 1; // Skip non-ATOM records - if ( file_.RecType() == PDBfile::CRYST1 ) { + if ( file_.RecType() == PDBfile::CRYST1 && frameIn.BoxCrd().HasBox() ) { double xyzabg[6]; file_.pdb_Box_terse( xyzabg ); frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); From 7afc5707fda2283cafa418282e2a44daf0a2d0d5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 10:05:42 -0500 Subject: [PATCH 108/285] Turns out you can preserve unit cell info better as XYZ ABG than unit cell vectors in float (as long as vectors are properly aligned). --- src/DataSet_Coords_CRD.cpp | 22 +++++++++++++++++++--- 1 file changed, 19 insertions(+), 3 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 5325bad0b6..9a9cc3ecdb 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -1,6 +1,7 @@ #include "DataSet_Coords_CRD.h" #include "CpptrajStdio.h" #include "StringRoutines.h" // ByteString +#include // std::copy /** CONSTRUCTOR */ DataSet_Coords_CRD::DataSet_Coords_CRD() : @@ -70,7 +71,17 @@ static inline void FrameToArray(CompactFrameArray& frames_, Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::POSITION)) frames_.SetFromDblPtr(fIn.xAddress(), CoordinateInfo::POSITION); if (frames_.HasComponent(CoordinateInfo::VELOCITY)) frames_.SetFromDblPtr(fIn.vAddress(), CoordinateInfo::VELOCITY); if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.SetFromDblPtr(fIn.fAddress(), CoordinateInfo::FORCE); - if (frames_.HasComponent(CoordinateInfo::BOX)) frames_.SetFromDblPtr(fIn.BoxCrd().UnitCell().Dptr(), CoordinateInfo::BOX); + if (frames_.HasComponent(CoordinateInfo::BOX)) { + // Prefer storing XYZ ABG if possible; loses less info, especially when converting to float. + if (fIn.BoxCrd().IsNormal()) { + double dtmp[9]; + std::copy(fIn.BoxCrd().XyzPtr(), fIn.BoxCrd().XyzPtr()+6, dtmp); + std::fill(dtmp+6, dtmp+9, 0); + frames_.SetFromDblPtr(dtmp, CoordinateInfo::BOX); + } else { + frames_.SetFromDblPtr(fIn.BoxCrd().UnitCell().Dptr(), CoordinateInfo::BOX); + } + } if (frames_.HasComponent(CoordinateInfo::TEMPERATURE)) frames_.SetFromDblVal(fIn.Temperature(), CoordinateInfo::TEMPERATURE); if (frames_.HasComponent(CoordinateInfo::PH)) frames_.SetFromDblVal(fIn.pH(), CoordinateInfo::PH); if (frames_.HasComponent(CoordinateInfo::REDOX)) frames_.SetFromDblVal(fIn.RedOx(), CoordinateInfo::REDOX); @@ -97,10 +108,15 @@ void DataSet_Coords_CRD::SetCRD(int idx, Frame const& fIn) { /** Non-coord-related array to Frame */ static inline void ArrayToFrame(int idx, Frame& fOut, CompactFrameArray const& frames_) { - double dtmp[9]; if (frames_.HasComponent(CoordinateInfo::BOX)) { + double dtmp[9]; frames_.GetToDblPtr(dtmp, idx, CoordinateInfo::BOX); - fOut.ModifyBox().SetupFromUcell( dtmp ); + // Box may be stored as XYZ ABG or unit cell vectors. If last three elements are all zero + // it is the former, otherwise the latter. + if (dtmp[6] != 0 || dtmp[7] != 0 || dtmp[8] != 0) + fOut.ModifyBox().SetupFromUcell( dtmp ); + else + fOut.ModifyBox().SetupFromXyzAbg( dtmp ); } if (frames_.HasComponent(CoordinateInfo::TEMPERATURE)) fOut.SetTemperature(frames_.GetVal(idx, CoordinateInfo::TEMPERATURE)); if (frames_.HasComponent(CoordinateInfo::PH)) fOut.Set_pH(frames_.GetVal(idx, CoordinateInfo::PH)); From b4b4728db9746af916fac3c2a220bbc7fb27dbbe Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 11:13:52 -0500 Subject: [PATCH 109/285] Add some more checks for debugging --- src/Box.cpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 687fd71524..18703fcd51 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -553,6 +553,12 @@ int Box::SetupFromXyzAbg(const double* xyzabg) { /** Assign Xyz Abg array and frac cell from unit cell. */ void Box::AssignFromUcell(const double* ucell) { + // Sanity check + if (btype_ == NOBOX) { + mprintf("Internal Error: AssignFromUcell(): No box has been set.\n"); + return; + } + std::copy(ucell, ucell+9, unitCell_.Dptr()); CalcXyzAbgFromUcell(box_, unitCell_); @@ -563,6 +569,12 @@ void Box::AssignFromUcell(const double* ucell) { /** Assign from XYZ ABG parameters. */ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { + // Sanity check + if (btype_ == NOBOX) { + mprintf("Internal Error: AssignFromXyzAbgIndividual(): No box has been set.\n"); + return; + } + box_[0] = bx; box_[1] = by; box_[2] = bz; @@ -583,6 +595,7 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { mprintf("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); return; } + box_[0] = xyzabg[0]; box_[1] = xyzabg[1]; box_[2] = xyzabg[2]; @@ -599,6 +612,12 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { /** Assign from symmetric shape matrix. */ void Box::AssignFromShapeMatrix(const double* shape) { + // Sanity check + if (btype_ == NOBOX) { + mprintf("Internal Error: AssignFromShapeMatrix(): No box has been set.\n"); + return; + } + unitCell_[0] = shape[0]; unitCell_[1] = shape[1]; unitCell_[2] = shape[3]; From c11b48af3f72de6f1b0f82a5b0a6642220ba488f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 13:14:55 -0500 Subject: [PATCH 110/285] Add check of netcdf time variable: if first 2 values are zero this is probably a bad time var from older cpptraj, ignore. --- src/NetcdfFile.cpp | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/src/NetcdfFile.cpp b/src/NetcdfFile.cpp index c5db4f0891..2435db6976 100644 --- a/src/NetcdfFile.cpp +++ b/src/NetcdfFile.cpp @@ -295,6 +295,21 @@ int NetcdfFile::SetupTime() { if (time == NC_FILL_FLOAT) { mprintf("Warning: NetCDF file time variable defined but empty. Disabling.\n"); timeVID_ = -1; + } else { + // If first 2 values are 0, this is another indication of a bad time variable. + if (ncframe_ > 1) { + float time1; + start_[0] = 1; + if (NC::CheckErr(nc_get_vara_float(ncid_, timeVID_, start_, count_, &time1))) { + mprinterr("Error: Getting second time value for NetCDF file.\n"); + return -1; + } + if (time1 == 0 && time1 == time) + { + mprintf("Warning: NetCDF file time variable defined but all zero. Disabling.\n"); + timeVID_ = -1; + } + } } } return 0; From ab1ede0cc4eadb44f32c81639a87aaac003c6fd4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 22 Dec 2020 19:39:48 -0500 Subject: [PATCH 111/285] Use Assign instead of Setup --- src/DataSet_Coords_CRD.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 9a9cc3ecdb..7f0262e086 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -114,9 +114,9 @@ static inline void ArrayToFrame(int idx, Frame& fOut, CompactFrameArray const& f // Box may be stored as XYZ ABG or unit cell vectors. If last three elements are all zero // it is the former, otherwise the latter. if (dtmp[6] != 0 || dtmp[7] != 0 || dtmp[8] != 0) - fOut.ModifyBox().SetupFromUcell( dtmp ); + fOut.ModifyBox().AssignFromUcell( dtmp ); else - fOut.ModifyBox().SetupFromXyzAbg( dtmp ); + fOut.ModifyBox().AssignFromXyzAbg( dtmp ); } if (frames_.HasComponent(CoordinateInfo::TEMPERATURE)) fOut.SetTemperature(frames_.GetVal(idx, CoordinateInfo::TEMPERATURE)); if (frames_.HasComponent(CoordinateInfo::PH)) fOut.Set_pH(frames_.GetVal(idx, CoordinateInfo::PH)); From 360f7492ccc5acbbd785e68355e847dfcb84927e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 23 Dec 2020 09:35:13 -0500 Subject: [PATCH 112/285] Ensure actual file names are printed for NcTest() (instead of the temporary ncdump output files) --- test/MasterTest.sh | 38 ++++++++++++++++++++++++-------------- 1 file changed, 24 insertions(+), 14 deletions(-) diff --git a/test/MasterTest.sh b/test/MasterTest.sh index 79d6d8e56f..77290a766e 100644 --- a/test/MasterTest.sh +++ b/test/MasterTest.sh @@ -75,6 +75,8 @@ CHECKERR=0 # Total errors this test from CheckEnv routine. TESTNAME='' # Current test name for Requires routine. UNITNAME='' # Current unit name for CheckFor routine. DESCRIP='' # Current test/unit name for CheckEnv routine. +FNC1='' # First file to NcTest(); for output in DoTest() +FNC2='' # Second file to NcTest(); for output in DoTest() # ============================================================================== # TestHeader() @@ -155,6 +157,14 @@ DoTest() { # First two arguments are files to compare. F1=$1 ; shift F2=$1 ; shift + # Names for output + if [ "$F1" = 'nc0.save' -a "$F2" = 'nc0' ] ; then + FNAME1=$FNC1 + FNAME2=$FNC2 + else + FNAME1=$F1 + FNAME2=$F2 + fi # Process remaining arguments. USE_NDIFF=0 while [ ! -z "$1" ] ; do @@ -171,7 +181,7 @@ DoTest() { else if [ ! -z "$CPPTRAJ_DACDIF" ] ; then # Print AT test header. - echo "diffing $F1 with $F2" + echo "diffing $FNAME1 with $FNAME2" fi if [ $USE_NDIFF -eq 0 ] ; then $CPPTRAJ_DIFF $DIFFARGS $DIFFOPTS $F1 $F2 > temp.diff 2>&1 @@ -180,21 +190,21 @@ DoTest() { fi if [ -s 'temp.diff' ] ; then if [ -z "$CPPTRAJ_DACDIF" ] ; then - OutBoth " $F1 $F2 are different." + OutBoth " $FNAME1 $FNAME2 are different." cat temp.diff >> $CPPTRAJ_TEST_ERROR else - mv temp.diff $F2.dif - echo "possible FAILURE: check $F2.dif" - echo "possible FAILURE: check $F2.dif" >> $CPPTRAJ_TEST_ERROR + mv temp.diff $FNAME2.dif + echo "possible FAILURE: check $FNAME2.dif" + echo "possible FAILURE: check $FNAME2.dif" >> $CPPTRAJ_TEST_ERROR echo "$TEST_WORKDIR" >> $CPPTRAJ_TEST_ERROR - cat $F2.dif >> $CPPTRAJ_TEST_ERROR + cat $FNAME2.dif >> $CPPTRAJ_TEST_ERROR echo "---------------------------------------" >> $CPPTRAJ_TEST_ERROR fi ((ERRCOUNT++)) else if [ -z "$CPPTRAJ_DACDIF" ] ; then # Standalone pass. - OUT " $F2 OK." + OUT " $FNAME2 OK." else # AmberTools pass. echo "PASSED" @@ -219,8 +229,8 @@ NcTest() { exit 1 fi # Save remaining args for DoTest - F1=$1 - F2=$2 + FNC1=$1 + FNC2=$2 shift shift DIFFARGS="nc0.save nc0" @@ -232,7 +242,7 @@ NcTest() { DIFFARGS=$DIFFARGS" $1" shift done - CheckTestFiles $F1 $F2 + CheckTestFiles $FNC1 $FNC2 if [ $? -ne 0 ] ; then ((NUMCOMPARISONS++)) ((ERRCOUNT++)) @@ -243,11 +253,11 @@ NcTest() { # the regular expression to ndiff.awk FS without the interpreter giving # this error for FS='[ \t,()]': # awk: fatal: Invalid regular expression: /'[/ - $CPPTRAJ_NCDUMP -n nctest $F1 | grep -v "==>\|:program" | sed 's/,/ /g' > nc0.save - $CPPTRAJ_NCDUMP -n nctest $F2 | grep -v "==>\|:program" | sed 's/,/ /g' > nc0 + $CPPTRAJ_NCDUMP -n nctest $FNC1 | grep -v "==>\|:program" | sed 's/,/ /g' > nc0.save + $CPPTRAJ_NCDUMP -n nctest $FNC2 | grep -v "==>\|:program" | sed 's/,/ /g' > nc0 else - $CPPTRAJ_NCDUMP -n nctest $F1 | grep -v "==>\|:program" > nc0.save - $CPPTRAJ_NCDUMP -n nctest $F2 | grep -v "==>\|:program" > nc0 + $CPPTRAJ_NCDUMP -n nctest $FNC1 | grep -v "==>\|:program" > nc0.save + $CPPTRAJ_NCDUMP -n nctest $FNC2 | grep -v "==>\|:program" > nc0 fi DoTest $DIFFARGS $CPPTRAJ_RM nc0.save nc0 From 4a694da9491540de80b416d17864ca18995b3f1e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 23 Dec 2020 09:41:30 -0500 Subject: [PATCH 113/285] Empty 'time' variable no longer being printed. --- test/Test_Esander/force.nc.save | Bin 1399928 -> 1399816 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/test/Test_Esander/force.nc.save b/test/Test_Esander/force.nc.save index 6009747a32a03ee0fc0af0689da34b3d2612de20..b3019cedf875c234989c3a77a5d610ec8898c55c 100644 GIT binary patch delta 226 zcmeydBeY{j=mus+4)!n;J!2z17cgowI!r#p7|a+kS%E2;v1W1$lRl%% zJ(qZZn0I^6B|adJ<0~H!^Ka+)DgflQhzkO-(DoK_;R>ZTE8#XP Kk!@C@6-odr!%IZ~ delta 309 zcmeC!5&C0C=mus+4%RS3Gd%+ahRNKFK7t$!3=AwKnYpPznh}T@ChuXAmgOqQOwKP( zP0r6t0f{lN0x=7i#lXB^as;C`W5?tc#$d)JlW#C4GoF}i!=%sHGdYLJm~q171x)^o zZzg|W@?%nCne4zU!3@;b9M0Sx&dj(yoSCUo32adN1yv>>X5M~5m8AkI~I0zF|ENOi1GrPrJq? z-t8Kf_+UZ{zVNj#_`<(^!50CTkc7BkyM(yVb_sD|n9u}E;r0oZBHJfeidHBA0FHN1 AvH$=8 From f7609f9ff49979c664617c4389f0f0957b1f34dc Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 23 Dec 2020 09:59:00 -0500 Subject: [PATCH 114/285] Since no longer reading in "bad" time variables from NetCDF, use 'time0' args and update some restart times --- test/Test_Box/RunTest.sh | 8 ++++---- test/Test_Box/addbox.rst7.10.save | 2 +- test/Test_Box/modX.rst7.10.save | 2 +- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/test/Test_Box/RunTest.sh b/test/Test_Box/RunTest.sh index 5d551b53dd..cc2524bf42 100755 --- a/test/Test_Box/RunTest.sh +++ b/test/Test_Box/RunTest.sh @@ -17,7 +17,7 @@ parm ../tz2.parm7 trajin ../tz2.nc 1 10 strip !(:1) box x 42.428 y 42.428 z 42.428 alpha 109.471 beta 109.471 gamma 109.471 -trajout addbox.rst7 +trajout addbox.rst7 time0 0 go EOF RunCpptraj "$UNITNAME" @@ -44,7 +44,7 @@ parm ../tz2.truncoct.parm7 trajin ../tz2.truncoct.nc 1 10 strip !(:1) box x 45.0 -trajout modX.rst7 +trajout modX.rst7 time0 0 go EOF RunCpptraj "$UNITNAME" @@ -58,7 +58,7 @@ if [ $? -eq 0 ] ; then parm ../tz2.parm7 trajin ../tz2.nc 1 1 box auto offset 3.0 radii none -trajout tz2.box.rst7 +trajout tz2.box.rst7 time0 0 run EOF RunCpptraj "$UNITNAME" @@ -72,7 +72,7 @@ if [ $? -eq 0 ] ; then parm ../tz2.parm7 trajin ../tz2.nc 1 1 box auto radii vdw -trajout tz2.vdw.rst7 +trajout tz2.vdw.rst7 time0 0 run EOF RunCpptraj "$UNITNAME" diff --git a/test/Test_Box/addbox.rst7.10.save b/test/Test_Box/addbox.rst7.10.save index 5b1ced2f1b..b4bd62b533 100644 --- a/test/Test_Box/addbox.rst7.10.save +++ b/test/Test_Box/addbox.rst7.10.save @@ -1,5 +1,5 @@ Cpptraj Generated Restart - 13 0.0000000E+00 + 13 9.0000000E+00 -3.5309999 2.5650001 1.7359999 -2.8050001 2.4119999 1.0510000 -4.2919998 1.9410000 1.5070000 -3.7539999 3.5360000 1.5730000 -2.9110000 2.2850001 3.0400000 -3.5710001 2.3239999 3.9070001 diff --git a/test/Test_Box/modX.rst7.10.save b/test/Test_Box/modX.rst7.10.save index 2d21bdb71f..53b14eeedb 100644 --- a/test/Test_Box/modX.rst7.10.save +++ b/test/Test_Box/modX.rst7.10.save @@ -1,5 +1,5 @@ Cpptraj Generated Restart - 13 0.0000000E+00 + 13 9.0000000E+00 0.3357555 4.1906137 -9.6658697 1.2046684 4.5838976 -9.3335772 0.0489918 3.3575695 -9.1719990 -0.3079637 4.9512258 -9.5009594 0.2916823 3.7661934 -11.0826273 -0.7045941 3.4775352 -11.4176044 From 89137357e132681b4f3e45ec5f22931cedd9a68b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 23 Dec 2020 10:29:06 -0500 Subject: [PATCH 115/285] No longer writing empty time variables --- test/Test_Parallel/test.nc.save | Bin 59452 -> 59292 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/test/Test_Parallel/test.nc.save b/test/Test_Parallel/test.nc.save index 73cf695f9668e5d6143b9e9a79f9407195f9376e..f25f81d80fe5d44a334f4962c93c72ecd7eda573 100644 GIT binary patch delta 147 zcmdmUfqBk(<_V`c*uzZpjE(e+CtmhpWSX48sLi-w@)X8kmL(OHRh!>4mU3;*;3?tS z{6GvyL?{A@3)(=!!wg6qZ~zh(-aukQD3H)d01^wbfP_RTkeE;pBsjW&M8gyy@nas4 cC|C(3UTg*u3HyM=jT1m3;4+XnakqpE08(o_o&W#< delta 305 zcmbPpo_Ws&<_V`cSi=lW^$ZvoCSLXtWM*JsU@6JWO$E}7K+G^Xhf!LVs~|Huzc@8H zKQ9F&#=r{1EMOJ`JfvoHYvh{ zO0;3D7p5>)j022y!3)N635BtC#KTxRSuoau5*SOQ9>(hEgt7iihOr9f!B|gLz*rHR WVXQNIVJwFeFxHk!FqX#M5-tFp>O+bE From 9b506358d5273be678b54a2cd3ab2d6de7ac2a37 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 23 Dec 2020 10:40:33 -0500 Subject: [PATCH 116/285] Remove old code --- src/Box.cpp | 98 ----------------------------------------------------- src/Box.h | 36 ++++---------------- 2 files changed, 6 insertions(+), 128 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 18703fcd51..9b472bc0c2 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -17,20 +17,6 @@ Box::Box() : box_[5] = 0; } -/* -Box::Box(const double* bIn) //: debug_(0) -{ - SetBox( bIn ); -} - -Box::Box(const float* bIn) { SetBox( bIn ); } -*/ - -/** CONSTRUCTOR - Set up from unit cell matrix. */ -//Box::Box(Matrix_3x3 const& ucell) { -// SetupFromUcell( ucell.Dptr() ); -//} - /** COPY CONSTRUCTOR */ Box::Box(const Box& rhs) : btype_(rhs.btype_), @@ -642,90 +628,6 @@ void Box::GetSymmetricShapeMatrix(double* shape) const { CalcShapeFromXyzAbg(shape, box_); } -/* -// Box::SetBetaLengths() -void Box::SetBetaLengths(double beta, double xin, double yin, double zin) { - box_[0] = xin; - box_[1] = yin; - box_[2] = zin; - box_[3] = 0; - box_[4] = beta; - box_[5] = 0; - SetBoxType(); -}*/ - -/** Set box from double[6] array */ -/* -void Box::SetBox(const double* xyzabg) { - if (xyzabg == 0) { - mprinterr("Error: SetBox: Input array is null\n"); - return; - } - box_[0] = xyzabg[0]; - box_[1] = xyzabg[1]; - box_[2] = xyzabg[2]; - box_[3] = xyzabg[3]; - box_[4] = xyzabg[4]; - box_[5] = xyzabg[5]; - SetBoxType(); -}*/ - -/** Set box from float[6] array */ -/* -void Box::SetBox(const float* xyzabg) { - if (xyzabg == 0) { - mprinterr("Error: Box input array is null\n"); - return; - } - box_[0] = (double)xyzabg[0]; - box_[1] = (double)xyzabg[1]; - box_[2] = (double)xyzabg[2]; - box_[3] = (double)xyzabg[3]; - box_[4] = (double)xyzabg[4]; - box_[5] = (double)xyzabg[5]; - SetBoxType(); -} -*/ - - -/* -void Box::SetBox(float A, float B, float C, float alpha, float beta, float gamma) -{ - box_[0] = A; - box_[1] = B; - box_[2] = C; - box_[3] = alpha; - box_[4] = beta; - box_[5] = gamma; - SetBoxType(); -}*/ - -// Box::SetTruncOct() -/** Set as truncated octahedron with all lengths set to whatever X is. */ -/* -void Box::SetTruncOct() { - box_[1] = box_[0]; - box_[2] = box_[0]; - box_[3] = TRUNCOCTBETA_; - box_[4] = TRUNCOCTBETA_; - box_[5] = TRUNCOCTBETA_; - btype_ = TRUNCOCT; - mprintf("Info: Setting box to be perfect truncated octahedron (a=b=g=%g)\n", box_[3]); -}*/ - -// Box::SetMissingInfo() -/** Set this box info from rhs if <= 0. */ -/* -void Box::SetMissingInfo(const Box& rhs) { - if (box_[0] <= 0) box_[0] = rhs.box_[0]; - if (box_[1] <= 0) box_[1] = rhs.box_[1]; - if (box_[2] <= 0) box_[2] = rhs.box_[2]; - if (box_[3] <= 0) box_[3] = rhs.box_[3]; - if (box_[4] <= 0) box_[4] = rhs.box_[4]; - if (box_[5] <= 0) box_[5] = rhs.box_[5]; - SetBoxType(); -}*/ - // Box::ToRecip() /** Use box coordinates to calculate unit cell and fractional matrix for use * with imaging routines. Return cell volume. diff --git a/src/Box.h b/src/Box.h index 1eb136703b..56c94bbf48 100644 --- a/src/Box.h +++ b/src/Box.h @@ -14,10 +14,6 @@ class Box { enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; /// CONSTRUCTOR Box(); - /// CONSTRUCTOR - Set up from unit cell matrix - ///Box(Matrix_3x3 const&); - //Box(const double*); - //Box(const float*); /// COPY CONSTRUCTOR Box(const Box&); /// ASSIGNMENT @@ -32,6 +28,7 @@ class Box { /// Remove all box information void SetNoBox(); + // ------------------------------------------- // Setup routines; will set the box type and perform checks. int SetupFromShapeMatrix(const double*); @@ -43,6 +40,7 @@ class Box { int SetupFromXyzAbg(const double*); + // ------------------------------------------- // Assign routines; just assign box lengths, not type; no checks. void AssignFromUcell(const double*); @@ -52,28 +50,15 @@ class Box { void AssignFromShapeMatrix(const double*); + // ------------------------------------------- + /// Set incoming array of length 6 with shape matrix; suitable for Charmm void GetSymmetricShapeMatrix(double*) const; - //void SetBetaLengths(double,double,double,double); - //void SetBox(const double*); - //void SetBox(const float*); - //void SetBox(Matrix_3x3 const&); - //void SetBox(float,float,float,float,float,float); - //void SetTruncOct(); - //void SetMissingInfo(const Box&); + /// Calculate Frac->Cart and Cart->Frac matrices. double ToRecip(Matrix_3x3&, Matrix_3x3&) const; // TODO make obsolete - /// Calculate unit cell matrix, optionally scaling lengths. - //Matrix_3x3 UnitCell(double) const; /// Print Box info to STDOUT void PrintInfo() const; - //void SetX(double xin) { box_[0] = xin; } - //void SetY(double yin) { box_[1] = yin; } - //void SetZ(double zin) { box_[2] = zin; } - //void SetAlpha(double ain) { box_[3] = ain; } - //void SetBeta(double bin) { box_[4] = bin; } - //void SetGamma(double gin) { box_[5] = gin; } - const char* TypeName() const { return BoxNames_[btype_]; } BoxType Type() const { return btype_; } /// \return Specified XYZ ABG parameter @@ -94,7 +79,7 @@ class Box { bool IsOrthoNormal() const; /// \return true if the given angle is suitable for a truncated octahedron static bool IsTruncOct(double); - // TODO should this be in Constants? + // \return Truncated oct angle in degrees TODO should this be in Constants? static double TruncatedOctAngle() { return TRUNCOCTBETA_; } /// \return vector containing reciprocal lengths from given fractional cell matrix static Vec3 RecipLengths(Matrix_3x3 const&); @@ -104,12 +89,6 @@ class Box { const double* XyzPtr() const { return box_; } /// Double pointer starting at angles (ABG) const double* AbgPtr() const { return box_+3; } - - //double* boxPtr() { return box_; } - //const double* boxPtr() const { return box_; } - - //double const& operator[](int idx) const { return box_[idx]; } - //double& operator[](int idx) { return box_[idx]; } private: static const double TRUNCOCTBETA_; static const double TruncOctDelta_; @@ -141,9 +120,6 @@ class Box { /// Calculate symmetric shape matrix from XYZ ABG array static void CalcShapeFromXyzAbg(double*, const double*); - //static void XyzAbgToUcell(Matrix_3x3&, const double*); - - //int debug_; // TODO: Replace with ifdefs or just comment out? BoxType btype_; ///< Box type double box_[6]; ///< Box X Y Z alpha beta gamma Matrix_3x3 unitCell_; ///< Unit cell (Cartesian) matrix From 92188eacba1205b0020b088602eedd80e6780f84 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 23 Dec 2020 11:50:12 -0500 Subject: [PATCH 117/285] Add a check that Frame box has been set up. Should not be necessary eventually --- src/DataSet_Coords_CRD.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 7f0262e086..38da0b28ea 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -108,7 +108,8 @@ void DataSet_Coords_CRD::SetCRD(int idx, Frame const& fIn) { /** Non-coord-related array to Frame */ static inline void ArrayToFrame(int idx, Frame& fOut, CompactFrameArray const& frames_) { - if (frames_.HasComponent(CoordinateInfo::BOX)) { + // TODO should not have to check incoming box + if (fOut.BoxCrd().HasBox() && frames_.HasComponent(CoordinateInfo::BOX)) { double dtmp[9]; frames_.GetToDblPtr(dtmp, idx, CoordinateInfo::BOX); // Box may be stored as XYZ ABG or unit cell vectors. If last three elements are all zero From 02db90289f4538ecdedff1f6b1434cd53b5c8391 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 24 Dec 2020 13:25:13 -0500 Subject: [PATCH 118/285] rank_frames is invalid on non-master ranks --- src/DataSet_Coords_CRD.cpp | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 38da0b28ea..d777498067 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -11,6 +11,7 @@ DataSet_Coords_CRD::DataSet_Coords_CRD() : /** Reserve space for coords. */ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { + rprintf("DEBUG: Calling Allocate: SizeArray[0]= %zu framesToReserve= %i\n", sizeIn[0], framesToReserve_); if (!sizeIn.empty()) { framesToReserve_ = (int)sizeIn[0]; if (frames_.HasComponents()) @@ -21,7 +22,7 @@ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { /** Allocate space in coords_ array. */ int DataSet_Coords_CRD::MemAlloc( SizeArray const& sizeIn ) { - mprintf("DEBUG: Resize %s to %zu\n", legend(), sizeIn[0]); + rprintf("DEBUG: MemAlloc resize %s to %zu\n", legend(), sizeIn[0]); if (!sizeIn.empty()) { framesToReserve_ = (int)sizeIn[0]; frames_.Resize( framesToReserve_ ); @@ -162,12 +163,16 @@ int DataSet_Coords_CRD::Sync(size_t total, std::vector const& rank_frames, int cidx = rank_frames[0]; // Frame Index on master // Receive data from each rank for (int rank = 1; rank < commIn.Size(); rank++) { + rprintf("DEBUG: MASTER RECEIVE from rank %i cidx=%i rank_frames=%i FrameSize=%u\n", + rank, cidx, rank_frames[rank], frames_.FrameSize()); commIn.SendMaster( frames_.FramePtr(cidx), rank_frames[rank]*frames_.FrameSize(), rank, MPI_FLOAT ); cidx += rank_frames[rank]; } } else {// Send data to master - commIn.SendMaster( frames_.FramePtr(0), rank_frames[commIn.Rank()], + rprintf("DEBUG: RANK %i SEND TO MASTER Size=%zu FrameSize=%u\n", + commIn.Rank(), Size(), frames_.FrameSize()); + commIn.SendMaster( frames_.FramePtr(0), Size()*frames_.FrameSize(), commIn.Rank(), MPI_FLOAT ); } return 0; From 04f09b57f7817ae9ff89e588884407eb13b7d02e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 26 Dec 2020 09:39:44 -0500 Subject: [PATCH 119/285] Output size to debug --- src/DataSetList.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/DataSetList.cpp b/src/DataSetList.cpp index 413a411c7e..323f4995eb 100644 --- a/src/DataSetList.cpp +++ b/src/DataSetList.cpp @@ -753,9 +753,11 @@ int DataSetList::SynchronizeData(Parallel::Comm const& commIn) { // DEBUG rprintf("DEBUG: SYNCING SETS\n"); for (int rank = 0; rank != commIn.Size(); rank++) { - if (rank == commIn.Rank()) - for (DataListType::const_iterator ds = SetsToSync.begin(); ds != SetsToSync.end(); ++ds) - rprintf("SET '%s'\n", (*ds)->legend()); + if (rank == commIn.Rank()) { + std::vector::const_iterator sz = size_on_rank.begin(); + for (DataListType::const_iterator ds = SetsToSync.begin(); ds != SetsToSync.end(); ++ds, ++sz) + rprintf("SET '%s' %i\n", (*ds)->legend(), *sz); + } commIn.Barrier(); } # endif From f23b1f8d7044bcc22ea6516267fdf6674e897433 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sat, 26 Dec 2020 09:40:08 -0500 Subject: [PATCH 120/285] Make test output name unique --- test/Test_CreateCrd/RunTest.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/test/Test_CreateCrd/RunTest.sh b/test/Test_CreateCrd/RunTest.sh index 659be8cf96..0e4664b2f7 100755 --- a/test/Test_CreateCrd/RunTest.sh +++ b/test/Test_CreateCrd/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 mremd.nc +CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 mremd.nc traj1.dat INPUT="-i create.in" TESTNAME='COORDS creation tests' @@ -43,13 +43,13 @@ cat > create.in < create.in < Date: Sat, 26 Dec 2020 14:26:05 -0500 Subject: [PATCH 121/285] More debug info --- src/CompactFrameArray.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 1829bbf75c..ca872d5552 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -35,7 +35,7 @@ CompactFrameArray& CompactFrameArray::operator=(CompactFrameArray const& rhs) { /** Allocate for specified number of frames. */ void CompactFrameArray::Resize(int nframes) { - mprintf("DEBUG: Calling CompactFrameArray::Resize for %i frames.\n", nframes); + rprintf("DEBUG: Calling CompactFrameArray::Resize for %i frames.\n", nframes); if (nframes > 0 && !offsets_.empty()) { compactFrames_.resize( offsets_.back() * nframes ); maxIdx_ = nframes; @@ -147,9 +147,9 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i Resize(nframes); currentIdx_ = -1; - mprintf("DEBUG: CompactFrameArray (%u frames) has the following components:\n", maxIdx_); + rprintf("DEBUG: CompactFrameArray (%u frames) has the following components:\n", maxIdx_); for (unsigned int cidx = 0; cidx != components_.size(); cidx++) - mprintf("\t%20s : %li - %li\n", CoordinateInfo::ComponentStr(components_[cidx]), + rprintf("DEBUG:\t%20s : %li - %li\n", CoordinateInfo::ComponentStr(components_[cidx]), offsets_[cidx], offsets_[cidx+1]); return 0; @@ -169,6 +169,7 @@ void CompactFrameArray::SeekAndAllocate(unsigned int idx) { maxIdx_ = idx+1; } currentIdx_ = idx; + rprintf("DBG: Called SeekAndAllocate(%u), currentIdx=%i maxIdx=%i\n", idx, currentIdx_, maxIdx_); //unsigned int frameBeginIdx = idx * offsets_.back(); //if (frameBeginIdx >= compactFrames_.size()) { // } From ffdf91d279400d991158405c110261b77b3c79a5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 28 Dec 2020 09:44:51 -0500 Subject: [PATCH 122/285] Hide some debug info --- src/CompactFrameArray.cpp | 2 +- src/DataSet_Coords_CRD.cpp | 12 ++++++------ src/DataSet_Coords_CRD.h | 2 +- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index ca872d5552..124499b5ff 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -169,7 +169,7 @@ void CompactFrameArray::SeekAndAllocate(unsigned int idx) { maxIdx_ = idx+1; } currentIdx_ = idx; - rprintf("DBG: Called SeekAndAllocate(%u), currentIdx=%i maxIdx=%i\n", idx, currentIdx_, maxIdx_); + //rprintf("DBG: Called SeekAndAllocate(%u), currentIdx=%i maxIdx=%i\n", idx, currentIdx_, maxIdx_); //unsigned int frameBeginIdx = idx * offsets_.back(); //if (frameBeginIdx >= compactFrames_.size()) { // } diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index d777498067..2c0dcd9a2a 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -11,7 +11,7 @@ DataSet_Coords_CRD::DataSet_Coords_CRD() : /** Reserve space for coords. */ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { - rprintf("DEBUG: Calling Allocate: SizeArray[0]= %zu framesToReserve= %i\n", sizeIn[0], framesToReserve_); + //rprintf("DEBUG: Calling Allocate: SizeArray[0]= %zu framesToReserve= %i\n", sizeIn[0], framesToReserve_); if (!sizeIn.empty()) { framesToReserve_ = (int)sizeIn[0]; if (frames_.HasComponents()) @@ -22,7 +22,7 @@ int DataSet_Coords_CRD::Allocate(SizeArray const& sizeIn) { /** Allocate space in coords_ array. */ int DataSet_Coords_CRD::MemAlloc( SizeArray const& sizeIn ) { - rprintf("DEBUG: MemAlloc resize %s to %zu\n", legend(), sizeIn[0]); + //rprintf("DEBUG: MemAlloc resize %s to %zu\n", legend(), sizeIn[0]); if (!sizeIn.empty()) { framesToReserve_ = (int)sizeIn[0]; frames_.Resize( framesToReserve_ ); @@ -163,15 +163,15 @@ int DataSet_Coords_CRD::Sync(size_t total, std::vector const& rank_frames, int cidx = rank_frames[0]; // Frame Index on master // Receive data from each rank for (int rank = 1; rank < commIn.Size(); rank++) { - rprintf("DEBUG: MASTER RECEIVE from rank %i cidx=%i rank_frames=%i FrameSize=%u\n", - rank, cidx, rank_frames[rank], frames_.FrameSize()); + //rprintf("DEBUG: MASTER RECEIVE from rank %i cidx=%i rank_frames=%i FrameSize=%u\n", + // rank, cidx, rank_frames[rank], frames_.FrameSize()); commIn.SendMaster( frames_.FramePtr(cidx), rank_frames[rank]*frames_.FrameSize(), rank, MPI_FLOAT ); cidx += rank_frames[rank]; } } else {// Send data to master - rprintf("DEBUG: RANK %i SEND TO MASTER Size=%zu FrameSize=%u\n", - commIn.Rank(), Size(), frames_.FrameSize()); + //rprintf("DEBUG: RANK %i SEND TO MASTER Size=%zu FrameSize=%u\n", + // commIn.Rank(), Size(), frames_.FrameSize()); commIn.SendMaster( frames_.FramePtr(0), Size()*frames_.FrameSize(), commIn.Rank(), MPI_FLOAT ); } diff --git a/src/DataSet_Coords_CRD.h b/src/DataSet_Coords_CRD.h index 9b245a3877..1d52da42c0 100644 --- a/src/DataSet_Coords_CRD.h +++ b/src/DataSet_Coords_CRD.h @@ -8,7 +8,7 @@ class DataSet_Coords_CRD : public DataSet_Coords { DataSet_Coords_CRD(); static DataSet* Alloc() { return (DataSet*)new DataSet_Coords_CRD(); } // ----- DataSet functions ------------------- - size_t Size() const { return frames_.MaxFrames(); } + size_t Size() const { return frames_.MaxFrames(); } // TODO should this use current index instead? SizeArray DimSizes() const { return SizeArray(1, Size()); } # ifdef MPI int Sync(size_t, std::vector const&, Parallel::Comm const&); From 06ca67c3a86c760d181a09c66b6d9961a2508c7f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 28 Dec 2020 10:03:54 -0500 Subject: [PATCH 123/285] Hide unused function. Hide some debug info. --- src/Box.cpp | 17 +++++++++++++---- src/Box.h | 2 +- 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 9b472bc0c2..8274eee3d8 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -317,6 +317,7 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, const double* xyzabg) { } // Box::CalcUcellFromXyzAbg() +/* void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xyzabg, double scale) { double by, bz; //switch (btype) { @@ -350,7 +351,7 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xy ucell[8] = sqrt(bz*bz - ucell[6]*ucell[6] - ucell[7]*ucell[7]); // break; } -} +}*/ /** Calculate XYZ ABG array from unit cell matrix */ void Box::CalcXyzAbgFromUcell(double* box, Matrix_3x3 const& ucell) { @@ -550,7 +551,9 @@ void Box::AssignFromUcell(const double* ucell) { CalcXyzAbgFromUcell(box_, unitCell_); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("AssignFromUcell"); +# endif } /** Assign from XYZ ABG parameters. */ @@ -571,7 +574,9 @@ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb CalcUcellFromXyzAbg(unitCell_, box_); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("AssignFromXyzAbgIndividual"); +# endif } /** Assign from XYZ ABG array. */ @@ -581,7 +586,7 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { mprintf("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); return; } - + // TODO detect orthogonal? box_[0] = xyzabg[0]; box_[1] = xyzabg[1]; box_[2] = xyzabg[2]; @@ -589,11 +594,13 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { box_[4] = xyzabg[4]; box_[5] = xyzabg[5]; - //CalcUcellFromXyzAbg(unitCell_, xyzabg); - CalcUcellFromXyzAbg(unitCell_, btype_, box_, 1.0); + CalcUcellFromXyzAbg(unitCell_, xyzabg); + //CalcUcellFromXyzAbg(unitCell_, btype_, box_, 1.0); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("AssignFromXyzAbg"); +# endif } /** Assign from symmetric shape matrix. */ @@ -619,7 +626,9 @@ void Box::AssignFromShapeMatrix(const double* shape) { CalcXyzAbgFromShape(box_, shape); cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("AssignFromShapeMatrix"); +# endif } // ----------------------------------------------------------------------------- diff --git a/src/Box.h b/src/Box.h index 56c94bbf48..98f0d809c8 100644 --- a/src/Box.h +++ b/src/Box.h @@ -112,7 +112,7 @@ class Box { /// Calculate unit cell matrix from XYZ ABG array. static inline void CalcUcellFromXyzAbg(Matrix_3x3&, const double*); /// Calculate unit cell matrix from XYZ ABG array based on box type, optionally scaling lengths. - static void CalcUcellFromXyzAbg(Matrix_3x3&, BoxType, const double*, double); + //static void CalcUcellFromXyzAbg(Matrix_3x3&, BoxType, const double*, double); /// Calculate XYZ ABG array from unit cell matrix static void CalcXyzAbgFromUcell(double*, Matrix_3x3 const&); /// Calculate XYZ ABG array from symmetric shape matrix From 6960862a5b0785c3f397d65683e506cc87b2c507 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 28 Dec 2020 14:29:30 -0500 Subject: [PATCH 124/285] Add ortho and nonortho imaged distance tests --- test/Test_Distance/RunTest.sh | 20 +++++++++++++++++++- test/Test_Distance/ortho.dat.save | 11 +++++++++++ test/Test_Distance/truncoct.dat.save | 11 +++++++++++ 3 files changed, 41 insertions(+), 1 deletion(-) create mode 100644 test/Test_Distance/ortho.dat.save create mode 100644 test/Test_Distance/truncoct.dat.save diff --git a/test/Test_Distance/RunTest.sh b/test/Test_Distance/RunTest.sh index 4214f89742..395761be9a 100755 --- a/test/Test_Distance/RunTest.sh +++ b/test/Test_Distance/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles dist.in dist.dat +CleanFiles dist.in dist.dat ortho.dat truncoct.dat TESTNAME='Distance tests' Requires netcdf @@ -21,5 +21,23 @@ EOF RunCpptraj "$TESTNAME" DoTest dist.dat.save dist.dat +UNITNAME='Orthogonal imaged distance' +cat > dist.in < dist.in < Date: Mon, 28 Dec 2020 14:56:44 -0500 Subject: [PATCH 125/285] Remove ToRecip call --- src/Action_Distance.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index 3e5f130cef..2dfe8513d3 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -142,7 +142,6 @@ Action::RetType Action_Distance::Setup(ActionSetup& setup) { // Action_Distance::DoAction() Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { double Dist; - Matrix_3x3 ucell, recip; Vec3 a1; if ( mode_ == NORMAL ) { @@ -162,8 +161,7 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { switch ( image_.ImageType() ) { case NONORTHO: - frm.Frm().BoxCrd().ToRecip(ucell, recip); - Dist = DIST2_ImageNonOrtho(a1, a2_, ucell, recip); + Dist = DIST2_ImageNonOrtho(a1, a2_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); break; case ORTHO: Dist = DIST2_ImageOrtho(a1, a2_, frm.Frm().BoxCrd()); From 85003fff94030cdda7b44e3b10a5ac56d7f61ec6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 28 Dec 2020 15:01:22 -0500 Subject: [PATCH 126/285] Remove ToRecip call --- src/GridBin.h | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/GridBin.h b/src/GridBin.h index 5e4307ef43..0136a86265 100644 --- a/src/GridBin.h +++ b/src/GridBin.h @@ -131,8 +131,9 @@ class GridBin_Nonortho : public GridBin { nx_ = (double)nxIn; ny_ = (double)nyIn; nz_ = (double)nzIn; OXYZ_ = oxyzIn; // Get unit cell and fractional cell vectors (recip). - double vol = boxIn.ToRecip( ucell_, recip_ ); - voxelvolume_ = vol / (nx_ * ny_ * nz_); + ucell_ = boxIn.UnitCell(); + recip_ = boxIn.FracCell(); + voxelvolume_ = boxIn.CellVolume() / (nx_ * ny_ * nz_); } private: double nx_, ny_, nz_; ///< Number of bins in double precision. From 4ce89c3da4bd3cc8d77bf55c96c71a6b9d49ccf4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 28 Dec 2020 15:39:01 -0500 Subject: [PATCH 127/285] Remove ToRecip --- src/Action_AutoImage.cpp | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/src/Action_AutoImage.cpp b/src/Action_AutoImage.cpp index c2bf9bdf1a..e3b67ca2e3 100644 --- a/src/Action_AutoImage.cpp +++ b/src/Action_AutoImage.cpp @@ -211,13 +211,11 @@ Action::RetType Action_AutoImage::Setup(ActionSetup& setup) { // Action_AutoImage::DoAction() Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; Vec3 fcom; Vec3 bp, bm, offset(0.0); Vec3 Trans, framecenter, imagedcenter, anchorcenter; Box const& box = frm.Frm().BoxCrd(); - if (!ortho_) box.ToRecip(ucell, recip); // Store anchor point in fcom for now. if (useMass_) fcom = frm.Frm().VCenterOfMass( anchorMask_ ); @@ -236,7 +234,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { anchorcenter = box.Center(); else // Center in frac coords is (0.5,0.5,0.5) - anchorcenter = ucell.TransposeMult(Vec3(0.5)); + anchorcenter = box.UnitCell().TransposeMult(Vec3(0.5)); fcom = anchorcenter - fcom; } frm.ModifyFrm().Translate(fcom); @@ -253,7 +251,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { } else { if (truncoct_) fcom = Image::SetupTruncoct( frm.Frm(), 0, useMass_, origin_ ); - Image::Nonortho(frm.ModifyFrm(), origin_, fcom, offset, ucell, recip, truncoct_, + Image::Nonortho(frm.ModifyFrm(), origin_, fcom, offset, box.UnitCell(), box.FracCell(), truncoct_, *mobileList_); } @@ -284,7 +282,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { anchorcenter = minImage; } else { Vec3 newAnchor = framecenter; - Trans = Image::Nonortho(framecenter, truncoct_, origin_, ucell, recip, fcom, -1.0); + Trans = Image::Nonortho(framecenter, truncoct_, origin_, box.UnitCell(), box.FracCell(), fcom, -1.0); // If molecule was imaged, determine whether imaged position is closer to anchor. if (Trans[0] != 0 || Trans[1] != 0 || Trans[2] != 0) { imagedcenter = framecenter + Trans; @@ -315,7 +313,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { if (ortho_) Trans = Image::Ortho(framecenter, bp, bm, box); else - Trans = Image::Nonortho(framecenter, truncoct_, origin_, ucell, recip, fcom, -1.0); + Trans = Image::Nonortho(framecenter, truncoct_, origin_, box.UnitCell(), box.FracCell(), fcom, -1.0); // If molecule was imaged, determine whether imaged position is closer to anchor. if (Trans[0] != 0 || Trans[1] != 0 || Trans[2] != 0) { imagedcenter = framecenter + Trans; From 561b6cdc7329326abe4f0eaa130d4d22750a0345 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 10:45:11 -0500 Subject: [PATCH 128/285] Have cuda code use new box functions --- src/Action_Closest.cpp | 24 +++++++++++------------- src/Action_GIST.cpp | 6 +++--- src/Action_Watershell.cpp | 4 ++-- 3 files changed, 16 insertions(+), 18 deletions(-) diff --git a/src/Action_Closest.cpp b/src/Action_Closest.cpp index 9637bf6fb2..942a54b57e 100644 --- a/src/Action_Closest.cpp +++ b/src/Action_Closest.cpp @@ -355,15 +355,13 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { } } - Matrix_3x3 ucell, recip; - if (image_.ImageType() == NONORTHO) - frm.Frm().BoxCrd().ToRecip(ucell, recip); - if (useMaskCenter_) { Vec3 maskCenter = frm.Frm().VGeometricCenter( distanceMask_ ); Action_Closest_Center( V_atom_coords_, V_distances_, maskCenter.Dptr(), maxD, NsolventMolecules_, NAtoms, image_.ImageType(), - frm.Frm().BoxCrd().boxPtr(), ucell.Dptr(), recip.Dptr() ); + frm.Frm().BoxCrd().XyzPtr(), + frm.Frm().BoxCrd().UnitCell().Dptr(), + frm.Frm().BoxCrd().FracCell().Dptr() ); } else { int NSAtoms = distanceMask_.Nselected(); for (int nsAtom = 0; nsAtom < NSAtoms; ++nsAtom) { @@ -375,7 +373,9 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { Action_Closest_NoCenter( V_atom_coords_, V_distances_, U_atom_coords_, maxD, NsolventMolecules_, NAtoms, NSAtoms, image_.ImageType(), - frm.Frm().BoxCrd().boxPtr(), ucell.Dptr(), recip.Dptr() ); + frm.Frm().BoxCrd().XyzPtr(), + frm.Frm().BoxCrd().UnitCell().Dptr(), + frm.Frm().BoxCrd().FracCell().Dptr() ); } // Copy distances back into SolventMols_ for (int sMol = 0; sMol < NsolventMolecules_; sMol++) @@ -385,21 +385,19 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { // ----------------------------------------------------------------------------- if (image_.ImageType() == NONORTHO) { // ----- NON-ORTHORHOMBIC IMAGING ------------ - Matrix_3x3 ucell, recip; - frm.Frm().BoxCrd().ToRecip(ucell, recip); // Wrap all solute atoms back into primary cell and save coords if (useMaskCenter_) { double* uFrac = &U_cell0_coords_[0]; // Calc COM and convert to frac coords - Vec3 center = recip * frm.Frm().VGeometricCenter( distanceMask_ ); + Vec3 center = frm.Frm().BoxCrd().FracCell() * frm.Frm().VGeometricCenter( distanceMask_ ); // Wrap to primary unit cell center[0] = center[0] - floor(center[0]); center[1] = center[1] - floor(center[1]); center[2] = center[2] - floor(center[2]); // Convert back to Cartesian - ucell.TransposeMult( uFrac, center.Dptr() ); + frm.Frm().BoxCrd().UnitCell().TransposeMult( uFrac, center.Dptr() ); } else { - Image::WrapToCell0( U_cell0_coords_, frm.Frm(), distanceMask_, ucell, recip ); + Image::WrapToCell0( U_cell0_coords_, frm.Frm(), distanceMask_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); } // Calculate closest distance of every solvent image to solute int mnum; @@ -416,7 +414,7 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { solvent_atom != Mol.solventAtoms.end(); ++solvent_atom) { // Convert to frac coords - Vec3 vFrac = recip * Vec3( frm.Frm().XYZ( *solvent_atom ) ); + Vec3 vFrac = frm.Frm().BoxCrd().FracCell() * Vec3( frm.Frm().XYZ( *solvent_atom ) ); // Wrap to primary unit cell vFrac[0] = vFrac[0] - floor(vFrac[0]); vFrac[1] = vFrac[1] - floor(vFrac[1]); @@ -427,7 +425,7 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { for (int iz = -1; iz != 2; iz++) { // Convert image back to Cartesian - Vec3 vCart = ucell.TransposeMult( vFrac + Vec3(ix, iy, iz) ); + Vec3 vCart = frm.Frm().BoxCrd().UnitCell().TransposeMult( vFrac + Vec3(ix, iy, iz) ); // Loop over all solute atoms for (unsigned int idx = 0; idx < U_cell0_coords_.size(); idx += 3) { diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index b080b5f7dc..6b980777f9 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1471,9 +1471,9 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { break; case ORTHO: recip = new float[9]; - for (int i = 0; i < 3; ++i) { - recip[i] = (float) frm.Frm().BoxCrd()[i]; - } + recip[0] = frm.Frm().BoxCrd().Param(Box::X); + recip[1] = frm.Frm().BoxCrd().Param(Box::Y); + recip[2] = frm.Frm().BoxCrd().Param(Box::Z); ucell = NULL; boxinfo = 1; break; diff --git a/src/Action_Watershell.cpp b/src/Action_Watershell.cpp index 0938a802eb..f770412133 100644 --- a/src/Action_Watershell.cpp +++ b/src/Action_Watershell.cpp @@ -150,7 +150,7 @@ Action::RetType Action_Watershell::Setup(ActionSetup& setup) { NAtoms_ = setup.Top().Mol( first_solvent_mol ).NumAtoms(); for (AtomMask::const_iterator atm = solventMask_.begin(); atm != solventMask_.end(); ++atm) { int mol = setup.Top()[*atm].MolNum(); - if (NAtoms_ != setup.Top().Mol( mol ).NumAtoms()) { + if (NAtoms_ != (int)setup.Top().Mol( mol ).NumAtoms()) { mprinterr("Error: CUDA version of 'watershell' requires all solvent mols be same size.\n"); return Action::ERR; } @@ -227,7 +227,7 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { Action_Closest_NoCenter( &V_atom_coords_[0], &V_distances_[0], &soluteCoords_[0], 9999999999999.0, NsolventMolecules_, NAtoms_, soluteMask_.Nselected(), image_.ImageType(), - frm.Frm().BoxCrd().boxPtr(), ucell.Dptr(), recip.Dptr() ); + frm.Frm().BoxCrd().XyzPtr(), ucell.Dptr(), recip.Dptr() ); // V_distances_ now has the closest distance of each solvent molecule to // solute. Determine shell status of each. From c3dc0f785ca2a33e73117015ed02f2e3eaa00f9f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 10:48:33 -0500 Subject: [PATCH 129/285] Use AbgPtr instead of XyzPtr+3 --- src/Traj_AmberNetcdf.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Traj_AmberNetcdf.cpp b/src/Traj_AmberNetcdf.cpp index e5967d757f..cc08618f8d 100644 --- a/src/Traj_AmberNetcdf.cpp +++ b/src/Traj_AmberNetcdf.cpp @@ -369,7 +369,7 @@ int Traj_AmberNetcdf::writeFrame(int set, Frame const& frameOut) { return 1; } if (NC::CheckErr(nc_put_vara_double(ncid_, cellAngleVID_, start_, count_, - frameOut.BoxCrd().XyzPtr()+3)) ) + frameOut.BoxCrd().AbgPtr())) ) { mprinterr("Error: Writing cell angles frame %i.\n", set+1); return 1; @@ -563,7 +563,7 @@ int Traj_AmberNetcdf::parallelWriteFrame(int set, Frame const& frameOut) { err = ncmpi_put_vara_double(ncid_, cellLengthVID_, pstart_, pcount_, frameOut.BoxCrd().XyzPtr()); if (checkPNCerr(err)) return Parallel::Abort(err); //err = ncmpi_put_vara_double_all(ncid_, cellAngleVID_, pstart_, pcount_, frameOut.bAddress()+3); - err = ncmpi_put_vara_double(ncid_, cellAngleVID_, pstart_, pcount_, frameOut.BoxCrd().XyzPtr()+3); + err = ncmpi_put_vara_double(ncid_, cellAngleVID_, pstart_, pcount_, frameOut.BoxCrd().AbgPtr()); } if (TempVID_ != -1) { //err = ncmpi_put_vara_double_all(ncid_, TempVID_, pstart_, pcount_, frameOut.tAddress()); From 6834ed7a956bed6192f7dafaf296c2cc54f2ad71 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 10:48:53 -0500 Subject: [PATCH 130/285] Print fractional cell for debug --- src/Box.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Box.cpp b/src/Box.cpp index 8274eee3d8..0e2b3d3336 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -168,6 +168,7 @@ void Box::printBoxStatus(const char* desc) const { mprintf("DEBUG: XYZ= %12.4f %12.4f %8.3f ABG= %12.4f %12.4f %12.4f\n", box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); unitCell_.Print(desc); + fracCell_.Print("frac"); } // Box::SetBoxType() From bfb00ab5eef09046d51c5556a94eeed3b268d3a8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 10:55:34 -0500 Subject: [PATCH 131/285] Remove ToRecip calls --- src/Action_GIST.cpp | 26 ++++++++++---------------- 1 file changed, 10 insertions(+), 16 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 6b980777f9..c7d9d1425b 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -564,9 +564,7 @@ void Action_GIST::Ecalc(double rij2, double q1, double q2, NonbondType const& LJ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) { // Set up imaging info. - Matrix_3x3 ucell, recip; if (image_.ImageType() == NONORTHO) { - frameIn.BoxCrd().ToRecip(ucell, recip); // Wrap on-grid water coords back to primary cell TODO openmp double* ongrid_xyz = &OnGrid_XYZ_[0]; int maxXYZ = (int)OnGrid_XYZ_.size(); @@ -580,13 +578,13 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) { double* XYZ = ongrid_xyz + idx; // Convert to frac coords - recip.TimesVec( XYZ, XYZ ); + frameIn.BoxCrd().FracCell().TimesVec( XYZ, XYZ ); // Wrap to primary cell XYZ[0] = XYZ[0] - floor(XYZ[0]); XYZ[1] = XYZ[1] - floor(XYZ[1]); XYZ[2] = XYZ[2] - floor(XYZ[2]); // Convert back to Cartesian - ucell.TransposeMult( XYZ, XYZ ); + frameIn.BoxCrd().UnitCell().TransposeMult( XYZ, XYZ ); } # ifdef _OPENMP } @@ -638,7 +636,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) std::vector vImages; if (image_.ImageType() == NONORTHO) { // Convert to frac coords - Vec3 vFrac = recip * A1_XYZ; + Vec3 vFrac = frameIn.BoxCrd().FracCell() * A1_XYZ; // Wrap to primary unit cell vFrac[0] = vFrac[0] - floor(vFrac[0]); vFrac[1] = vFrac[1] - floor(vFrac[1]); @@ -649,7 +647,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) for (int iy = -1; iy != 2; iy++) for (int iz = -1; iz != 2; iz++) // Convert image back to Cartesian - vImages.push_back( ucell.TransposeMult( vFrac + Vec3(ix,iy,iz) ) ); + vImages.push_back( frameIn.BoxCrd().UnitCell().TransposeMult( vFrac + Vec3(ix,iy,iz) ) ); } // Loop over all solvent atoms on the grid for (unsigned int gidx = 0; gidx < N_ON_GRID_; gidx++) @@ -1452,7 +1450,6 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { std::vector > order_indices; this->gist_nonbond_.Start(); - Matrix_3x3 ucell_m, recip_m; float *recip = NULL; float *ucell = NULL; int boxinfo; @@ -1462,10 +1459,9 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { case NONORTHO: recip = new float[9]; ucell = new float[9]; - frm.Frm().BoxCrd().ToRecip(ucell_m, recip_m); for (int i = 0; i < 9; ++i) { - ucell[i] = (float) ucell_m.Dptr()[i]; - recip[i] = (float) recip_m.Dptr()[i]; + ucell[i] = (float) frm.Frm().BoxCrd().UnitCell()[i]; + recip[i] = (float) frm.Frm().BoxCrd().FracCell()[i]; } boxinfo = 2; break; @@ -1535,16 +1531,14 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { case NONORTHO: case ORTHO: { - Matrix_3x3 ucell, recip; - frm.Frm().BoxCrd().ToRecip(ucell, recip); Vec3 vec(frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(0) * 3)); - vectors.push_back( MinImagedVec(vec, cent, ucell, recip)); + vectors.push_back( MinImagedVec(vec, cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell())); vec = Vec3(frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(1) * 3)); - vectors.push_back( MinImagedVec(vec, cent, ucell, recip)); + vectors.push_back( MinImagedVec(vec, cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell())); vec = Vec3(frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(2) * 3)); - vectors.push_back( MinImagedVec(vec, cent, ucell, recip)); + vectors.push_back( MinImagedVec(vec, cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell())); vec = Vec3(frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(3) * 3)); - vectors.push_back( MinImagedVec(vec, cent, ucell, recip)); + vectors.push_back( MinImagedVec(vec, cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell())); } break; default: From ba36f6eabaf2e9ca955c72b1351d3cba6886cfe3 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 10:57:53 -0500 Subject: [PATCH 132/285] Remove ToRecip call --- src/Action_Watershell.cpp | 15 ++++++--------- 1 file changed, 6 insertions(+), 9 deletions(-) diff --git a/src/Action_Watershell.cpp b/src/Action_Watershell.cpp index f770412133..ca4b0a6deb 100644 --- a/src/Action_Watershell.cpp +++ b/src/Action_Watershell.cpp @@ -210,9 +210,6 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { V_atom_coords_[idx+1] = xyz[1]; V_atom_coords_[idx+2] = xyz[2]; } - Matrix_3x3 ucell, recip; - if (image_.ImageType() == NONORTHO) - frm.Frm().BoxCrd().ToRecip(ucell, recip); // Copy solute atom coords to array idx = 0; for (AtomMask::const_iterator atm = soluteMask_.begin(); @@ -227,7 +224,9 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { Action_Closest_NoCenter( &V_atom_coords_[0], &V_distances_[0], &soluteCoords_[0], 9999999999999.0, NsolventMolecules_, NAtoms_, soluteMask_.Nselected(), image_.ImageType(), - frm.Frm().BoxCrd().XyzPtr(), ucell.Dptr(), recip.Dptr() ); + frm.Frm().BoxCrd().XyzPtr(), + frm.Frm().BoxCrd().UnitCell().Dptr(), + frm.Frm().BoxCrd().FracCell().Dptr() ); // V_distances_ now has the closest distance of each solvent molecule to // solute. Determine shell status of each. @@ -251,10 +250,8 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { if (image_.ImageType() == NONORTHO) { // ----- NON-ORTHORHOMBIC IMAGING ------------ - Matrix_3x3 ucell, recip; - frm.Frm().BoxCrd().ToRecip(ucell, recip); // Wrap all solute atoms back into primary cell, save coords. - Image::WrapToCell0( soluteCoords_, frm.Frm(), soluteMask_, ucell, recip ); + Image::WrapToCell0( soluteCoords_, frm.Frm(), soluteMask_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); // Calculate every imaged distance of all solvent atoms to solute # ifdef _OPENMP # pragma omp parallel private(Vidx, mythread, status) @@ -270,7 +267,7 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { int Vat = solventMask_[Vidx]; int currentRes = (*CurrentParm_)[ Vat ].ResNum(); // Convert to frac coords - Vec3 vFrac = recip * Vec3( frm.Frm().XYZ( Vat ) ); + Vec3 vFrac = frm.Frm().BoxCrd().FracCell() * Vec3( frm.Frm().XYZ( Vat ) ); // Wrap to primary unit cell vFrac[0] = vFrac[0] - floor(vFrac[0]); vFrac[1] = vFrac[1] - floor(vFrac[1]); @@ -281,7 +278,7 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { for (int iz = -1; iz != 2; iz++) { // Convert image back to Cartesian - Vec3 vCart = ucell.TransposeMult( vFrac + Vec3(ix, iy, iz) ); + Vec3 vCart = frm.Frm().BoxCrd().UnitCell().TransposeMult( vFrac + Vec3(ix, iy, iz) ); // Loop over all solute atoms for (unsigned int idx = 0; idx < soluteCoords_.size(); idx += 3) { From bed8aa1a563398d6d53a7d5cfb5cbc587be42356 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:40:30 -0500 Subject: [PATCH 133/285] Use AbgPtr instead of XyzPtr+3 --- src/Traj_AmberRestartNC.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Traj_AmberRestartNC.cpp b/src/Traj_AmberRestartNC.cpp index 24f486a486..9de936aaf3 100644 --- a/src/Traj_AmberRestartNC.cpp +++ b/src/Traj_AmberRestartNC.cpp @@ -297,7 +297,7 @@ int Traj_AmberRestartNC::writeFrame(int set, Frame const& frameOut) { mprinterr("Error: Writing cell lengths, frame %i.\n", set+1); return 1; } - if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frameOut.BoxCrd().XyzPtr()+3))) + if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frameOut.BoxCrd().AbgPtr()))) { mprinterr("Error: Writing cell angles, frame %i.\n", set+1); return 1; From 584c77da826f5b2af905d7175f17e14222925210 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:43:04 -0500 Subject: [PATCH 134/285] Use AbgPtr instead of XyzPtr+3 --- src/Traj_NcEnsemble.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Traj_NcEnsemble.cpp b/src/Traj_NcEnsemble.cpp index ee8b5b1145..29ba2860bd 100644 --- a/src/Traj_NcEnsemble.cpp +++ b/src/Traj_NcEnsemble.cpp @@ -393,9 +393,9 @@ int Traj_NcEnsemble::writeArray(int set, FramePtrArray const& Farray) { return 1; } # ifdef HAS_PNETCDF - if (ncmpi_put_vara_double_all(ncid_,cellAngleVID_,start_,count_,frm->BoxCrd().XyzPtr()+3)) + if (ncmpi_put_vara_double_all(ncid_,cellAngleVID_,start_,count_,frm->BoxCrd().AbgPtr())) # else - if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frm->BoxCrd().XyzPtr()+3))) + if (NC::CheckErr(nc_put_vara_double(ncid_,cellAngleVID_,start_,count_,frm->BoxCrd().AbgPtr()))) # endif { mprinterr("Error: Writing cell angles frame %i.\n", set+1); From c884d5a36fb7eb752b25f44a7e22204b7e40b36a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:45:20 -0500 Subject: [PATCH 135/285] Get rid of intermediate var --- src/Action_Density.cpp | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) diff --git a/src/Action_Density.cpp b/src/Action_Density.cpp index ccdf09ab9f..d15426e65f 100644 --- a/src/Action_Density.cpp +++ b/src/Action_Density.cpp @@ -309,17 +309,8 @@ const double Action_Density::AMU_ANG_TO_G_CM3 = Constants::NA * 1E-24; // Action_Density::DensityAction() Action::RetType Action_Density::DensityAction(int frameNum, ActionFrame& frm) { - //Matrix_3x3 ucell, recip; - double volume = frm.Frm().BoxCrd().CellVolume(); -/* - if (image_.ImageType() == ORTHO) - volume = frm.Frm().BoxCrd().BoxX() * - frm.Frm().BoxCrd().BoxY() * - frm.Frm().BoxCrd().BoxZ(); - else if (image_.ImageType() == NONORTHO) - volume = frm.Frm().BoxCrd().ToRecip( ucell, recip );*/ // Total mass is in delta_ - double density = delta_ / (volume * AMU_ANG_TO_G_CM3); + double density = delta_ / (frm.Frm().BoxCrd().CellVolume() * AMU_ANG_TO_G_CM3); density_->Add(frameNum, &density); return Action::OK; } From 734487001ea4baddbdf6d6df64416029c8800ecc Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:46:28 -0500 Subject: [PATCH 136/285] Remove old code --- src/Action_Volume.cpp | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/src/Action_Volume.cpp b/src/Action_Volume.cpp index cee54a0460..e1686f51e5 100644 --- a/src/Action_Volume.cpp +++ b/src/Action_Volume.cpp @@ -45,14 +45,8 @@ Action::RetType Action_Volume::Setup(ActionSetup& setup) { // Action_Volume::DoAction() Action::RetType Action_Volume::DoAction(int frameNum, ActionFrame& frm) { - //Matrix_3x3 ucell, recip; double volume = frm.Frm().BoxCrd().CellVolume(); -/* if (image_.ImageType() == ORTHO) - volume = frm.Frm().BoxCrd().BoxX() * - frm.Frm().BoxCrd().BoxY() * - frm.Frm().BoxCrd().BoxZ(); - else if (image_.ImageType() == NONORTHO) - volume = frm.Frm().BoxCrd().ToRecip( ucell, recip );*/ + vol_->Add(frameNum, &volume); return Action::OK; From f4c6ba0a679b2240d2d4f91f120620d4fcc67d50 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:48:31 -0500 Subject: [PATCH 137/285] Remove ToRecip call --- src/Action_Diffusion.cpp | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/src/Action_Diffusion.cpp b/src/Action_Diffusion.cpp index 594422f6ff..632fcf9c53 100644 --- a/src/Action_Diffusion.cpp +++ b/src/Action_Diffusion.cpp @@ -299,7 +299,6 @@ Action::RetType Action_Diffusion::Setup(ActionSetup& setup) { // Action_Diffusion::DoAction() Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; // Load initial frame if necessary if (initial_.empty()) { initial_ = frm.Frm(); @@ -323,8 +322,6 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { // Diffusion calculation if (image_.ImageType() != NOIMAGE) { boxcenter_ = frm.Frm().BoxCrd().Center(); - if (image_.ImageType() == NONORTHO) - frm.Frm().BoxCrd().ToRecip(ucell, recip); } // For averaging over selected atoms double average2 = 0.0; @@ -374,7 +371,7 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { // Previous position in Cartesian space Vec3 pCart( previous_[idx], previous_[idx+1], previous_[idx+2] ); // Current position in fractional coords - Vec3 cFrac = recip * Vec3( XYZ[0], XYZ[1], XYZ[2] ); + Vec3 cFrac = frm.Frm().BoxCrd().FracCell() * Vec3( XYZ[0], XYZ[1], XYZ[2] ); // Look for imaged distance closer to previous than current position double minDist2 = frm.Frm().BoxCrd().Param(Box::X) * frm.Frm().BoxCrd().Param(Box::Y) * @@ -386,7 +383,7 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { if (ix != 0 || iy != 0 || iz != 0) { // Ignore current position Vec3 ixyz(ix, iy, iz); // Current position shifted and back in Cartesian space - Vec3 IMG = ucell.TransposeMult(cFrac + ixyz); + Vec3 IMG = frm.Frm().BoxCrd().UnitCell().TransposeMult(cFrac + ixyz); // Distance from previous position to imaged current position Vec3 dxyz = IMG - pCart; double dist2 = dxyz.Magnitude2(); From 1c6c2ffed5ecdefe80d0b7982f0e87d95e24a3c4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:49:55 -0500 Subject: [PATCH 138/285] Remove ToRecip call --- src/Action_DNAionTracker.cpp | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/src/Action_DNAionTracker.cpp b/src/Action_DNAionTracker.cpp index f82634015b..93a49b8f1e 100644 --- a/src/Action_DNAionTracker.cpp +++ b/src/Action_DNAionTracker.cpp @@ -114,12 +114,8 @@ Action::RetType Action_DNAionTracker::Setup(ActionSetup& setup) { } Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; double d_tmp, dval; Vec3 P1, P2, BASE; - // Setup imaging info if necessary - if (ImageType()==NONORTHO) - frm.Frm().BoxCrd().ToRecip(ucell,recip); // Get center for P1, P2, and Base if (useMass_) { @@ -133,7 +129,7 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { } // Calculate P -- P distance and centroid - double d_pp = DIST2(P1.Dptr(), P2.Dptr(), ImageType(), frm.Frm().BoxCrd(), ucell, recip); + double d_pp = DIST2(P1.Dptr(), P2.Dptr(), ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); Vec3 pp_centroid = (P1 + P2) / 2.0; // Cutoff^2 @@ -141,7 +137,7 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { // Calculate P -- base centroid to median point double d_pbase = DIST2(pp_centroid.Dptr(), BASE.Dptr(), ImageType(), frm.Frm().BoxCrd(), - ucell, recip); + frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); //double d_min = DBL_MAX; if (bintype_ == SHORTEST) @@ -153,11 +149,11 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { { const double* ionxyz = frm.Frm().XYZ(*ion); double d_p1ion = DIST2(P1.Dptr(), ionxyz, ImageType(), frm.Frm().BoxCrd(), - ucell, recip); + frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); double d_p2ion = DIST2(P2.Dptr(), ionxyz, ImageType(), frm.Frm().BoxCrd(), - ucell, recip); + frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); double d_baseion = DIST2(BASE.Dptr(), ionxyz, ImageType(), frm.Frm().BoxCrd(), - ucell, recip); + frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); //mprintf("DEBUG: ion atom %i to P1 is %f\n", *ion+1, sqrt(d_p1ion)); //mprintf("DEBUG: ion atom %i to P2 is %f\n", *ion+1, sqrt(d_p2ion)); //mprintf("DEBUG: ion atom %i to base is %f\n", *ion+1, sqrt(d_baseion)); From e27c9b1cfa6724b0ede19692cde7b42a9c56b617 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 11:52:37 -0500 Subject: [PATCH 139/285] Remove ToRecip call --- src/Action_FixImagedBonds.cpp | 14 +++++--------- src/Action_FixImagedBonds.h | 2 -- 2 files changed, 5 insertions(+), 11 deletions(-) diff --git a/src/Action_FixImagedBonds.cpp b/src/Action_FixImagedBonds.cpp index 97a7caeeca..b30f985bb8 100644 --- a/src/Action_FixImagedBonds.cpp +++ b/src/Action_FixImagedBonds.cpp @@ -63,11 +63,7 @@ Action::RetType Action_FixImagedBonds::Setup(ActionSetup& setup) Action::RetType Action_FixImagedBonds::DoAction(int frameNum, ActionFrame& frm) { Box const& box = frm.Frm().BoxCrd(); - // Calculate box info needed for imaging based on cell type - if (image_.ImageType() == NONORTHO) - box.ToRecip(ucell_, recip_); - else - boxCenter_ = box.Center(); + boxCenter_ = box.Center(); // Starting with the first atom, check every atom bonded to that atom // pseudo-recursively. Ensure that no bond length is longer than half // the box size. If it is adjust the position of the bonded atom to @@ -118,9 +114,9 @@ Action::RetType Action_FixImagedBonds::DoAction(int frameNum, ActionFrame& frm) while (delta[2] < -boxCenter_[2]) { delta[2] += box.Param(Box::Z); boxTrans[2] += box.Param(Box::Z); } } else { // ----- Non-orthorhombic imaging -------- - Vec3 fdelta = recip_ * delta; + Vec3 fdelta = box.FracCell() * delta; // DEBUG -// Vec3 dbgdelta = (recip_ * bondXYZ) - (recip_ * currXYZ); +// Vec3 dbgdelta = (box.FracCell() * bondXYZ) - (box.FracCell() * currXYZ); // fdelta.Print("fdelta"); // dbgdelta.Print("dbgdelta"); // If the distance between current and bonded atom is more than half the cell, @@ -131,8 +127,8 @@ Action::RetType Action_FixImagedBonds::DoAction(int frameNum, ActionFrame& frm) while (fdelta[1] < -0.5) { fdelta[1] += 1.0; boxTrans[1] += 1.0; } while (fdelta[2] > 0.5) { fdelta[2] -= 1.0; boxTrans[2] -= 1.0; } while (fdelta[2] < -0.5) { fdelta[2] += 1.0; boxTrans[2] += 1.0; } - boxTrans = ucell_.TransposeMult( boxTrans ); -// delta = ucell_.TransposeMult( fdelta ); // DEBUG + boxTrans = box.UnitCell().TransposeMult( boxTrans ); +// delta = box.UnitCell().TransposeMult( fdelta ); // DEBUG } // Translate the atom // if (boxTrans[0] != 0.0 || boxTrans[1] != 0.0 || boxTrans[2] != 0.0) diff --git a/src/Action_FixImagedBonds.h b/src/Action_FixImagedBonds.h index 8a3db2991c..7535fe1623 100644 --- a/src/Action_FixImagedBonds.h +++ b/src/Action_FixImagedBonds.h @@ -18,8 +18,6 @@ class Action_FixImagedBonds : public Action { ImagedAction image_ ; ///< Imaging routines CharMask mask_; Vec3 boxCenter_; ///< Box center for current frame - Matrix_3x3 ucell_; ///< Unit cell matrix for current frame - Matrix_3x3 recip_; ///< Recip (frac) matrix for current frame Topology* CurrentParm_; std::vector atomVisited_; int firstSelected_; From 9e509b3bae984e9c10bf5b32a47b74f8e4560490 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 13:32:38 -0500 Subject: [PATCH 140/285] Use UnitCell and FracCell --- src/Action_HydrogenBond.cpp | 24 +++++++++++------------- src/Action_HydrogenBond.h | 3 +-- 2 files changed, 12 insertions(+), 15 deletions(-) diff --git a/src/Action_HydrogenBond.cpp b/src/Action_HydrogenBond.cpp index 878350b970..8ca6d0adbb 100644 --- a/src/Action_HydrogenBond.cpp +++ b/src/Action_HydrogenBond.cpp @@ -538,14 +538,14 @@ Action::RetType Action_HydrogenBond::Setup(ActionSetup& setup) { } // Action_HydrogenBond::Angle() -double Action_HydrogenBond::Angle(const double* XA, const double* XH, const double* XD) const +double Action_HydrogenBond::Angle(const double* XA, const double* XH, const double* XD, Box const& boxIn) const { if (Image_.ImageType() == NOIMAGE) return (CalcAngle(XA, XH, XD)); else { double angle; Vec3 VH = Vec3(XH); - Vec3 H_A = MinImagedVec(VH, Vec3(XA), ucell_, recip_); + Vec3 H_A = MinImagedVec(VH, Vec3(XA), boxIn.UnitCell(), boxIn.FracCell()); Vec3 H_D = Vec3(XD) - VH; double rha = H_A.Magnitude2(); double rhd = H_D.Magnitude2(); @@ -624,7 +624,7 @@ void Action_HydrogenBond::CalcSolvHbonds(int frameNum, double dist2, bool angleSatisfied = true; // For ions, donor atom will be same as h atom so no angle needed. if (d_atom != *h_atom) { - angle = Angle(XYZA, frmIn.XYZ(*h_atom), XYZD); + angle = Angle(XYZA, frmIn.XYZ(*h_atom), XYZD, frmIn.BoxCrd()); angleSatisfied = !(angle < acut_); } if (angleSatisfied) @@ -696,7 +696,7 @@ void Action_HydrogenBond::CalcSiteHbonds(int frameNum, double dist2, // Determine if angle cutoff is satisfied for (Iarray::const_iterator h_atom = SiteD.Hbegin(); h_atom != SiteD.Hend(); ++h_atom) { - double angle = Angle(XYZA, frmIn.XYZ(*h_atom), XYZD); + double angle = Angle(XYZA, frmIn.XYZ(*h_atom), XYZD, frmIn.BoxCrd()); if ( !(angle < acut_) ) { # ifdef _OPENMP @@ -715,8 +715,6 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { # ifdef TIMER t_action_.Start(); # endif - if (Image_.ImagingEnabled()) - frm.Frm().BoxCrd().ToRecip(ucell_, recip_); // Loop over all solute donor sites # ifdef TIMER @@ -746,7 +744,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { Site const& Site1 = Both_[sidx1]; if (mol0 != (*CurrentParm_)[Site1.Idx()].MolNum()) { const double* XYZ1 = frm.Frm().XYZ( Site1.Idx() ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) { // Site 0 donor, Site 1 acceptor @@ -761,7 +759,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { { if (mol0 != (*CurrentParm_)[*a_atom].MolNum()) { const double* XYZ1 = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) CalcSiteHbonds(frameNum, dist2, Site0, XYZ0, *a_atom, XYZ1, frm.Frm(), numHB); } @@ -788,7 +786,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { { Site const& Site1 = Both_[sidx1]; const double* XYZ1 = frm.Frm().XYZ( Site1.Idx() ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) { // Site 0 donor, Site 1 acceptor @@ -801,7 +799,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (Iarray::const_iterator a_atom = Acceptor_.begin(); a_atom != Acceptor_.end(); ++a_atom) { const double* XYZ1 = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) CalcSiteHbonds(frameNum, dist2, Site0, XYZ0, *a_atom, XYZ1, frm.Frm(), numHB); } @@ -849,7 +847,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int sidx = 0; sidx < bothEnd_; sidx++) { const double* UXYZ = frm.Frm().XYZ( Both_[sidx].Idx() ); - double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) { // Solvent site donor, solute site acceptor @@ -862,7 +860,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int sidx = bothEnd_; sidx < Both_.size(); sidx++) { const double* UXYZ = frm.Frm().XYZ( Both_[sidx].Idx() ); - double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) // Solvent site acceptor, solute site donor CalcSolvHbonds(frameNum, dist2, Both_[sidx], UXYZ, Vsite.Idx(), VXYZ, frm.Frm(), numHB, true); @@ -871,7 +869,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (Iarray::const_iterator a_atom = Acceptor_.begin(); a_atom != Acceptor_.end(); ++a_atom) { const double* UXYZ = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_ ); + double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); if ( !(dist2 > dcut2_) ) // Solvent site donor, solute site acceptor CalcSolvHbonds(frameNum, dist2, Vsite, VXYZ, *a_atom, UXYZ, frm.Frm(), numHB, false); diff --git a/src/Action_HydrogenBond.h b/src/Action_HydrogenBond.h index bcd73dc3e4..600bfe42f1 100644 --- a/src/Action_HydrogenBond.h +++ b/src/Action_HydrogenBond.h @@ -28,7 +28,7 @@ class Action_HydrogenBond : public Action { class Hbond; class Bridge; - inline double Angle(const double*, const double*, const double*) const; + inline double Angle(const double*, const double*, const double*, Box const&) const; inline int UU_Set_Idx(int,int) const; inline DataSet_integer* UUset(int,int,int); void AddUU(double,double,int,int,int,int); @@ -77,7 +77,6 @@ class Action_HydrogenBond : public Action { AtomMask SolventAcceptorMask_; AtomMask Mask_; ImagedAction Image_; ///< Hold imaging info. - Matrix_3x3 ucell_, recip_; ///< Unit/recip cell for imaging. # ifdef TIMER Timer t_action_; Timer t_uu_; From dbd75e9e47d955123ee8b5971133ed575e46bfde Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 13:35:56 -0500 Subject: [PATCH 141/285] Remove ToRecip call --- src/Action_Image.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/Action_Image.cpp b/src/Action_Image.cpp index 1d248fe1a6..75d5fc36c2 100644 --- a/src/Action_Image.cpp +++ b/src/Action_Image.cpp @@ -154,7 +154,6 @@ Action::RetType Action_Image::DoAction(int frameNum, ActionFrame& frm) { // Ortho Vec3 bp, bm; // Nonortho - Matrix_3x3 ucell, recip; Vec3 fcom; if (ortho_) { @@ -165,10 +164,9 @@ Action::RetType Action_Image::DoAction(int frameNum, ActionFrame& frm) { } Image::Ortho(frm.ModifyFrm(), bp, bm, offset_, *imageList_); } else { - frm.Frm().BoxCrd().ToRecip( ucell, recip ); if (truncoct_) fcom = Image::SetupTruncoct( frm.Frm(), ComMask_, useMass_, origin_ ); - Image::Nonortho( frm.ModifyFrm(), origin_, fcom, offset_, ucell, recip, truncoct_, + Image::Nonortho( frm.ModifyFrm(), origin_, fcom, offset_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell(), truncoct_, *imageList_); } return Action::MODIFY_COORDS; From a1d74b15d9f9175ef0141bcf40c4f19369e77882 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 13:38:14 -0500 Subject: [PATCH 142/285] Remove ToRecip call --- src/Action_LIE.cpp | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/src/Action_LIE.cpp b/src/Action_LIE.cpp index 2f70812323..72d215e63e 100644 --- a/src/Action_LIE.cpp +++ b/src/Action_LIE.cpp @@ -159,11 +159,9 @@ double Action_LIE::Calculate_LJ(Frame const& frameIn, Topology const& parmIn) co double dist2; // Get imaged distance - Matrix_3x3 ucell, recip; switch( ImageType() ) { case NONORTHO: - frameIn.BoxCrd().ToRecip(ucell, recip); - dist2 = DIST2_ImageNonOrtho(atm1, atm2, ucell, recip); + dist2 = DIST2_ImageNonOrtho(atm1, atm2, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); break; case ORTHO: dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); @@ -203,11 +201,9 @@ double Action_LIE::Calculate_Elec(Frame const& frameIn) const { double dist2; // Get imaged distance - Matrix_3x3 ucell, recip; switch( ImageType() ) { case NONORTHO: - frameIn.BoxCrd().ToRecip(ucell, recip); - dist2 = DIST2_ImageNonOrtho(atm1, atm2, ucell, recip); + dist2 = DIST2_ImageNonOrtho(atm1, atm2, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); break; case ORTHO: dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); From aa2650a852101c35ac2ec6e3ce42cb775b728e08 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 13:43:11 -0500 Subject: [PATCH 143/285] Remove ToRecip call --- src/Action_MinImage.cpp | 18 ++++++++---------- src/Action_MinImage.h | 3 +-- 2 files changed, 9 insertions(+), 12 deletions(-) diff --git a/src/Action_MinImage.cpp b/src/Action_MinImage.cpp index e14c0e7a45..4540007619 100644 --- a/src/Action_MinImage.cpp +++ b/src/Action_MinImage.cpp @@ -119,15 +119,15 @@ static void WriteMatrix(Matrix_3x3 const& ucell, PDBfile& pdbout, const char* na } */ -double Action_MinImage::MinNonSelfDist2(Vec3 const& a1, Vec3 const& a2) { +double Action_MinImage::MinNonSelfDist2(Vec3 const& a1, Vec3 const& a2, Box const& boxIn) { // a1.Print("A1"); // a2.Print("A2"); - Vec3 frac1 = recip_ * a1; // a1 in fractional coords + Vec3 frac1 = boxIn.FracCell() * a1; // a1 in fractional coords // NOTE: Do not use 'floor' here since we want to keep a1/a2 in same ref frame // frac1.Print("A1 fractional coords"); - Vec3 T1 = ucell_.TransposeMult(frac1); // a1 back in Cartesian space + Vec3 T1 = boxIn.UnitCell().TransposeMult(frac1); // a1 back in Cartesian space // pdbout_.WriteATOM("O1", 6, T1[0], T1[1], T1[2], "O1", 1.0); // DEBUG - Vec3 frac2 = recip_ * a2; // a2 in fractional coords + Vec3 frac2 = boxIn.FracCell() * a2; // a2 in fractional coords // frac2.Print("A2 fractional coords"); // Floor // Vec3 floor1(frac1[0] - floor(frac1[0]), frac1[1] - floor(frac1[1]), frac1[2] - floor(frac1[2])); @@ -141,8 +141,8 @@ double Action_MinImage::MinNonSelfDist2(Vec3 const& a1, Vec3 const& a2) { for (int iz = -1; iz < 2; iz++) { if (ix != 0 || iy != 0 || iz != 0) { // Ignore a2 self Vec3 ixyz(ix, iy, iz); -// Vec3 t1 = ucell_.TransposeMult(frac1 + ixyz); // DEBUG - Vec3 t2 = ucell_.TransposeMult(frac2 + ixyz); // a2 image back in Cartesian space +// Vec3 t1 = boxIn.UnitCell().TransposeMult(frac1 + ixyz); // DEBUG + Vec3 t2 = boxIn.UnitCell().TransposeMult(frac2 + ixyz); // a2 image back in Cartesian space // Write out imaged coordinates // std::string name1 = "T1" + integerToString(ndist); // DEBUG // std::string name2 = "T2" + integerToString(ndist); // DEBUG @@ -168,8 +168,6 @@ Action::RetType Action_MinImage::DoAction(int frameNum, ActionFrame& frm) { // pdbout_.OpenWrite("minimage.pdb"); double Dist2; - frm.Frm().BoxCrd().ToRecip(ucell_, recip_); - if (calcUsingMask_) { // Use center of mask1 and mask2 Vec3 a1, a2; @@ -185,7 +183,7 @@ Action::RetType Action_MinImage::DoAction(int frameNum, ActionFrame& frm) { // WriteMatrix( ucell, pdbout, "UNT", 3); // WriteMatrix( recip, pdbout, "RCP", 4); - Dist2 = MinNonSelfDist2(a1, a2); + Dist2 = MinNonSelfDist2(a1, a2, frm.Frm().BoxCrd()); Dist2 = sqrt( Dist2 ); } else { // Look at all atoms in mask1/mask2 @@ -206,7 +204,7 @@ Action::RetType Action_MinImage::DoAction(int frameNum, ActionFrame& frm) { a1 = Vec3(frm.Frm().XYZ( Mask1_[m1] )); for (m2 = 0; m2 < m2end; m2++) { - Dist2 = MinNonSelfDist2( a1, Vec3(frm.Frm().XYZ(Mask2_[m2])) ); + Dist2 = MinNonSelfDist2( a1, Vec3(frm.Frm().XYZ(Mask2_[m2])), frm.Frm().BoxCrd() ); if (Dist2 < minDist_[mythread]) { minDist_[mythread] = Dist2; minAtom1_[mythread] = Mask1_[m1]; diff --git a/src/Action_MinImage.h b/src/Action_MinImage.h index c3919516b1..a323835cf0 100644 --- a/src/Action_MinImage.h +++ b/src/Action_MinImage.h @@ -15,10 +15,9 @@ class Action_MinImage: public Action { Action::RetType DoAction(int, ActionFrame&); void Print() {} - double MinNonSelfDist2(Vec3 const&, Vec3 const&); + double MinNonSelfDist2(Vec3 const&, Vec3 const&, Box const&); ImagedAction image_; - Matrix_3x3 ucell_, recip_; DataSet* dist_; ///< Will hold DataSet of calculated distances. DataSet* atom1_; DataSet* atom2_; From d8e9a80d2e6b38e0ae81a5c8ce253ab7b0c02f94 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 29 Dec 2020 13:48:12 -0500 Subject: [PATCH 144/285] Remove ucell and recip from class, no more ToRecip --- src/Action_NativeContacts.cpp | 7 ++----- src/Action_NativeContacts.h | 1 - 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/src/Action_NativeContacts.cpp b/src/Action_NativeContacts.cpp index b686e68b0f..ec527b6760 100644 --- a/src/Action_NativeContacts.cpp +++ b/src/Action_NativeContacts.cpp @@ -122,7 +122,7 @@ int Action_NativeContacts::SetupContactLists(Topology const& parmIn, Frame const #define SetNativeContact() { \ if (ValidContact(*c1, *c2, parmIn)) { \ double Dist2 = DIST2(fIn.XYZ(*c1), fIn.XYZ(*c2), image_.ImageType(), \ - fIn.BoxCrd(), ucell_, recip_); \ + fIn.BoxCrd(), fIn.BoxCrd().UnitCell(), fIn.BoxCrd().FracCell()); \ minDist2 = std::min( Dist2, minDist2 ); \ maxDist2 = std::max( Dist2, maxDist2 ); \ if (Dist2 < distance_) { \ @@ -457,8 +457,6 @@ Action::RetType Action_NativeContacts::Init(ArgList& actionArgs, ActionInit& ini if (!first_) { // Set up imaging info for ref parm image_.SetupImaging( REF.CoordsInfo().TrajBox().Type() ); - if (image_.ImageType() == NONORTHO) - REF.Coord().BoxCrd().ToRecip(ucell_, recip_); if (DetermineNativeContacts( REF.Parm(), REF.Coord() )) return Action::ERR; } return Action::OK; @@ -497,7 +495,7 @@ bool Action_NativeContacts::ValidContact(int a1, int a2, Topology const& parmIn) #define UpdateNativeContact(M1_, M2_, CI1_, CI2_) { \ if (ValidContact(M1_[c1], M2_[c2], *CurrentParm_)) { \ double Dist2 = DIST2(frm.Frm().XYZ(M1_[c1]), frm.Frm().XYZ(M2_[c2]), \ - image_.ImageType(), frm.Frm().BoxCrd(), ucell_, recip_); \ + image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); \ minDist2 = std::min( Dist2, minDist2 ); \ maxDist2 = std::max( Dist2, maxDist2 ); \ if (Dist2 < distance_) { \ @@ -543,7 +541,6 @@ bool Action_NativeContacts::ValidContact(int a1, int a2, Topology const& parmIn) // Action_NativeContacts::DoAction() Action::RetType Action_NativeContacts::DoAction(int frameNum, ActionFrame& frm) { - if (image_.ImageType() == NONORTHO) frm.Frm().BoxCrd().ToRecip(ucell_, recip_); if (first_) { mprintf("\tUsing first frame to determine native contacts.\n"); if (DetermineNativeContacts( *CurrentParm_, frm.Frm() )) return Action::ERR; diff --git a/src/Action_NativeContacts.h b/src/Action_NativeContacts.h index bc1f8a5872..bda7264642 100644 --- a/src/Action_NativeContacts.h +++ b/src/Action_NativeContacts.h @@ -71,7 +71,6 @@ class Action_NativeContacts : public Action { const Topology* refParm_; ///< For printing out contact PDB. // TODO: Replace these with new DataSet type DataSetList* masterDSL_; - Matrix_3x3 ucell_, recip_; /// Define contact, atom pair. class contactType; /// Define contact pair. From 5da92bbf3ccd437278cba2c730576066508ff06b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 30 Dec 2020 19:17:16 -0500 Subject: [PATCH 145/285] Remove ToRecip call --- src/Action_NMRrst.cpp | 6 ++---- src/Action_NMRrst.h | 1 - 2 files changed, 2 insertions(+), 5 deletions(-) diff --git a/src/Action_NMRrst.cpp b/src/Action_NMRrst.cpp index b89514f43c..2e811a966c 100644 --- a/src/Action_NMRrst.cpp +++ b/src/Action_NMRrst.cpp @@ -519,7 +519,7 @@ void Action_NMRrst::ProcessNoeArray(NOEtypeArray& Narray, Frame const& frameIn, double dist2 = DIST2(frameIn.XYZ(my_noe->Site1().Idx(idx1)), frameIn.XYZ(my_noe->Site2().Idx(idx2)), Image_.ImageType(), frameIn.BoxCrd(), - ucell_, recip_); + frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); if (shortest_dist2 < 0.0 || dist2 < shortest_dist2) { shortest_dist2 = dist2; shortest_idx1 = idx1; @@ -537,8 +537,6 @@ Action::RetType Action_NMRrst::DoAction(int frameNum, ActionFrame& frm) { double Dist; Vec3 a1, a2; - if (Image_.ImageType() == NONORTHO) - frm.Frm().BoxCrd().ToRecip(ucell_, recip_); // NOEs from file. for (noeDataArray::iterator noe = NOEs_.begin(); noe != NOEs_.end(); ++noe) { if ( noe->active_ ) { @@ -551,7 +549,7 @@ Action::RetType Action_NMRrst::DoAction(int frameNum, ActionFrame& frm) { } switch ( Image_.ImageType() ) { - case NONORTHO: Dist = DIST2_ImageNonOrtho(a1, a2, ucell_, recip_); break; + case NONORTHO: Dist = DIST2_ImageNonOrtho(a1, a2, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); break; case ORTHO: Dist = DIST2_ImageOrtho(a1, a2, frm.Frm().BoxCrd()); break; case NOIMAGE: Dist = DIST2_NoImage(a1, a2); break; } diff --git a/src/Action_NMRrst.h b/src/Action_NMRrst.h index b5ca70e174..ea94e2a06f 100644 --- a/src/Action_NMRrst.h +++ b/src/Action_NMRrst.h @@ -58,7 +58,6 @@ class Action_NMRrst: public Action { void AnalyzeNoeArray(NOEtypeArray&, CpptrajFile*) const; ImagedAction Image_; - Matrix_3x3 ucell_, recip_; std::string setname_; CpptrajFile* findOutput_; CpptrajFile* specOutput_; From ea9c55ceccf3b62723af6432943887f57969a234 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 30 Dec 2020 19:30:15 -0500 Subject: [PATCH 146/285] Add radial test with volume keyword --- test/Test_Radial/RunTest.sh | 6 +++-- test/Test_Radial/WatO-Trp.volume.agr.save | 28 +++++++++++++++++++++++ 2 files changed, 32 insertions(+), 2 deletions(-) create mode 100644 test/Test_Radial/WatO-Trp.volume.agr.save diff --git a/test/Test_Radial/RunTest.sh b/test/Test_Radial/RunTest.sh index c47bed3d44..7fd48a3583 100755 --- a/test/Test_Radial/RunTest.sh +++ b/test/Test_Radial/RunTest.sh @@ -3,7 +3,7 @@ . ../MasterTest.sh CleanFiles radial.in Radial.agr cRadial.agr WatO-Trp4.agr WatO-Trp4.raw.agr \ - WatO-Trp4.byres.agr WatO-Trp.agr + WatO-Trp4.byres.agr WatO-Trp.agr WatO-Trp.volume.agr TESTNAME='Radial test' Requires netcdf maxthreads 10 @@ -17,7 +17,8 @@ radial cRadial.agr 0.5 10.0 :5 :WAT@O center1 radial WatO-Trp4.agr 0.5 10.0 :WAT@O :4&!@C,O,CA,HA,N,H center2 \ intrdf WatO-Trp4.raw.agr rawrdf WatO-Trp4.raw.agr radial WatO-Trp4.byres.agr 0.5 10.0 :WAT@O :4&!@C,O,CA,HA,N,H byres2 -radial out WatO-Trp.agr 0.5 10.0 :WAT@O :TRP byres2 +radial out WatO-Trp.agr 0.5 10.0 :WAT@O :TRP byres2 +radial out WatO-Trp.volume.agr 0.5 10.0 :WAT@O :TRP volume EOF INPUT="-i radial.in" @@ -28,6 +29,7 @@ DoTest WatO-Trp4.agr.save WatO-Trp4.agr DoTest WatO-Trp4.raw.agr.save WatO-Trp4.raw.agr DoTest WatO-Trp4.agr.save WatO-Trp4.byres.agr DoTest WatO-Trp.agr.save WatO-Trp.agr +DoTest WatO-Trp.volume.agr.save WatO-Trp.volume.agr EndTest diff --git a/test/Test_Radial/WatO-Trp.volume.agr.save b/test/Test_Radial/WatO-Trp.volume.agr.save new file mode 100644 index 0000000000..cd11507fad --- /dev/null +++ b/test/Test_Radial/WatO-Trp.volume.agr.save @@ -0,0 +1,28 @@ +@with g0 +@ xaxis label "Distance (Ang)" +@ yaxis label "" +@ legend 0.2, 0.995 +@ legend char size 0.60 +@ s0 legend ":WAT@O => :TRP" +@target G0.S0 +@type xy + 0.250 0.000000 + 0.750 0.000000 + 1.250 0.000000 + 1.750 0.032149 + 2.250 0.057474 + 2.750 0.242166 + 3.250 0.366266 + 3.750 0.496398 + 4.250 0.507767 + 4.750 0.514473 + 5.250 0.533186 + 5.750 0.577641 + 6.250 0.613773 + 6.750 0.665082 + 7.250 0.707213 + 7.750 0.725302 + 8.250 0.778697 + 8.750 0.810055 + 9.250 0.851482 + 9.750 0.884541 From 755698353decbcca1b16896f0817a69fe8dcd2a5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 30 Dec 2020 19:33:27 -0500 Subject: [PATCH 147/285] Remove ToRecip calls --- src/Action_PairDist.cpp | 4 +--- src/Action_Radial.cpp | 18 +++++++----------- 2 files changed, 8 insertions(+), 14 deletions(-) diff --git a/src/Action_PairDist.cpp b/src/Action_PairDist.cpp index 301260974b..13de3f61b6 100644 --- a/src/Action_PairDist.cpp +++ b/src/Action_PairDist.cpp @@ -155,7 +155,6 @@ Action::RetType Action_PairDist::Setup(ActionSetup& setup) { Action::RetType Action_PairDist::DoAction(int frameNum, ActionFrame& frm) { unsigned long bin, j; double Dist = 0.0; - Matrix_3x3 ucell, recip; Vec3 a1, a2; std::vector tmp; // per frame histogram @@ -169,8 +168,7 @@ Action::RetType Action_PairDist::DoAction(int frameNum, ActionFrame& frm) { switch (ImageType() ) { case NONORTHO: - frm.Frm().BoxCrd().ToRecip(ucell, recip); - Dist = DIST2_ImageNonOrtho(a1, a2, ucell, recip); + Dist = DIST2_ImageNonOrtho(a1, a2, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); break; case ORTHO: Dist = DIST2_ImageOrtho(a1, a2, frm.Frm().BoxCrd()); diff --git a/src/Action_Radial.cpp b/src/Action_Radial.cpp index d0a4e1d43c..316f386dc2 100644 --- a/src/Action_Radial.cpp +++ b/src/Action_Radial.cpp @@ -410,7 +410,6 @@ Action::RetType Action_Radial::Setup(ActionSetup& setup) { // NOTE: Because of maximum2 not essential to check idx>numBins? Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { double D; - Matrix_3x3 ucell, recip; int atom1, atom2; int nmask1, nmask2; int idx; @@ -418,12 +417,9 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { int mythread; # endif - // Set imaging information and store volume if specified - // NOTE: Ucell and recip only needed for non-orthogonal boxes. - if (image_.ImagingEnabled() || useVolume_) { - D = frm.Frm().BoxCrd().ToRecip(ucell,recip); - if (useVolume_) volume_ += D; - } + // Store volume if specified + if (useVolume_) + volume_ += frm.Frm().BoxCrd().CellVolume(); // --------------------------------------------- if ( rmode_ == NORMAL ) { // Calculation of all atoms in Mask1 to all atoms in Mask2 @@ -442,7 +438,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { atom2 = InnerMask_[nmask2]; if (atom1 != atom2) { D = DIST2( frm.Frm().XYZ(atom1), frm.Frm().XYZ(atom2), - image_.ImageType(), frm.Frm().BoxCrd(), ucell, recip); + image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); if (D <= maximum2_) { // NOTE: Can we modify the histogram to store D^2? D = sqrt(D); @@ -480,7 +476,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { atom2 = InnerMask_[nmask2]; if ( (*currentParm_)[atom1].MolNum() != (*currentParm_)[atom2].MolNum() ) { D = DIST2( frm.Frm().XYZ(atom1), frm.Frm().XYZ(atom2), - image_.ImageType(), frm.Frm().BoxCrd(), ucell, recip); + image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); if (D <= maximum2_) { // NOTE: Can we modify the histogram to store D^2? D = sqrt(D); @@ -518,7 +514,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { if (site1 != *site2) { Vec3 com2 = frm.Frm().VGeometricCenter( *site2 ); D = DIST2(com1.Dptr(), com2.Dptr(), image_.ImageType(), - frm.Frm().BoxCrd(), ucell, recip); + frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); if (D <= maximum2_) { D = sqrt(D); //mprintf("MASKLOOP: %10i %10i %10.4f\n",atom1,atom2,D); @@ -550,7 +546,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { for (nmask2 = 0; nmask2 < mask2_max; nmask2++) { atom2 = InnerMask_[nmask2]; D = DIST2(coord_center.Dptr(), frm.Frm().XYZ(atom2), image_.ImageType(), - frm.Frm().BoxCrd(), ucell, recip); + frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); if (D <= maximum2_) { // NOTE: Can we modify the histogram to store D^2? D = sqrt(D); From d6db4668cdb7eec433a8078b3a12ae6c3d54fe89 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 30 Dec 2020 19:34:51 -0500 Subject: [PATCH 148/285] Remove ToRecip --- src/Action_RandomizeIons.cpp | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/src/Action_RandomizeIons.cpp b/src/Action_RandomizeIons.cpp index 7712189a8b..d7b9fb3eac 100644 --- a/src/Action_RandomizeIons.cpp +++ b/src/Action_RandomizeIons.cpp @@ -118,10 +118,6 @@ Action::RetType Action_RandomizeIons::Setup(ActionSetup& setup) { // Action_RandomizeIons::DoAction() Action::RetType Action_RandomizeIons::DoAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; - - if (image_.ImageType() == NONORTHO) - frm.Frm().BoxCrd().ToRecip(ucell, recip); // Loop over all solvent molecules and mark those that are too close to the solute int n_active_solvent = 0; for (unsigned int idx = 0; idx != solvMols_.size(); idx++) { @@ -133,7 +129,7 @@ Action::RetType Action_RandomizeIons::DoAction(int frameNum, ActionFrame& frm) { for (AtomMask::const_iterator atom = around_.begin(); atom != around_.end(); ++atom) { double dist = DIST2( solventXYZ, frm.Frm().XYZ(*atom), image_.ImageType(), - frm.Frm().BoxCrd(), ucell, recip); + frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); if (dist < min_) { solvent_[idx] = false; //mprintf("RANDOMIZEIONS: water %i only %.2f ang from around @%i\n", @@ -179,7 +175,7 @@ Action::RetType Action_RandomizeIons::DoAction(int frameNum, ActionFrame& frm) { { if (*ion1 != *ion2) { double dist = DIST2( solventXYZ, frm.Frm().XYZ(*ion2), image_.ImageType(), - frm.Frm().BoxCrd(), ucell, recip); + frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); if (dist < overlap_) { // This solvent mol is too close to another ion. solvent_[idx] = false; From 4171cc1b36c798fae1babe054619e3bc1fb5e830 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 30 Dec 2020 19:36:40 -0500 Subject: [PATCH 149/285] Remove ToRecip call --- src/Action_ReplicateCell.cpp | 5 ++--- src/Action_ReplicateCell.h | 1 - 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/src/Action_ReplicateCell.cpp b/src/Action_ReplicateCell.cpp index a357d85b0b..e05b66a50d 100644 --- a/src/Action_ReplicateCell.cpp +++ b/src/Action_ReplicateCell.cpp @@ -179,7 +179,6 @@ Action::RetType Action_ReplicateCell::DoAction(int frameNum, ActionFrame& frm) { unsigned int id; Vec3 frac, t2; - frm.Frm().BoxCrd().ToRecip(ucell_, recip_); int shift = Mask1_.Nselected() * 3; # ifdef _OPENMP # pragma omp parallel private(idx, newFrameIdx, id) firstprivate(frac, t2) @@ -188,14 +187,14 @@ Action::RetType Action_ReplicateCell::DoAction(int frameNum, ActionFrame& frm) { # endif for (idx = 0; idx < Mask1_.Nselected(); idx++) { // Convert to fractional coords - frac = recip_ * Vec3(frm.Frm().XYZ( Mask1_[idx] )); + frac = frm.Frm().BoxCrd().FracCell() * Vec3(frm.Frm().XYZ( Mask1_[idx] )); //mprintf("DEBUG: Atom %i frac={ %g %g %g }\n", Mask1_[idx]+1, frac[0], frac[1], frac[2]); // replicate in each direction newFrameIdx = idx * 3; for (id = 0; id != directionArray_.size(); id+=3, newFrameIdx += shift) { // Convert back to Cartesian coords. - t2 = ucell_.TransposeMult(frac + Vec3(directionArray_[id ], + t2 = frm.Frm().BoxCrd().UnitCell().TransposeMult(frac + Vec3(directionArray_[id ], directionArray_[id+1], directionArray_[id+2])); combinedFrame_[newFrameIdx ] = t2[0]; diff --git a/src/Action_ReplicateCell.h b/src/Action_ReplicateCell.h index 891bba4752..05aa3d6ea8 100644 --- a/src/Action_ReplicateCell.h +++ b/src/Action_ReplicateCell.h @@ -19,7 +19,6 @@ class Action_ReplicateCell: public Action { void Print() {} ImagedAction image_; ///< Imaging routines - Matrix_3x3 ucell_, recip_; ///< Matrices for imaging typedef std::vector Iarray; Iarray directionArray_; ///< Array of directions to replicate (x,y,z) ActionTopWriter topWriter_; ///< Used to write replicated cell topology From eab14bebb5180d387859f1179eb6a9f5046b486d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 09:31:58 -0500 Subject: [PATCH 150/285] Remove ToRecip --- src/Action_Spam.cpp | 8 ++------ src/Action_Spam.h | 2 -- 2 files changed, 2 insertions(+), 8 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 3a7ebe2578..cc818f4bd4 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -393,8 +393,7 @@ double Action_Spam::Ecalc(int i, int j, double dist2) const { Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) { t_action_.Start(); - frameIn.BoxCrd().ToRecip(ucell_, recip_); - int retVal = pairList_.CreatePairList(frameIn, ucell_, recip_, mask_); + int retVal = pairList_.CreatePairList(frameIn, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell(), mask_); if (retVal != 0) { mprinterr("Error: Grid setup failed.\n"); return Action::ERR; @@ -500,7 +499,7 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { double dist2; // Get imaged distance switch( image_.ImageType() ) { - case NONORTHO : dist2 = DIST2_ImageNonOrtho(atm1, atm2, ucell_, recip_); break; + case NONORTHO : dist2 = DIST2_ImageNonOrtho(atm1, atm2, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); break; case ORTHO : dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); break; default : dist2 = DIST2_NoImage(atm1, atm2); break; } @@ -526,9 +525,6 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { /** Carries out SPAM analysis on a typical system */ Action::RetType Action_Spam::DoSPAM(int frameNum, Frame& frameIn) { t_action_.Start(); - // Calculate unit cell and fractional matrices for non-orthorhombic system - if ( image_.ImageType() == NONORTHO ) - frameIn.BoxCrd().ToRecip(ucell_, recip_); t_resCom_.Start(); /* A list of all solvent residues and the sites that they are reserved for. An * unreserved solvent residue has an index -1. At the end, we will go through diff --git a/src/Action_Spam.h b/src/Action_Spam.h index ffbc5a7758..6234655b59 100644 --- a/src/Action_Spam.h +++ b/src/Action_Spam.h @@ -65,8 +65,6 @@ class Action_Spam: public Action { ImagedAction image_; ///< Imaging routines. PairList pairList_; ///< Atom pair list (purewater_ only) Iarray watidx_; ///< Hold water index for each atom (starting from 0). - Matrix_3x3 ucell_; ///< Unit cell matrix - Matrix_3x3 recip_; ///< Fractional matrix std::string solvname_; ///< Name of the solvent residues double DG_BULK_; ///< SPAM free energy of the bulk solvent double DH_BULK_; ///< SPAM enthalpy of the bulk solvent From b83f21b6c3b97fd409a1040c619f5cc1db5aee0c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 09:34:14 -0500 Subject: [PATCH 151/285] Remove ToRecip --- src/Action_STFC_Diffusion.cpp | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/src/Action_STFC_Diffusion.cpp b/src/Action_STFC_Diffusion.cpp index 372889dcda..f3fe8bcead 100644 --- a/src/Action_STFC_Diffusion.cpp +++ b/src/Action_STFC_Diffusion.cpp @@ -423,14 +423,10 @@ Action::RetType Action_STFC_Diffusion::DoAction(int frameNum, ActionFrame& frm) for ( AtomMask::const_iterator atom2 = mask2_.begin(); atom2 != mask2_.end(); ++atom2) { const double* XYZ2 = frm.Frm().XYZ(*atom2); - Matrix_3x3 ucell, recip; switch ( image_.ImageType() ) { - case NONORTHO: - frm.Frm().BoxCrd().ToRecip(ucell, recip); - dist2 = DIST2_ImageNonOrtho(XYZ1, XYZ2, ucell, recip); - break; - case ORTHO: dist2 = DIST2_ImageOrtho(XYZ1, XYZ2, frm.Frm().BoxCrd()); break; - case NOIMAGE: dist2 = DIST2_NoImage(XYZ1, XYZ2); break; + case NONORTHO: dist2 = DIST2_ImageNonOrtho(XYZ1, XYZ2, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); break; + case ORTHO: dist2 = DIST2_ImageOrtho(XYZ1, XYZ2, frm.Frm().BoxCrd()); break; + case NOIMAGE: dist2 = DIST2_NoImage(XYZ1, XYZ2); break; } // Find minimum distance. if (dist2 < minDist) { From e72b9490700be273b56bd2531541139411f571ea Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 09:35:24 -0500 Subject: [PATCH 152/285] Remove ToRecip --- src/Action_Unwrap.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/Action_Unwrap.cpp b/src/Action_Unwrap.cpp index d16492c409..86be678062 100644 --- a/src/Action_Unwrap.cpp +++ b/src/Action_Unwrap.cpp @@ -124,7 +124,6 @@ Action::RetType Action_Unwrap::Setup(ActionSetup& setup) { // Action_Unwrap::DoAction() Action::RetType Action_Unwrap::DoAction(int frameNum, ActionFrame& frm) { - Matrix_3x3 ucell, recip; if (RefFrame_.empty()) { // Set reference structure if not already set RefFrame_ = frm.Frm(); @@ -134,8 +133,7 @@ Action::RetType Action_Unwrap::DoAction(int frameNum, ActionFrame& frm) { if (orthogonal_) Image::UnwrapOrtho( frm.ModifyFrm(), RefFrame_, *imageList_, allEntities_ ); else { - frm.Frm().BoxCrd().ToRecip( ucell, recip ); - Image::UnwrapNonortho( frm.ModifyFrm(), RefFrame_, *imageList_, allEntities_, ucell, recip ); + Image::UnwrapNonortho( frm.ModifyFrm(), RefFrame_, *imageList_, allEntities_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); } return Action::MODIFY_COORDS; From 42d36f4fd524f8ff2e65610329369ee954b674d5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 09:39:39 -0500 Subject: [PATCH 153/285] Remove ToRecip calls --- src/Action_Vector.cpp | 14 +++++--------- 1 file changed, 5 insertions(+), 9 deletions(-) diff --git a/src/Action_Vector.cpp b/src/Action_Vector.cpp index 253389270b..3bb73512c2 100644 --- a/src/Action_Vector.cpp +++ b/src/Action_Vector.cpp @@ -419,23 +419,19 @@ void Action_Vector::CorrPlane(Frame const& currentFrame) { // Action_Vector::UnitCell() void Action_Vector::UnitCell(Box const& box) { - Matrix_3x3 ucell, recip; - box.ToRecip( ucell, recip ); switch ( mode_ ) { - case BOX_X: Vec_->AddVxyzo( ucell.Row1(), Vec3(0.0) ); break; - case BOX_Y: Vec_->AddVxyzo( ucell.Row2(), Vec3(0.0) ); break; - case BOX_Z: Vec_->AddVxyzo( ucell.Row3(), Vec3(0.0) ); break; - case BOX_CTR: Vec_->AddVxyz( ucell.TransposeMult(Vec3(0.5)) ); break; + case BOX_X : Vec_->AddVxyzo( box.UnitCell().Row1(), Vec3(0.0) ); break; + case BOX_Y : Vec_->AddVxyzo( box.UnitCell().Row2(), Vec3(0.0) ); break; + case BOX_Z : Vec_->AddVxyzo( box.UnitCell().Row3(), Vec3(0.0) ); break; + case BOX_CTR : Vec_->AddVxyz( box.UnitCell().TransposeMult(Vec3(0.5)) ); break; default: return; } } // Action_Vector::MinImage() void Action_Vector::MinImage(Frame const& frm) { - Matrix_3x3 ucell, recip; - frm.BoxCrd().ToRecip( ucell, recip ); Vec3 com1 = frm.VCenterOfMass(mask_); - Vec_->AddVxyzo( MinImagedVec(com1, frm.VCenterOfMass(mask2_), ucell, recip), com1 ); + Vec_->AddVxyzo( MinImagedVec(com1, frm.VCenterOfMass(mask2_), frm.BoxCrd().UnitCell(), frm.BoxCrd().FracCell()), com1 ); } /// \return The center of selected elements in given array. From d9e66328a6a3f7ec561dee3bdb090f1906c3a325 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 09:45:39 -0500 Subject: [PATCH 154/285] Remove ToRecip calls. --- src/Action_XtalSymm.cpp | 15 ++++++--------- 1 file changed, 6 insertions(+), 9 deletions(-) diff --git a/src/Action_XtalSymm.cpp b/src/Action_XtalSymm.cpp index 3bcd10dc3e..a8eb66fb65 100644 --- a/src/Action_XtalSymm.cpp +++ b/src/Action_XtalSymm.cpp @@ -206,9 +206,8 @@ const Vec3 corig = orig.VCenterOfMass(0, orig.Natom()); Vec3 cothr = othr.VCenterOfMass(0, othr.Natom()); Vec3 cdiff = cothr - corig; - Matrix_3x3 U, invU; - U = RefFrame_.BoxCrd().UnitCell(); - RefFrame_.BoxCrd().ToRecip(U, invU); + Matrix_3x3 const& U = RefFrame_.BoxCrd().UnitCell(); + Matrix_3x3 const& invU = RefFrame_.BoxCrd().FracCell(); cdiff = invU * cdiff; const double nearTwo = 1.999999999; double minx = floor(cdiff[0] - nearTwo); @@ -665,8 +664,6 @@ Action::RetType Action_XtalSymm::DoAction(int frameNum, ActionFrame& frm) { int i, j; Frame orig; - Matrix_3x3 U, invU; - // Allocate space for the subunit frames orig = Frame(Masks_[0].Nselected()); @@ -683,8 +680,8 @@ Action::RetType Action_XtalSymm::DoAction(int frameNum, ActionFrame& frm) // Ensure this is only done once FIXME ok? refType_ = NONE; - U = RefFrame_.BoxCrd().UnitCell(); - RefFrame_.BoxCrd().ToRecip(U, invU); + Matrix_3x3 const& U = RefFrame_.BoxCrd().UnitCell(); + Matrix_3x3 const& invU = RefFrame_.BoxCrd().FracCell(); XtalDock* leads = new XtalDock[nops_ * nops_ * 125]; // TODO vector? int nLead = 0; for (i = 0; i < nops_; i++) { @@ -820,8 +817,8 @@ Action::RetType Action_XtalSymm::DoAction(int frameNum, ActionFrame& frm) // Loop over all subunits, set them according to the correct displacements from // the original subunits (imaging considerations), and apply the transformations. - U = frm.Frm().BoxCrd().UnitCell(); - frm.Frm().BoxCrd().ToRecip(U, invU); + Matrix_3x3 const& U = frm.Frm().BoxCrd().UnitCell(); + Matrix_3x3 const& invU = frm.Frm().BoxCrd().FracCell(); orig = Frame(Masks_[0].Nselected()); orig.SetCoordinates(frm.Frm(), Masks_[0]); From ecccabbe12ed34015ff79406c5241ac9daab20a2 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 09:50:07 -0500 Subject: [PATCH 155/285] Add more documentation for UnitCell() and FracCell(); specifically how to convert to and from Fractional/Cartesian coords. --- src/Box.h | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/Box.h b/src/Box.h index 98f0d809c8..a4b19a17c4 100644 --- a/src/Box.h +++ b/src/Box.h @@ -67,9 +67,16 @@ class Box { bool HasBox() const { return (btype_ != NOBOX); } Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } - /// \return the unit cell matrix + /// \return the unit cell matrix. + /** The rows of this matrix represent the cell axes A, B C. + * Fractional coords F can be converted to Cartesian coords C via + * C = UnitCell().TransposeMult( F ) + */ Matrix_3x3 const& UnitCell() const { return unitCell_; } - /// \return the fractional cell matrix + /// \return the fractional cell matrix. + /** Cartesian coords C can be converted to fractional coords F via + * F = FracCell() * C + */ Matrix_3x3 const& FracCell() const { return fracCell_; } /// \return the cell volume double CellVolume() const { return cellVolume_; } From 0bfd7fe22a00098a8619ace30efe48479c255159 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 13:06:35 -0500 Subject: [PATCH 156/285] Add correct way to determine box center, but do not enable yet since it breaks tests and I'm not 100% sure its the exact right thing yet --- src/Box.h | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/Box.h b/src/Box.h index a4b19a17c4..b1d72cd3d1 100644 --- a/src/Box.h +++ b/src/Box.h @@ -65,7 +65,13 @@ class Box { double Param(ParamType p) const { return box_[p]; } /// \return True if box info present bool HasBox() const { return (btype_ != NOBOX); } + /// \return Vector containing box center. Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } + /// \return Vector containing box center. + // TODO Pretty sure this is the right way to calculate box center, but it breaks + // tests so more testing is needed. + //Vec3 Center() const { return (UnitCell().TransposeMult(Vec3(0.5))); } + /// \return Vector containing box lengths Vec3 Lengths() const { return Vec3(box_[0], box_[1], box_[2]); } /// \return the unit cell matrix. /** The rows of this matrix represent the cell axes A, B C. From d9e7f332884c30e727292626a24bb6b403785df7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 13:11:01 -0500 Subject: [PATCH 157/285] Remove ToRecip call --- src/BondSearch.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/BondSearch.cpp b/src/BondSearch.cpp index f26cc1a85e..60fe897f11 100644 --- a/src/BondSearch.cpp +++ b/src/BondSearch.cpp @@ -371,9 +371,7 @@ int BondSearch_PL( Topology& top, Frame const& frameIn, double offset, int debug PairList PL; PL.InitPairList( cutoff, skinnb, debug ); PL.SetupPairList( box ); - Matrix_3x3 ucell, recip; - box.ToRecip( ucell, recip ); - int retVal = PL.CreatePairList( frameIn, ucell, recip, AtomMask(0, frameIn.Natom()) ); + int retVal = PL.CreatePairList( frameIn, box.UnitCell(), box.FracCell(), AtomMask(0, frameIn.Natom()) ); if (retVal != 0) { mprinterr("Error: Grid setup failed.\n"); return 1; From 71ddb818f150bbc364dab84cc1a355a3fb338052 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 13:12:45 -0500 Subject: [PATCH 158/285] Remove ToRecip --- src/DataIO_Xplor.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/DataIO_Xplor.cpp b/src/DataIO_Xplor.cpp index aa253a75ee..c8728debe9 100644 --- a/src/DataIO_Xplor.cpp +++ b/src/DataIO_Xplor.cpp @@ -65,8 +65,7 @@ int DataIO_Xplor::ReadData(FileName const& fname, } else { // Allocate non-orthogonal grid. Determine where origin is based on ucell // and start grid points. - Matrix_3x3 ucell, recip; - box.ToRecip(ucell, recip); + Matrix_3x3 const& ucell = box.UnitCell(); // Turn ucell into delta. Use X axis only. Vec3 origin( (ucell[0] / (double)GridPts[0]) * (double)GridPts[1], (ucell[1] / (double)GridPts[0]) * (double)GridPts[1], From f8c37abf3477d516000b8b41c613ae342d13e394 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 13:15:15 -0500 Subject: [PATCH 159/285] Remove ToRecip calls --- src/Energy.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/Energy.cpp b/src/Energy.cpp index 328e759080..4e71df345f 100644 --- a/src/Energy.cpp +++ b/src/Energy.cpp @@ -367,8 +367,6 @@ double Energy_Amber::E_DirectSum(Frame const& fIn, Topology const& tIn, AtomMask double Edirect = E_Elec(fIn, tIn, mask, Excluded); // Sum over images. double Eimage = 0.0; - Matrix_3x3 ucell, recip; - fIn.BoxCrd().ToRecip(ucell, recip); // Cache npoints values, excluding this cell (0,0,0) std::vector Cells; int Ncells = (2*n_points)+1; @@ -386,14 +384,14 @@ double Energy_Amber::E_DirectSum(Frame const& fIn, Topology const& tIn, AtomMask // Inner loop over atoms (j) for (AtomMask::const_iterator atom2 = mask.begin(); atom2 != mask.end(); ++atom2) { - Vec3 frac2 = recip * Vec3(fIn.XYZ( *atom2 )); // atom j in fractional coords + Vec3 frac2 = fIn.BoxCrd().FracCell() * Vec3(fIn.XYZ( *atom2 )); // atom j in fractional coords double qiqj = QFAC * tIn[*atom1].Charge() * tIn[*atom2].Charge(); // Loop over images of atom j for (std::vector::const_iterator ixyz = Cells.begin(); ixyz != Cells.end(); ++ixyz) { // mprintf("DEBUG: Atom %4i to %4i Image %3i %3i %3i", *atom1+1, *atom2+1, ix, iy, iz); // atom j image back in Cartesian space minus atom i in Cartesian space. - Vec3 dxyz = ucell.TransposeMult(frac2 + *ixyz) - T1; + Vec3 dxyz = fIn.BoxCrd().UnitCell().TransposeMult(frac2 + *ixyz) - T1; double rij2 = dxyz.Magnitude2(); double rij = sqrt(rij2); // mprintf(" Distance= %g\n", rij); From 4af4f1b486398420041a10f15312d182cf29cb6b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 13:17:57 -0500 Subject: [PATCH 160/285] Remove ToRecip --- src/Ewald.cpp | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/src/Ewald.cpp b/src/Ewald.cpp index 5a977121f4..fa16292d3d 100644 --- a/src/Ewald.cpp +++ b/src/Ewald.cpp @@ -247,8 +247,6 @@ int Ewald::Setup_Pairlist(Box const& boxIn, Vec3 const& recipLengths, double ski # ifdef DEBUG_PAIRLIST // Write grid PDB PDBfile gridpdb; - Matrix_3x3 ucell, recip; - boxIn.ToRecip(ucell, recip); gridpdb.OpenWrite("gridpoints.pdb"); for (int iz = 0; iz != pairList_.NZ(); iz++) for (int iy = 0; iy != pairList_.NY(); iy++) @@ -256,7 +254,7 @@ int Ewald::Setup_Pairlist(Box const& boxIn, Vec3 const& recipLengths, double ski double fx = (double)ix / (double)pairList_.NX(); double fy = (double)iy / (double)pairList_.NY(); double fz = (double)iz / (double)pairList_.NZ(); - Vec3 cart = ucell.TransposeMult( Vec3(fx,fy,fz) ); + Vec3 cart = boxIn.UnitCell().TransposeMult( Vec3(fx,fy,fz) ); gridpdb.WriteHET(1, cart[0], cart[1], cart[2]); } gridpdb.CloseFile(); @@ -512,11 +510,10 @@ double Ewald::CalcEnergy_NoPairList(Frame const& frameIn, Topology const& topIn, AtomMask const& maskIn) { t_total_.Start(); - Matrix_3x3 ucell, recip; - double volume = frameIn.BoxCrd().ToRecip(ucell, recip); + double volume = frameIn.BoxCrd().CellVolume(); double e_self = Self( volume ); // Place atoms in pairlist. This calcs frac/imaged coords. - pairList_.CreatePairList(frameIn, ucell, recip, maskIn); + pairList_.CreatePairList(frameIn, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell(), maskIn); double e_recip = Recip_Regular( recip, volume ); From ab4f5e3e38e42586c113c30fec13681770c94448 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 14:41:36 -0500 Subject: [PATCH 161/285] Have RecipLengths() use the fractional cell in box. Eventually want to get rid of all the ucell/recip split stuff. --- src/Box.cpp | 20 ++++++++++---------- src/Box.h | 5 +++-- src/Ewald_ParticleMesh.cpp | 10 +++------- src/Ewald_Regular.cpp | 9 +++------ src/PairList.cpp | 6 ++---- 5 files changed, 21 insertions(+), 29 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 0e2b3d3336..7bf5090bb3 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -249,16 +249,6 @@ void Box::SetNoBox() { cellVolume_ = 0; } -// Box::RecipLengths() -/** \return Vector containing reciprocal lengths from given fractional cell matrix. - * Used primarily by the Ewald and PairList routines. - */ -Vec3 Box::RecipLengths(Matrix_3x3 const& recip) { - return Vec3( 1.0/sqrt(recip[0]*recip[0] + recip[1]*recip[1] + recip[2]*recip[2]), - 1.0/sqrt(recip[3]*recip[3] + recip[4]*recip[4] + recip[5]*recip[5]), - 1.0/sqrt(recip[6]*recip[6] + recip[7]*recip[7] + recip[8]*recip[8]) ); -} - /** Print box info to STDOUT. */ void Box::PrintInfo() const { mprintf("\tBox: '%s' XYZ= { %8.3f %8.3f %8.3f } ABG= { %6.2f %6.2f %6.2f }\n", @@ -638,6 +628,16 @@ void Box::GetSymmetricShapeMatrix(double* shape) const { CalcShapeFromXyzAbg(shape, box_); } +// Box::RecipLengths() +/** \return Vector containing reciprocal lengths from fractional cell matrix. + * Used primarily by the Ewald and PairList routines. + */ +Vec3 Box::RecipLengths() const { + return Vec3( 1.0/sqrt(fracCell_[0]*fracCell_[0] + fracCell_[1]*fracCell_[1] + fracCell_[2]*fracCell_[2]), + 1.0/sqrt(fracCell_[3]*fracCell_[3] + fracCell_[4]*fracCell_[4] + fracCell_[5]*fracCell_[5]), + 1.0/sqrt(fracCell_[6]*fracCell_[6] + fracCell_[7]*fracCell_[7] + fracCell_[8]*fracCell_[8]) ); +} + // Box::ToRecip() /** Use box coordinates to calculate unit cell and fractional matrix for use * with imaging routines. Return cell volume. diff --git a/src/Box.h b/src/Box.h index b1d72cd3d1..d42ac999d6 100644 --- a/src/Box.h +++ b/src/Box.h @@ -54,6 +54,9 @@ class Box { /// Set incoming array of length 6 with shape matrix; suitable for Charmm void GetSymmetricShapeMatrix(double*) const; + /// \return vector containing reciprocal lengths from fractional cell matrix + Vec3 RecipLengths() const; + /// Calculate Frac->Cart and Cart->Frac matrices. double ToRecip(Matrix_3x3&, Matrix_3x3&) const; // TODO make obsolete /// Print Box info to STDOUT @@ -94,8 +97,6 @@ class Box { static bool IsTruncOct(double); // \return Truncated oct angle in degrees TODO should this be in Constants? static double TruncatedOctAngle() { return TRUNCOCTBETA_; } - /// \return vector containing reciprocal lengths from given fractional cell matrix - static Vec3 RecipLengths(Matrix_3x3 const&); // For interfacing with file IO /// Double pointer starting at lengths (XYZ) diff --git a/src/Ewald_ParticleMesh.cpp b/src/Ewald_ParticleMesh.cpp index 31ac1aa226..7e359802e8 100644 --- a/src/Ewald_ParticleMesh.cpp +++ b/src/Ewald_ParticleMesh.cpp @@ -123,10 +123,7 @@ int Ewald_ParticleMesh::Init(Box const& boxIn, double cutoffIn, double dsumTolIn mprintf("\n"); // Set up pair list - Matrix_3x3 ucell, recip; - boxIn.ToRecip(ucell, recip); - Vec3 recipLengths = boxIn.RecipLengths(recip); - if (Setup_Pairlist(boxIn, recipLengths, skinnbIn)) return 1; + if (Setup_Pairlist(boxIn, boxIn.RecipLengths(), skinnbIn)) return 1; return 0; } @@ -226,12 +223,11 @@ int Ewald_ParticleMesh::CalcNonbondEnergy(Frame const& frameIn, AtomMask const& double& e_elec, double& e_vdw) { t_total_.Start(); - Matrix_3x3 ucell, recip; - double volume = frameIn.BoxCrd().ToRecip(ucell, recip); + double volume = frameIn.BoxCrd().CellVolume(); double e_self = Self( volume ); double e_vdw_lr_correction; - int retVal = pairList_.CreatePairList(frameIn, ucell, recip, maskIn); + int retVal = pairList_.CreatePairList(frameIn, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell(), maskIn); if (retVal != 0) { mprinterr("Error: Grid setup failed.\n"); return 1; diff --git a/src/Ewald_Regular.cpp b/src/Ewald_Regular.cpp index 3a4a45e94c..7e0bc233e9 100644 --- a/src/Ewald_Regular.cpp +++ b/src/Ewald_Regular.cpp @@ -106,8 +106,6 @@ int Ewald_Regular::Init(Box const& boxIn, double cutoffIn, double dsumTolIn, dou return 1; rsumTol_ = rsumTolIn; maxexp_ = maxexpIn; - Matrix_3x3 ucell, recip; - boxIn.ToRecip(ucell, recip); if (mlimitsIn != 0) std::copy(mlimitsIn, mlimitsIn+3, mlimit_); else @@ -129,16 +127,15 @@ int Ewald_Regular::Init(Box const& boxIn, double cutoffIn, double dsumTolIn, dou // Set defaults if necessary if (rsumTol_ < Constants::SMALL) rsumTol_ = 5E-5; - Vec3 recipLengths = boxIn.RecipLengths(recip); if (maxmlim_ > 0) - maxexp_ = FindMaxexpFromMlim(mlimit_, recip); + maxexp_ = FindMaxexpFromMlim(mlimit_, boxIn.FracCell()); else { if ( maxexp_ < Constants::SMALL ) maxexp_ = FindMaxexpFromTol(ew_coeff_, rsumTol_); // eigmin typically bigger than this unless cell is badly distorted. double eigmin = 0.5; // Calculate lengths of reciprocal vectors - GetMlimits(mlimit_, maxexp_, eigmin, recipLengths, recip); + GetMlimits(mlimit_, maxexp_, eigmin, boxIn.RecipLengths(), boxIn.FracCell()); maxmlim_ = mlimit_[0]; maxmlim_ = std::max(maxmlim_, mlimit_[1]); maxmlim_ = std::max(maxmlim_, mlimit_[2]); @@ -152,7 +149,7 @@ int Ewald_Regular::Init(Box const& boxIn, double cutoffIn, double dsumTolIn, dou //mprintf("\t Erfc table dx= %g, size= %zu\n", erfcTableDx_, erfc_table_.size()/4); mprintf("\t mlimits= {%i,%i,%i} Max=%i\n", mlimit_[0], mlimit_[1], mlimit_[2], maxmlim_); // Set up pair list - if (Setup_Pairlist(boxIn, recipLengths, skinnbIn)) return 1; + if (Setup_Pairlist(boxIn, boxIn.RecipLengths(), skinnbIn)) return 1; return 0; } diff --git a/src/PairList.cpp b/src/PairList.cpp index 887f1eeffa..7b854d3b14 100644 --- a/src/PairList.cpp +++ b/src/PairList.cpp @@ -35,9 +35,7 @@ int PairList::InitPairList(double cutIn, double skinNBin, int debugIn) { } int PairList::SetupPairList(Box const& boxIn) { - Matrix_3x3 ucell, recip; - boxIn.ToRecip(ucell, recip); - return SetupPairList( boxIn.Type(), boxIn.RecipLengths(recip) ); + return SetupPairList( boxIn.Type(), boxIn.RecipLengths() ); } // PairList::SetupPairList() @@ -83,7 +81,7 @@ int PairList::CreatePairList(Frame const& frmIn, Matrix_3x3 const& ucell, FillTranslateVec(ucell); // If box size has changed a lot this will reallocate grid t_gridpointers_.Start(); - if (SetupGrids(frmIn.BoxCrd().RecipLengths(recip))) return -1; + if (SetupGrids(frmIn.BoxCrd().RecipLengths())) return -1; t_gridpointers_.Stop(); // Place atoms in grid cells t_map_.Start(); From 15ba54da8ea9379a4c3d5ea2c21c4751999f5ea0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 15:48:01 -0500 Subject: [PATCH 162/285] Remove ToRecip call --- src/Ewald_Regular.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/Ewald_Regular.cpp b/src/Ewald_Regular.cpp index 7e0bc233e9..cef2153288 100644 --- a/src/Ewald_Regular.cpp +++ b/src/Ewald_Regular.cpp @@ -381,19 +381,18 @@ int Ewald_Regular::CalcNonbondEnergy(Frame const& frameIn, AtomMask const& maskI double& e_elec, double& e_vdw) { t_total_.Start(); - Matrix_3x3 ucell, recip; - double volume = frameIn.BoxCrd().ToRecip(ucell, recip); + double volume = frameIn.BoxCrd().CellVolume(); double e_self = Self( volume ); double e_vdwr = Vdw_Correction( volume ); - int retVal = pairList_.CreatePairList(frameIn, ucell, recip, maskIn); + int retVal = pairList_.CreatePairList(frameIn, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell(), maskIn); if (retVal != 0) { mprinterr("Error: Grid setup failed.\n"); return 1; } // MapCoords(frameIn, ucell, recip, maskIn); - double e_recip = Recip_Regular( recip, volume ); + double e_recip = Recip_Regular( frameIn.BoxCrd().FracCell(), volume ); e_vdw = 0.0; double e_direct = Direct( pairList_, e_vdw ); if (debug_ > 0) From 495f2000d098a7aa6750186aeb2f2876be6e7c71 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 15:50:03 -0500 Subject: [PATCH 163/285] Remove ToRecip call --- src/StructureCheck.cpp | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/src/StructureCheck.cpp b/src/StructureCheck.cpp index 840ebd19b0..a6629c1137 100644 --- a/src/StructureCheck.cpp +++ b/src/StructureCheck.cpp @@ -438,14 +438,11 @@ int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 con // StructureCheck::CheckOverlaps() int StructureCheck::CheckOverlaps(Frame const& currentFrame) { - Matrix_3x3 ucell, recip; - if (checkType_ == PL_1_MASK || image_.ImageType() == NONORTHO) - currentFrame.BoxCrd().ToRecip(ucell, recip); int Nproblems = 0; switch (checkType_) { - case PL_1_MASK : Nproblems = PL1_CheckOverlap(currentFrame, ucell, recip); break; - case NO_PL_2_MASKS : Nproblems = Mask2_CheckOverlap(currentFrame, ucell, recip); break; - case NO_PL_1_MASK : Nproblems = Mask1_CheckOverlap(currentFrame, ucell, recip); break; + case PL_1_MASK : Nproblems = PL1_CheckOverlap(currentFrame, currentFrame.BoxCrd().UnitCell(), currentFrame.BoxCrd().FracCell()); break; + case NO_PL_2_MASKS : Nproblems = Mask2_CheckOverlap(currentFrame, currentFrame.BoxCrd().UnitCell(), currentFrame.BoxCrd().FracCell()); break; + case NO_PL_1_MASK : Nproblems = Mask1_CheckOverlap(currentFrame, currentFrame.BoxCrd().UnitCell(), currentFrame.BoxCrd().FracCell()); break; } return Nproblems; } From 0795702627a901ffc7b17a287d3d19c918520a5f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 31 Dec 2020 16:24:52 -0500 Subject: [PATCH 164/285] Get rid of ToRecip --- src/Box.cpp | 55 ----------------------------------------------------- src/Box.h | 2 -- 2 files changed, 57 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 7bf5090bb3..f30a36b79b 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -637,58 +637,3 @@ Vec3 Box::RecipLengths() const { 1.0/sqrt(fracCell_[3]*fracCell_[3] + fracCell_[4]*fracCell_[4] + fracCell_[5]*fracCell_[5]), 1.0/sqrt(fracCell_[6]*fracCell_[6] + fracCell_[7]*fracCell_[7] + fracCell_[8]*fracCell_[8]) ); } - -// Box::ToRecip() -/** Use box coordinates to calculate unit cell and fractional matrix for use - * with imaging routines. Return cell volume. - */ // FIXME this should eventually be removed -double Box::ToRecip(Matrix_3x3& ucell, Matrix_3x3& recip) const { - ucell = unitCell_; - recip = fracCell_; - return cellVolume_; -/* - double u12x,u12y,u12z; - double u23x,u23y,u23z; - double u31x,u31y,u31z; - double volume,onevolume; - // If box lengths are zero no imaging possible - if (box_[0]==0.0 || box_[1]==0.0 || box_[2]==0.0) { - ucell.Zero(); - recip.Zero(); - return -1.0; - } - ucell[0] = box_[0]; // u(1,1) - ucell[1] = 0.0; // u(2,1) - ucell[2] = 0.0; // u(3,1) - ucell[3] = box_[1]*cos(Constants::DEGRAD*box_[5]); // u(1,2) - ucell[4] = box_[1]*sin(Constants::DEGRAD*box_[5]); // u(2,2) - ucell[5] = 0.0; // u(3,2) - ucell[6] = box_[2]*cos(Constants::DEGRAD*box_[4]); - ucell[7] = (box_[1]*box_[2]*cos(Constants::DEGRAD*box_[3]) - ucell[6]*ucell[3]) / ucell[4]; - ucell[8] = sqrt(box_[2]*box_[2] - ucell[6]*ucell[6] - ucell[7]*ucell[7]); - - // Get reciprocal vectors - u23x = ucell[4]*ucell[8] - ucell[5]*ucell[7]; - u23y = ucell[5]*ucell[6] - ucell[3]*ucell[8]; - u23z = ucell[3]*ucell[7] - ucell[4]*ucell[6]; - u31x = ucell[7]*ucell[2] - ucell[8]*ucell[1]; - u31y = ucell[8]*ucell[0] - ucell[6]*ucell[2]; - u31z = ucell[6]*ucell[1] - ucell[7]*ucell[0]; - u12x = ucell[1]*ucell[5] - ucell[2]*ucell[4]; - u12y = ucell[2]*ucell[3] - ucell[0]*ucell[5]; - u12z = ucell[0]*ucell[4] - ucell[1]*ucell[3]; - volume=ucell[0]*u23x + ucell[1]*u23y + ucell[2]*u23z; - onevolume = 1.0 / volume; - - recip[0] = u23x*onevolume; - recip[1] = u23y*onevolume; - recip[2] = u23z*onevolume; - recip[3] = u31x*onevolume; - recip[4] = u31y*onevolume; - recip[5] = u31z*onevolume; - recip[6] = u12x*onevolume; - recip[7] = u12y*onevolume; - recip[8] = u12z*onevolume; - - return volume;*/ -} diff --git a/src/Box.h b/src/Box.h index d42ac999d6..a364c70669 100644 --- a/src/Box.h +++ b/src/Box.h @@ -57,8 +57,6 @@ class Box { /// \return vector containing reciprocal lengths from fractional cell matrix Vec3 RecipLengths() const; - /// Calculate Frac->Cart and Cart->Frac matrices. - double ToRecip(Matrix_3x3&, Matrix_3x3&) const; // TODO make obsolete /// Print Box info to STDOUT void PrintInfo() const; From 3bd6cbe82e891596d9fb104d0f32f0e2f6d8888b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 3 Jan 2021 10:56:06 -0500 Subject: [PATCH 165/285] Use AssignFromShapeMatrix --- src/Traj_CharmmDcd.cpp | 45 +++++++++++++++++++++++++++++++----------- src/Traj_CharmmDcd.h | 2 +- 2 files changed, 35 insertions(+), 12 deletions(-) diff --git a/src/Traj_CharmmDcd.cpp b/src/Traj_CharmmDcd.cpp index 29d474f234..1b3c69089b 100644 --- a/src/Traj_CharmmDcd.cpp +++ b/src/Traj_CharmmDcd.cpp @@ -286,9 +286,16 @@ int Traj_CharmmDcd::setupTrajin(FileName const& fname, Topology* trajParm) //memset( box, 0, 6*sizeof(double)); Box box; if (boxBytes_) { + double boxtmp[6]; if (charmmCellType_ == SHAPE) - mprintf("\tVersion >= 22; assuming shape matrix is stored.\n"); - if (ReadBox( box )) return TRAJIN_ERR; + if (ReadBox( boxtmp )) return TRAJIN_ERR; + if (charmmCellType_ == SHAPE) { + mprintf("\tVersion >= 22; assuming shape matrix is stored.\n"); + box.SetupFromShapeMatrix( boxtmp ); + } else { + mprintf("\tVersion < 22; assuming X-aligned cell.\n"); + box.SetupFromXyzAbg( boxtmp ); + } } // Set traj info: No velocity, temperature, or time. SetCoordInfo( CoordinateInfo( box, false, false, false ) ); @@ -435,14 +442,13 @@ static inline double CosRadToDeg( double BoxInRad ) { } // Traj_CharmmDcd::ReadBox() -int Traj_CharmmDcd::ReadBox(Box& boxOut) { - double boxtmp[6]; +int Traj_CharmmDcd::ReadBox(double* boxtmp) { if ( ReadBlock(48) < 0) return 1; file_.Read(boxtmp, sizeof(double)*6); if (isBigEndian_) endian_swap8(boxtmp,6); if ( ReadBlock(-1) < 0) return 1; - if (charmmCellType_ == SHAPE) { - boxOut.SetupFromShapeMatrix( boxtmp ); +// if (charmmCellType_ == SHAPE) { +// boxOut.SetupFromShapeMatrix( boxtmp ); //Box::ShapeToUcell(box, boxtmp); /* mprintf("\nDEBUG: Original matrix: %g %g %g %g %g %g\n", @@ -458,9 +464,10 @@ int Traj_CharmmDcd::ReadBox(Box& boxOut) { mprintf("Warning:\t\tPossible issue with element %i: %g %g (%g)\n", i, boxtmp[i], shape[i], boxtmp[i] - shape[i]); */ - } else { +// } else { + if (charmmCellType_ != SHAPE) { // Box lengths - double box[6]; //FIXME + double box[6]; box[0] = boxtmp[0]; box[1] = boxtmp[2]; box[2] = boxtmp[5]; @@ -482,7 +489,13 @@ int Traj_CharmmDcd::ReadBox(Box& boxOut) { box[4] = boxtmp[3]; box[5] = boxtmp[1]; } - boxOut.SetupFromXyzAbg( box ); + //boxOut.SetupFromXyzAbg( box ); + boxtmp[0] = box[0]; + boxtmp[1] = box[1]; + boxtmp[2] = box[2]; + boxtmp[3] = box[3]; + boxtmp[4] = box[4]; + boxtmp[5] = box[5]; } return 0; } @@ -528,7 +541,12 @@ int Traj_CharmmDcd::readFrame(int set, Frame& frameIn) { seekToFrame( set ); // Load box info if (boxBytes_ != 0) { - if (ReadBox( frameIn.ModifyBox() )) return 1; + double box[6]; + if (ReadBox( box )) return 1; + if (charmmCellType_ == SHAPE) + frameIn.ModifyBox().AssignFromShapeMatrix( box ); + else + frameIn.ModifyBox().AssignFromXyzAbg( box ); } return readXYZ(frameIn.xAddress()); } @@ -538,7 +556,12 @@ int Traj_CharmmDcd::readVelocity(int set, Frame& frameIn) { seekToFrame( set ); // Load box info if (boxBytes_ != 0) { - if (ReadBox( frameIn.ModifyBox() )) return 1; + double box[6]; + if (ReadBox( box )) return 1; + if (charmmCellType_ == SHAPE) + frameIn.ModifyBox().AssignFromShapeMatrix( box ); + else + frameIn.ModifyBox().AssignFromXyzAbg( box ); } return readXYZ(frameIn.vAddress()); } diff --git a/src/Traj_CharmmDcd.h b/src/Traj_CharmmDcd.h index 6c397e47e2..9bc46c587e 100644 --- a/src/Traj_CharmmDcd.h +++ b/src/Traj_CharmmDcd.h @@ -38,7 +38,7 @@ class Traj_CharmmDcd : public TrajectoryIO { int WriteBlock(int); void AllocateCoords(); int readDcdHeader(); - int ReadBox(Box&); + int ReadBox(double*); int writeDcdHeader(); inline void seekToFrame(int); inline int readXYZ(double*); From 5ca00d146c2356e4d725f46319f4443bcb26b2be Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 10:13:01 -0500 Subject: [PATCH 166/285] Change function names to better describe what they do. --- src/Box.cpp | 13 ++++++++----- src/Box.h | 8 ++++---- src/DataSet_Coords_CRD.cpp | 2 +- 3 files changed, 13 insertions(+), 10 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index f30a36b79b..3d90e3b95e 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -144,25 +144,28 @@ bool Box::IsEq(double angle, double tgt) { return (fabs(tgt - angle) < Constants::SMALL); } -/** \return True if cell is aligned along "normal" (i.e. XYZ ABG) reference. */ -bool Box::IsNormal() const { +/** \return True if cell "A" axis is aligned along the X-axis (i.e. XYZ ABG reference). */ +bool Box::Is_X_Aligned() const { if (fabs(unitCell_[1]) > 0.0) return false; if (fabs(unitCell_[2]) > 0.0) return false; if (fabs(unitCell_[5]) > 0.0) return false; return true; } -/** \return True if cell is aligned along "normal" and is orthogonal. */ -bool Box::IsOrthoNormal() const { +/** \return True if cell "A" axis is aligned along the X-axis and cell vectors are + * orthogonal. + */ +bool Box::Is_X_Aligned_Ortho() const { if (fabs(unitCell_[7]) > 0.0) return false; if (fabs(unitCell_[6]) > 0.0) return false; - if (fabs(unitCell_[5]) > 0.0) return false; if (fabs(unitCell_[3]) > 0.0) return false; + if (fabs(unitCell_[5]) > 0.0) return false; if (fabs(unitCell_[2]) > 0.0) return false; if (fabs(unitCell_[1]) > 0.0) return false; return true; } +/** For debugging purposes, print XYZ ABG and unit/frac cell matrices. */ void Box::printBoxStatus(const char* desc) const { mprintf("DEBUG: [%s] Box: %s\n", desc, BoxNames_[btype_]); mprintf("DEBUG: XYZ= %12.4f %12.4f %8.3f ABG= %12.4f %12.4f %12.4f\n", diff --git a/src/Box.h b/src/Box.h index a364c70669..ab0f229285 100644 --- a/src/Box.h +++ b/src/Box.h @@ -87,10 +87,10 @@ class Box { Matrix_3x3 const& FracCell() const { return fracCell_; } /// \return the cell volume double CellVolume() const { return cellVolume_; } - /// \return True if aligned along "normal" xyz abg reference. - bool IsNormal() const; - /// \return True if aligned along "normal" and cell is orthogonal. - bool IsOrthoNormal() const; + /// \return True if A is aligned X axis (xyz abg reference). + bool Is_X_Aligned() const; + /// \return True if X-aligned and cell is orthogonal. + bool Is_X_Aligned_Ortho() const; /// \return true if the given angle is suitable for a truncated octahedron static bool IsTruncOct(double); // \return Truncated oct angle in degrees TODO should this be in Constants? diff --git a/src/DataSet_Coords_CRD.cpp b/src/DataSet_Coords_CRD.cpp index 2c0dcd9a2a..7a69f97872 100644 --- a/src/DataSet_Coords_CRD.cpp +++ b/src/DataSet_Coords_CRD.cpp @@ -74,7 +74,7 @@ static inline void FrameToArray(CompactFrameArray& frames_, Frame const& fIn) { if (frames_.HasComponent(CoordinateInfo::FORCE)) frames_.SetFromDblPtr(fIn.fAddress(), CoordinateInfo::FORCE); if (frames_.HasComponent(CoordinateInfo::BOX)) { // Prefer storing XYZ ABG if possible; loses less info, especially when converting to float. - if (fIn.BoxCrd().IsNormal()) { + if (fIn.BoxCrd().Is_X_Aligned()) { double dtmp[9]; std::copy(fIn.BoxCrd().XyzPtr(), fIn.BoxCrd().XyzPtr()+6, dtmp); std::fill(dtmp+6, dtmp+9, 0); From ec24aef256d9cf16a3d0f69c6823770f26fc89fa Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 10:22:20 -0500 Subject: [PATCH 167/285] Use Is_X_Aligned_Ortho() to determine imaging on a per-frame basis. --- src/Action_Distance.cpp | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index 2dfe8513d3..60f5e50909 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -159,17 +159,15 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { a1 = frm.Frm().VGeometricCenter( Mask1_ ); } - switch ( image_.ImageType() ) { - case NONORTHO: - Dist = DIST2_ImageNonOrtho(a1, a2_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); - break; - case ORTHO: - Dist = DIST2_ImageOrtho(a1, a2_, frm.Frm().BoxCrd()); - break; - case NOIMAGE: - Dist = DIST2_NoImage(a1, a2_); - break; - } + if (image_.ImagingEnabled()) { + Box const& box = frm.Frm().BoxCrd(); + if (box.Is_X_Aligned_Ortho()) + Dist = DIST2_ImageOrtho(a1, a2_, box); + else + Dist = DIST2_ImageNonOrtho(a1, a2_, box.UnitCell(), box.FracCell()); + } else + Dist = DIST2_NoImage(a1, a2_); + Dist = sqrt(Dist); dist_->Add(frameNum, &Dist); From 3f3dd6e4ec8713c60701d8ea5bab7cf195fe3646 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 10:41:43 -0500 Subject: [PATCH 168/285] Improve code docs for DistRoutines and add a new routine that does imaging based on Is_X_Aligned_Ortho() function. Use that function in the distance action. around 0.5% speed hit for both ortho and non-ortho imaging, not bad. --- src/Action_Distance.cpp | 6 +----- src/DistRoutines.cpp | 37 ++++++++++++++++++++++++------------- src/DistRoutines.h | 16 +++++++++++++--- 3 files changed, 38 insertions(+), 21 deletions(-) diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index 60f5e50909..cc013b584b 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -160,11 +160,7 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { } if (image_.ImagingEnabled()) { - Box const& box = frm.Frm().BoxCrd(); - if (box.Is_X_Aligned_Ortho()) - Dist = DIST2_ImageOrtho(a1, a2_, box); - else - Dist = DIST2_ImageNonOrtho(a1, a2_, box.UnitCell(), box.FracCell()); + Dist = DIST2_Imaged(a1, a2_, frm.Frm().BoxCrd()); } else Dist = DIST2_NoImage(a1, a2_); diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index d64aaee883..72a655731c 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -2,19 +2,6 @@ #include "DistRoutines.h" #include "Box.h" -/** \param a1 First set of XYZ coordinates. - * \param a2 Second set of XYZ coordinates. - * \param ucell Unit cell vectors. - * \param recip Fractional cell vectors. - * \return the shortest imaged distance^2 between the coordinates. - */ -double DIST2_ImageNonOrtho(Vec3 const& a1, Vec3 const& a2, - Matrix_3x3 const& ucell, Matrix_3x3 const& recip) -{ - int ixyz[3]; - return DIST2_ImageNonOrthoRecip(recip * a2, recip * a1, -1.0, ixyz, ucell); -} - /** \param a1 First set of XYZ coordinates. * \param a2 Second set of XYZ coordinates. * \param ucell Unit cell vectors. @@ -57,6 +44,19 @@ Vec3 MinImagedVec(Vec3 const& a1, Vec3 const& a2, return minVec; } +/** \param a1 First set of XYZ coordinates. + * \param a2 Second set of XYZ coordinates. + * \param ucell Unit cell vectors. + * \param recip Fractional cell vectors. + * \return the shortest imaged distance^2 between the coordinates. + */ +double DIST2_ImageNonOrtho(Vec3 const& a1, Vec3 const& a2, + Matrix_3x3 const& ucell, Matrix_3x3 const& recip) +{ + int ixyz[3]; + return DIST2_ImageNonOrthoRecip(recip * a2, recip * a1, -1.0, ixyz, ucell); +} + /** NON-ORTHORHOMBIC CASE: find shortest distance in periodic reference * This is a brute force check requiring up to 26 distance evaluations. * It has been adapted to be smarter by returning the first distance that @@ -352,16 +352,19 @@ double DIST2_NoImage(const double* a1, const double* a2) { return (x*x + y*y + z*z); } +/// \return Distance squared, no imaging. double DIST2_NoImage( Vec3 const& a1, Vec3 const& a2 ) { Vec3 vec = a1 - a2; return vec.Magnitude2(); } +/// \return Distance, no imaging. double DIST_NoImage( Vec3 const& a1, Vec3 const& a2 ) { Vec3 vec = a1 - a2; return sqrt( vec.Magnitude2() ); } +/// \return Distance squared with optional imaging TODO deprecate this function double DIST2(const double* a1, const double* a2, ImagingType itype, Box const& box, Matrix_3x3 const& ucell, Matrix_3x3 const& recip) { @@ -372,3 +375,11 @@ double DIST2(const double* a1, const double* a2, ImagingType itype, else // NONORTHO return DIST2_ImageNonOrtho( a1, a2, ucell, recip ); } + +/** \return Distance squared using minimum-image convention. */ +double DIST2_Imaged(Vec3 const& a1, Vec3 const& a2, Box const& box) { + if (box.Is_X_Aligned_Ortho()) + return DIST2_ImageOrtho(a1, a2, box); + else + return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); +} diff --git a/src/DistRoutines.h b/src/DistRoutines.h index d9cd8ab4ca..0c3712adb6 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -6,16 +6,26 @@ class Box; /*! \file DistRoutines.h \brief A collection of routines used to calculate distance. */ -// TODO: Move ImagingType to Box, include Box instead of Vec3, create recipInfo type +// TODO: Deprecate ImagingType, just use Box::Is_X_Aligned_Ortho() /// Potential imaging types enum ImagingType { NOIMAGE=0, ORTHO, NONORTHO }; -double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); +/// \return Vector representing minimum imaged distance between two points. Vec3 MinImagedVec(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); +/// \return Distance squared between points in Cartesian space, general unit cell imaging. +double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); +/// \return Distance squared between points in fractional space, general unit cell imaging. double DIST2_ImageNonOrthoRecip(Vec3 const&, Vec3 const&, double, int*, Matrix_3x3 const&); +/// \return Distance squared, X-aligned and orthogonal imaging. double DIST2_ImageOrtho(Vec3 const&, Vec3 const&, Box const&); +/// \return Distance squared, no imaging. double DIST2_NoImage(const double*, const double*); +/// \return Distance squared, no imaging double DIST2_NoImage( Vec3 const&, Vec3 const& ); +/// \return Distance, no imaging. double DIST_NoImage( Vec3 const&, Vec3 const& ); -double DIST2(const double*, const double*, ImagingType, Box const&, +/// \return Distance squared, optionally imaged. +double DIST2(const double*, const double*, ImagingType, Box const&, // TODO deprecate this version Matrix_3x3 const&, Matrix_3x3 const&); +/// \return Distance squared using minimum-image convention. +double DIST2_Imaged(Vec3 const&, Vec3 const&, Box const&); #endif From d24cd719ea1538b67ab7ba7a56be36988fd98fd3 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 11:14:58 -0500 Subject: [PATCH 169/285] Have NoBox() depend on there being an X (A) length. When SetupX() routines result in NOBOX, have them call SetNoBox() to make sure everything is properly zeroed out. --- src/Box.cpp | 20 ++++++++++++++++---- src/Box.h | 3 ++- 2 files changed, 18 insertions(+), 5 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 3d90e3b95e..d170411ad5 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -473,7 +473,10 @@ int Box::SetupFromShapeMatrix(const double* shape) { btype_ = SetBoxType(); printBoxStatus("SetupFromShapeMatrix"); - if (btype_ == NOBOX) return 1; + if (btype_ == NOBOX) { + SetNoBox(); + return 1; + } return 0; } @@ -487,7 +490,10 @@ int Box::SetupFromUcell(const double* ucell) { btype_ = SetBoxType(); printBoxStatus("SetupFromUcell"); - if (btype_ == NOBOX) return 1; + if (btype_ == NOBOX) { + SetNoBox(); + return 1; + } return 0; } @@ -506,7 +512,10 @@ int Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbgIndividual"); - if (btype_ == NOBOX) return 1; + if (btype_ == NOBOX) { + SetNoBox(); + return 1; + } return 0; } @@ -525,7 +534,10 @@ int Box::SetupFromXyzAbg(const double* xyzabg) { btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbg"); - if (btype_ == NOBOX) return 1; + if (btype_ == NOBOX) { + SetNoBox(); + return 1; + } return 0; } diff --git a/src/Box.h b/src/Box.h index ab0f229285..5af914b316 100644 --- a/src/Box.h +++ b/src/Box.h @@ -65,7 +65,8 @@ class Box { /// \return Specified XYZ ABG parameter double Param(ParamType p) const { return box_[p]; } /// \return True if box info present - bool HasBox() const { return (btype_ != NOBOX); } + bool HasBox() const { return (box_[0] > 0); } + //bool HasBox() const { return (btype_ != NOBOX); } /// \return Vector containing box center. Vec3 Center() const { return Vec3(box_[0]/2.0, box_[1]/2.0, box_[2]/2.0); } /// \return Vector containing box center. From 799a324d49c6ec69fa762f1a6f3f59f0c4ced261 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 11:48:11 -0500 Subject: [PATCH 170/285] Create new class ImageOption that does not depend on cell type since we want imaging type determined per frame now. --- src/Action_Distance.cpp | 11 ++++++----- src/Action_Distance.h | 16 ++++++++-------- src/ImageOption.h | 30 ++++++++++++++++++++++++++++++ src/cpptrajdepend | 4 ++-- 4 files changed, 46 insertions(+), 15 deletions(-) create mode 100644 src/ImageOption.h diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index cc013b584b..94824e10eb 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -1,6 +1,7 @@ #include #include "Action_Distance.h" #include "CpptrajStdio.h" +#include "DistRoutines.h" // CONSTRUCTOR Action_Distance::Action_Distance() : @@ -28,7 +29,7 @@ Action::RetType Action_Distance::Init(ArgList& actionArgs, ActionInit& init, int { AssociatedData_NOE noe; // Get Keywords - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); useMass_ = !(actionArgs.hasKey("geom")); DataFile* outfile = init.DFL().AddDataFile( actionArgs.GetStringKey("out"), actionArgs ); MetaData::scalarType stype = MetaData::UNDEFINED; @@ -95,7 +96,7 @@ Action::RetType Action_Distance::Init(ArgList& actionArgs, ActionInit& init, int Mask2_.MaskString(), Mask2_.Nselected(), refFrm.refName()); else if (mode_ == POINT) mprintf(" %s to point {%g %g %g}", Mask1_.MaskString(), a2_[0], a2_[1], a2_[2]); - if (!image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf(", non-imaged"); if (useMass_) mprintf(", center of mass"); @@ -129,8 +130,8 @@ Action::RetType Action_Distance::Setup(ActionSetup& setup) { } } // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (image_.ImagingEnabled()) + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) mprintf(", imaged"); else mprintf(", imaging off"); @@ -159,7 +160,7 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { a1 = frm.Frm().VGeometricCenter( Mask1_ ); } - if (image_.ImagingEnabled()) { + if (imageOpt_.ImagingEnabled()) { Dist = DIST2_Imaged(a1, a2_, frm.Frm().BoxCrd()); } else Dist = DIST2_NoImage(a1, a2_); diff --git a/src/Action_Distance.h b/src/Action_Distance.h index 6613b92a88..bb67dfdfce 100644 --- a/src/Action_Distance.h +++ b/src/Action_Distance.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_DISTANCE_H #define INC_ACTION_DISTANCE_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" /// Action to calculate a distance between atoms in two masks. class Action_Distance: public Action { public: @@ -16,12 +16,12 @@ class Action_Distance: public Action { enum ModeType { NORMAL = 0, REF, POINT }; - AtomMask Mask1_; ///< Mask selecting first point - AtomMask Mask2_; ///< Mask selecting second point - ImagedAction image_; ///< Imaging routines. - Vec3 a2_; ///< Hold reference XYZ for REF or point XYZ - DataSet* dist_; ///< Will hold DataSet of calculated distances. - ModeType mode_; ///< Type of distance calculation. - bool useMass_; ///< If true, mass-weight distances. + AtomMask Mask1_; ///< Mask selecting first point + AtomMask Mask2_; ///< Mask selecting second point + ImageOption imageOpt_; ///< Use to determine if imaging should be used. + Vec3 a2_; ///< Hold reference XYZ for REF or point XYZ + DataSet* dist_; ///< Will hold DataSet of calculated distances. + ModeType mode_; ///< Type of distance calculation. + bool useMass_; ///< If true, mass-weight distances. }; #endif diff --git a/src/ImageOption.h b/src/ImageOption.h new file mode 100644 index 0000000000..5884a8df94 --- /dev/null +++ b/src/ImageOption.h @@ -0,0 +1,30 @@ +#ifndef INC_IMAGEOPTION_H +#define INC_IMAGEOPTION_H +/// Used to determine if imaging should be used. Imaging disabled when no box present. +class ImageOption { + public: + /// CONSTRUCTOR + ImageOption() : useImage_(false), imagingEnabled_(false) {} + /// Determine if imaging is desired. + void InitImaging(bool imagingDesired) { useImage_ = imagingDesired; } + /// Determine if imaging possible if desired. + void SetupImaging(bool hasBox) { + if (useImage_) { + // Imaging desired if possible. + if (hasBox) + imagingEnabled_ = true; + else + imagingEnabled_ = false; + } else + // No imaging desired. + imagingEnabled_ = false; + } + /// \return True if imaging is desired. + bool UseImage() const { return useImage_; } + /// \return True if imaging desired and currently possible. + bool ImagingEnabled() const { return imagingEnabled_; } + private: + bool useImage_; ///< If true, imaging desired if possible. + bool imagingEnabled_; ///< If true, imaging is possible and should be on. +}; +#endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 5a1ac314a7..f22104274d 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -29,7 +29,7 @@ Action_Dihedral.o : Action_Dihedral.cpp Action.h ActionState.h Action_Dihedral.h Action_DihedralRMS.o : Action_DihedralRMS.cpp Action.h ActionState.h Action_DihedralRMS.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Dipole.o : Action_Dipole.cpp Action.h ActionState.h Action_Dipole.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DistRmsd.o : Action_DistRmsd.cpp Action.h ActionState.h Action_DistRmsd.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Distance.o : Action_Distance.cpp Action.h ActionState.h Action_Distance.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Distance.o : Action_Distance.cpp Action.h ActionState.h Action_Distance.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Energy.o : Action_Energy.cpp Action.h ActionState.h Action_Energy.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h Energy.h Ewald.h Ewald_ParticleMesh.h Ewald_Regular.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SplineFxnTable.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h helpme_standalone.h Action_Esander.o : Action_Esander.cpp Action.h ActionState.h Action_Esander.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h Energy_Sander.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_FilterByData.o : Action_FilterByData.cpp Action.h ActionState.h Action_FilterByData.h ArgList.h Array1D.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -160,7 +160,7 @@ Cluster_ReadInfo.o : Cluster_ReadInfo.cpp ArgList.h ArrayIterator.h AssociatedDa Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 2c7524eb0a4f91700d6ed20da3cdd0dbb88411ab Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 11:54:18 -0500 Subject: [PATCH 171/285] Have option to have no imaging. --- src/Action_Distance.cpp | 6 ++++-- src/DistRoutines.cpp | 15 +++++++++------ src/DistRoutines.h | 4 ++-- 3 files changed, 15 insertions(+), 10 deletions(-) diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index 94824e10eb..62f5fba7d0 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -142,7 +142,7 @@ Action::RetType Action_Distance::Setup(ActionSetup& setup) { // Action_Distance::DoAction() Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { - double Dist; + //double Dist; Vec3 a1; if ( mode_ == NORMAL ) { @@ -160,10 +160,12 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { a1 = frm.Frm().VGeometricCenter( Mask1_ ); } + double Dist = DIST2(imageOpt_.ImagingEnabled(), a1, a2_, frm.Frm().BoxCrd()); +/* if (imageOpt_.ImagingEnabled()) { Dist = DIST2_Imaged(a1, a2_, frm.Frm().BoxCrd()); } else - Dist = DIST2_NoImage(a1, a2_); + Dist = DIST2_NoImage(a1, a2_);*/ Dist = sqrt(Dist); diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 72a655731c..7fd11ee03c 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -376,10 +376,13 @@ double DIST2(const double* a1, const double* a2, ImagingType itype, return DIST2_ImageNonOrtho( a1, a2, ucell, recip ); } -/** \return Distance squared using minimum-image convention. */ -double DIST2_Imaged(Vec3 const& a1, Vec3 const& a2, Box const& box) { - if (box.Is_X_Aligned_Ortho()) - return DIST2_ImageOrtho(a1, a2, box); - else - return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); +/** \return Distance squared using either minimum-image convention or no imaging. */ +double DIST2(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box) { + if (imagingEnabled) { + if (box.Is_X_Aligned_Ortho()) + return DIST2_ImageOrtho(a1, a2, box); + else + return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); + } else + return DIST2_NoImage(a1, a2); } diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 0c3712adb6..85fa392426 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -26,6 +26,6 @@ double DIST_NoImage( Vec3 const&, Vec3 const& ); /// \return Distance squared, optionally imaged. double DIST2(const double*, const double*, ImagingType, Box const&, // TODO deprecate this version Matrix_3x3 const&, Matrix_3x3 const&); -/// \return Distance squared using minimum-image convention. -double DIST2_Imaged(Vec3 const&, Vec3 const&, Box const&); +/// \return Distance squared using minimum-image convention or no imaging. +double DIST2(bool, Vec3 const&, Vec3 const&, Box const&); #endif From 3bbed25d93bf0d550fa8168cd6a60f07b3659976 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 11:59:14 -0500 Subject: [PATCH 172/285] Add function that does the sqrt calc for distance --- src/Action_Distance.cpp | 11 +---------- src/DistRoutines.cpp | 13 +++++++++++++ src/DistRoutines.h | 2 ++ 3 files changed, 16 insertions(+), 10 deletions(-) diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index 62f5fba7d0..c8b030c78d 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -1,4 +1,3 @@ -#include #include "Action_Distance.h" #include "CpptrajStdio.h" #include "DistRoutines.h" @@ -142,7 +141,6 @@ Action::RetType Action_Distance::Setup(ActionSetup& setup) { // Action_Distance::DoAction() Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { - //double Dist; Vec3 a1; if ( mode_ == NORMAL ) { @@ -160,14 +158,7 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { a1 = frm.Frm().VGeometricCenter( Mask1_ ); } - double Dist = DIST2(imageOpt_.ImagingEnabled(), a1, a2_, frm.Frm().BoxCrd()); -/* - if (imageOpt_.ImagingEnabled()) { - Dist = DIST2_Imaged(a1, a2_, frm.Frm().BoxCrd()); - } else - Dist = DIST2_NoImage(a1, a2_);*/ - - Dist = sqrt(Dist); + double Dist = DIST(imageOpt_.ImagingEnabled(), a1, a2_, frm.Frm().BoxCrd()); dist_->Add(frameNum, &Dist); diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 7fd11ee03c..8bff728be7 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -386,3 +386,16 @@ double DIST2(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box } else return DIST2_NoImage(a1, a2); } + +/** \return Distance using either minimum-image convention or no imaging. */ +double DIST(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box) { + double dist2; + if (imagingEnabled) { + if (box.Is_X_Aligned_Ortho()) + dist2 = DIST2_ImageOrtho(a1, a2, box); + else + dist2 = DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); + } else + dist2 = DIST2_NoImage(a1, a2); + return sqrt(dist2); +} diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 85fa392426..67320af751 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -28,4 +28,6 @@ double DIST2(const double*, const double*, ImagingType, Box const&, // TODO depr Matrix_3x3 const&, Matrix_3x3 const&); /// \return Distance squared using minimum-image convention or no imaging. double DIST2(bool, Vec3 const&, Vec3 const&, Box const&); +/// \return Distance using minimum-image convention or no imaging. +double DIST(bool, Vec3 const&, Vec3 const&, Box const&); #endif From 870e1183bfbb059d208512fa08a4a8e47cef585d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 13:21:20 -0500 Subject: [PATCH 173/285] Have StructureCheck use new imaging methods --- src/Action_CheckStructure.cpp | 4 ++-- src/StructureCheck.cpp | 37 +++++++++++++++++------------------ src/StructureCheck.h | 15 +++++++------- src/cpptrajdepend | 6 +++--- 4 files changed, 30 insertions(+), 32 deletions(-) diff --git a/src/Action_CheckStructure.cpp b/src/Action_CheckStructure.cpp index c656c2331d..deb38aca38 100644 --- a/src/Action_CheckStructure.cpp +++ b/src/Action_CheckStructure.cpp @@ -95,7 +95,7 @@ Action::RetType Action_CheckStructure::Init(ArgList& actionArgs, ActionInit& ini mprintf(" CHECKSTRUCTURE: Checking atoms in mask '%s'", check_.Mask1().MaskString()); if (check_.Mask2().MaskStringSet()) mprintf(" around mask '%s'", check_.Mask2().MaskString()); - if (!check_.Image().UseImage()) + if (!check_.ImageOpt().UseImage()) mprintf(", imaging off"); if (outfile_ != 0) mprintf(", warnings output to %s", outfile_->Filename().full()); @@ -145,7 +145,7 @@ Action::RetType Action_CheckStructure::Setup(ActionSetup& setup) { if (check_.CheckBonds()) mprintf("\tChecking %u bonds.\n", check_.Nbonds()); // Print imaging info for this parm - if (check_.Image().ImagingEnabled()) + if (check_.ImageOpt().ImagingEnabled()) mprintf("\tImaging on.\n"); else mprintf("\timaging off.\n"); diff --git a/src/StructureCheck.cpp b/src/StructureCheck.cpp index a6629c1137..0d3efe1ff2 100644 --- a/src/StructureCheck.cpp +++ b/src/StructureCheck.cpp @@ -4,6 +4,7 @@ #include "Topology.h" #include "CpptrajStdio.h" #include "CharMask.h" +#include "DistRoutines.h" #ifdef _OPENMP # include #endif @@ -28,7 +29,7 @@ int StructureCheck::SetOptions(bool imageOn, bool checkBonds, bool saveProblemsI double overlapCut, double bondLengthOffset, double bondMinOffset, double pairListCut) { - image_.InitImaging( imageOn ); + imageOpt_.InitImaging( imageOn ); bondcheck_ = checkBonds; saveProblems_ = saveProblemsIn; debug_ = debugIn; @@ -87,7 +88,7 @@ void StructureCheck::SetupBondList(AtomMask const& iMask, Topology const& top) { // StructureCheck::Setup() int StructureCheck::Setup(Topology const& topIn, Box const& boxIn) { - image_.SetupImaging( boxIn.Type() ); + imageOpt_.SetupImaging( boxIn.HasBox() ); bondList_.clear(); // Set up first mask if ( topIn.SetupIntegerMask( Mask1_ ) ) return 1; @@ -123,7 +124,7 @@ int StructureCheck::Setup(Topology const& topIn, Box const& boxIn) // Check if pairlist should be used. ExclusionArray::SelfOpt ex_self_opt = ExclusionArray::NO_EXCLUDE_SELF; ExclusionArray::ListOpt ex_list_opt = ExclusionArray::ONLY_GREATER_IDX; - if (image_.ImagingEnabled() && !Mask2_.MaskStringSet()) { + if (imageOpt_.ImagingEnabled() && !Mask2_.MaskStringSet()) { mprintf("\tUsing pair list.\n"); if (pairList_.InitPairList( plcut_, 0.1, debug_ )) { mprinterr("Error: StructureCheck: Could not init pair list.\n"); @@ -211,11 +212,12 @@ int StructureCheck::CheckBonds(Frame const& currentFrame) /** Check for bad overlaps; use a pair list to speed things up. * \return Number of bad overlaps. */ -int StructureCheck::PL1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 const& ucell, - Matrix_3x3 const& recip) +int StructureCheck::PL1_CheckOverlap(Frame const& currentFrame) { int Nproblems = 0; - int retVal = pairList_.CreatePairList(currentFrame, ucell, recip, Mask1_); + int retVal = pairList_.CreatePairList(currentFrame, + currentFrame.BoxCrd().UnitCell(), + currentFrame.BoxCrd().FracCell(), Mask1_); if (retVal < 0) { // Treat grid setup failure as one problem. mprinterr("Error: Grid setup failed.\n"); @@ -317,12 +319,11 @@ int StructureCheck::PL1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 const /** Check for and record non-bonded clashes. */ void StructureCheck::DistanceCheck(Frame const& currentFrame, int atom1, int atom2, - Matrix_3x3 const& ucell, Matrix_3x3 const& recip, Parray& problemAtoms, int& Nproblems) const { - double D2 = DIST2( currentFrame.XYZ(atom1), currentFrame.XYZ(atom2), - image_.ImageType(), currentFrame.BoxCrd(), ucell, recip); + double D2 = DIST2( imageOpt_.ImagingEnabled(), currentFrame.XYZ(atom1), currentFrame.XYZ(atom2), + currentFrame.BoxCrd()); if (D2 < nonbondcut2_) { ++Nproblems; if (saveProblems_) { @@ -332,8 +333,7 @@ const } // StructureCheck::Mask2_CheckOverlap() -int StructureCheck::Mask2_CheckOverlap(Frame const& currentFrame, Matrix_3x3 const& ucell, - Matrix_3x3 const& recip) +int StructureCheck::Mask2_CheckOverlap(Frame const& currentFrame) { problemAtoms_.clear(); int Nproblems = 0; @@ -354,7 +354,7 @@ int StructureCheck::Mask2_CheckOverlap(Frame const& currentFrame, Matrix_3x3 con for (int nmask2 = 0; nmask2 < inner_max; nmask2++) { int atom2 = InnerMask_[nmask2]; if (atom1 != atom2) { - DistanceCheck(currentFrame, atom1, atom2, ucell, recip, + DistanceCheck(currentFrame, atom1, atom2, # ifdef _OPENMP thread_problemAtoms_[mythread], # else @@ -373,8 +373,7 @@ int StructureCheck::Mask2_CheckOverlap(Frame const& currentFrame, Matrix_3x3 con } // StructureCheck::Mask1_CheckOverlap() -int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 const& ucell, - Matrix_3x3 const& recip) +int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame) { problemAtoms_.clear(); int Nproblems = 0; @@ -406,7 +405,7 @@ int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 con if (nmask2 == *ex) ++ex; else { - DistanceCheck(currentFrame, atom1, atom2, ucell, recip, + DistanceCheck(currentFrame, atom1, atom2, # ifdef _OPENMP thread_problemAtoms_[mythread], # else @@ -419,7 +418,7 @@ int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 con // Now, no more interactions to exclude. for (; nmask2 < mask1_max; nmask2++) { atom2 = Mask1_[nmask2]; - DistanceCheck(currentFrame, atom1, atom2, ucell, recip, + DistanceCheck(currentFrame, atom1, atom2, # ifdef _OPENMP thread_problemAtoms_[mythread], # else @@ -440,9 +439,9 @@ int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame, Matrix_3x3 con int StructureCheck::CheckOverlaps(Frame const& currentFrame) { int Nproblems = 0; switch (checkType_) { - case PL_1_MASK : Nproblems = PL1_CheckOverlap(currentFrame, currentFrame.BoxCrd().UnitCell(), currentFrame.BoxCrd().FracCell()); break; - case NO_PL_2_MASKS : Nproblems = Mask2_CheckOverlap(currentFrame, currentFrame.BoxCrd().UnitCell(), currentFrame.BoxCrd().FracCell()); break; - case NO_PL_1_MASK : Nproblems = Mask1_CheckOverlap(currentFrame, currentFrame.BoxCrd().UnitCell(), currentFrame.BoxCrd().FracCell()); break; + case PL_1_MASK : Nproblems = PL1_CheckOverlap(currentFrame); break; + case NO_PL_2_MASKS : Nproblems = Mask2_CheckOverlap(currentFrame); break; + case NO_PL_1_MASK : Nproblems = Mask1_CheckOverlap(currentFrame); break; } return Nproblems; } diff --git a/src/StructureCheck.h b/src/StructureCheck.h index 75f066ff01..ea5a452913 100644 --- a/src/StructureCheck.h +++ b/src/StructureCheck.h @@ -1,7 +1,7 @@ #ifndef INC_STRUCTURECHECK_H #define INC_STRUCTURECHECK_H #include "PairList.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "ExclusionArray.h" #include "AtomMask.h" #include "ParameterTypes.h" @@ -24,7 +24,7 @@ class StructureCheck { AtomMask const& Mask1() const { return Mask1_; } AtomMask const& Mask2() const { return Mask2_; } - ImagedAction const& Image() const { return image_; } + ImageOption const& ImageOpt() const { return imageOpt_; } bool CheckBonds() const { return bondcheck_; } double BondOffset() const { return bondoffset_; } double BondMinOffset() const { return bondMinOffset_; } @@ -79,16 +79,15 @@ class StructureCheck { /// Add selected bonds in topology to list to be checked. void SetupBondList(AtomMask const&, Topology const&); /// PairList version of CheckOverlap, 1 mask - int PL1_CheckOverlap(Frame const&, Matrix_3x3 const&, Matrix_3x3 const&); + int PL1_CheckOverlap(Frame const&); /// Non-pairlist version of CheckOverlap, 1 mask - int Mask1_CheckOverlap(Frame const&, Matrix_3x3 const&, Matrix_3x3 const&); + int Mask1_CheckOverlap(Frame const&); /// Non-pairlist version of CheckOverlap, 2 masks - int Mask2_CheckOverlap(Frame const&, Matrix_3x3 const&, Matrix_3x3 const&); + int Mask2_CheckOverlap(Frame const&); /// Sort problem list; combine results from threads for OpenMP void ConsolidateProblems(); /// Check for/record non-bonded interaction problem - inline void DistanceCheck(Frame const&, int, int, Matrix_3x3 const&, Matrix_3x3 const&, - Parray&, int&) const; + inline void DistanceCheck(Frame const&, int, int, Parray&, int&) const; # ifdef _OPENMP std::vector thread_problemAtoms_; # endif @@ -96,7 +95,7 @@ class StructureCheck { PairList pairList_; ///< Atom pair list ExclusionArray Excluded_; ///< Hold excluded atoms for pair list. - ImagedAction image_; ///< Hold imaging routines and info. + ImageOption imageOpt_; ///< Used to determine if imaging should be used. Parray bondList_; ///< Array of bonds to check. AtomMask Mask1_; ///< Mask of atoms to check. AtomMask Mask2_; ///< Optional mask of atoms to check against atoms in Mask1 diff --git a/src/cpptrajdepend b/src/cpptrajdepend index f22104274d..dbec3158c4 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -15,7 +15,7 @@ Action_Box.o : Action_Box.cpp Action.h ActionState.h Action_Box.h ArgList.h Asso Action_Center.o : Action_Center.cpp Action.h ActionState.h Action_Center.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Channel.o : Action_Channel.cpp Action.h ActionState.h Action_Channel.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CheckChirality.o : Action_CheckChirality.cpp Action.h ActionState.h Action_CheckChirality.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h -Action_CheckStructure.o : Action_CheckStructure.cpp Action.h ActionState.h Action_CheckStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_integer.h DataSet_string.h Dimension.h DispatchObject.h DistRoutines.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_CheckStructure.o : Action_CheckStructure.cpp Action.h ActionState.h Action_CheckStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_integer.h DataSet_string.h Dimension.h DispatchObject.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Closest.o : Action_Closest.cpp Action.h ActionState.h ActionTopWriter.h Action_Closest.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_ClusterDihedral.o : Action_ClusterDihedral.cpp Action.h ActionState.h Action_ClusterDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Contacts.o : Action_Contacts.cpp Action.h ActionState.h Action_Contacts.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -273,7 +273,7 @@ Exec_ParmBox.o : Exec_ParmBox.cpp Action.h ActionList.h ActionState.h Analysis.h Exec_ParmSolvent.o : Exec_ParmSolvent.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmSolvent.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmStrip.o : Exec_ParmStrip.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmStrip.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ParmWrite.o : Exec_ParmWrite.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmWrite.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_PermuteDihedrals.o : Exec_PermuteDihedrals.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_PermuteDihedrals.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImagedAction.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Exec_PermuteDihedrals.o : Exec_PermuteDihedrals.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_PermuteDihedrals.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_Precision.o : Exec_Precision.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Precision.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PrepareForLeap.o : Exec_PrepareForLeap.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrepareForLeap.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PrintData.o : Exec_PrintData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrintData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -364,7 +364,7 @@ SpaceGroup.o : SpaceGroup.cpp Matrix_3x3.h Parallel.h SpaceGroup.h Vec3.h Spline.o : Spline.cpp CpptrajStdio.h Spline.h SplineFxnTable.o : SplineFxnTable.cpp Constants.h CpptrajStdio.h Spline.h SplineFxnTable.h StringRoutines.h StringRoutines.o : StringRoutines.cpp CpptrajStdio.h StringRoutines.h -StructureCheck.o : StructureCheck.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h ExclusionArray.h FileName.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +StructureCheck.o : StructureCheck.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h ExclusionArray.h FileName.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h StructureMapper.o : StructureMapper.cpp AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StructureMapper.h SymbolExporting.h TextFormat.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h SymmetricRmsdCalc.o : SymmetricRmsdCalc.cpp ArrayIterator.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h Topology.h TypeNameHolder.h Unit.h Vec3.h TextFormat.o : TextFormat.cpp StringRoutines.h TextFormat.h From 6a25c610913b524dcb6bdc7ab5c49809be1a286f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 13:27:51 -0500 Subject: [PATCH 174/285] Remove unused function definition --- src/Action_GIST.h | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 0604fcf746..cc8dfacf7e 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -27,8 +27,6 @@ class Action_GIST : public Action { void Print(); inline void TransEntropy(float,float,float,float,float,float,float,int,double&,double&) const; - static inline double Dist2(ImagingType, const double*, const double*, Box const&, - Matrix_3x3 const&, Matrix_3x3 const&); static inline void Ecalc(double, double, double, NonbondType const&, double&, double&); void NonbondEnergy(Frame const&, Topology const&); void Order(Frame const&); From 4d4b500e028f2e39107a622f188f3505cec98685 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 14:06:13 -0500 Subject: [PATCH 175/285] Compare to 0 is too strict; compare to Constants::SMALL instead --- src/Box.cpp | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index d170411ad5..5abce33498 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -146,9 +146,9 @@ bool Box::IsEq(double angle, double tgt) { /** \return True if cell "A" axis is aligned along the X-axis (i.e. XYZ ABG reference). */ bool Box::Is_X_Aligned() const { - if (fabs(unitCell_[1]) > 0.0) return false; - if (fabs(unitCell_[2]) > 0.0) return false; - if (fabs(unitCell_[5]) > 0.0) return false; + if (fabs(unitCell_[1]) > Constants::SMALL) return false; + if (fabs(unitCell_[2]) > Constants::SMALL) return false; + if (fabs(unitCell_[5]) > Constants::SMALL) return false; return true; } @@ -156,12 +156,12 @@ bool Box::Is_X_Aligned() const { * orthogonal. */ bool Box::Is_X_Aligned_Ortho() const { - if (fabs(unitCell_[7]) > 0.0) return false; - if (fabs(unitCell_[6]) > 0.0) return false; - if (fabs(unitCell_[3]) > 0.0) return false; - if (fabs(unitCell_[5]) > 0.0) return false; - if (fabs(unitCell_[2]) > 0.0) return false; - if (fabs(unitCell_[1]) > 0.0) return false; + if (fabs(unitCell_[7]) > Constants::SMALL) return false; + if (fabs(unitCell_[6]) > Constants::SMALL) return false; + if (fabs(unitCell_[3]) > Constants::SMALL) return false; + if (fabs(unitCell_[5]) > Constants::SMALL) return false; + if (fabs(unitCell_[2]) > Constants::SMALL) return false; + if (fabs(unitCell_[1]) > Constants::SMALL) return false; return true; } From a2dd7b910424fac878a48ea702bbb791b0a0d851 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 14:10:29 -0500 Subject: [PATCH 176/285] Use ImageOption for GIST. Need to make sure nonortho code is functioning properly --- src/Action_GIST.cpp | 44 +++++++++++++++++++++++++++++++------------- src/Action_GIST.h | 8 ++++++-- src/cpptrajdepend | 2 +- 3 files changed, 38 insertions(+), 16 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index c7d9d1425b..b3144f7173 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -8,6 +8,7 @@ #include "DataSet_GridDbl.h" #include "ProgressBar.h" #include "StringRoutines.h" +#include "DistRoutines.h" #ifdef _OPENMP # include #endif @@ -27,6 +28,7 @@ Action_GIST::Action_GIST() : result_O_c_(NULL), result_N_c_(NULL), #endif + imageType_(NO_IMAGE), gO_(0), gH_(0), Esw_(0), @@ -113,7 +115,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb DataFile* file_dipolez = init.DFL().AddDataFile(prefix_ + "-dipolez-dens" + ext); // Other keywords includeIons_ = !actionArgs.hasKey("excludeions"); - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); doOrder_ = actionArgs.hasKey("doorder"); doEij_ = actionArgs.hasKey("doeij"); #ifdef CUDA @@ -327,7 +329,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprintf("\tSkipping water-water Eij matrix.\n"); mprintf("\tWater reference density: %6.4f molecules/Ang^3\n", BULK_DENS_); mprintf("\tSimulation temperature: %6.4f K\n", temperature_); - if (image_.UseImage()) + if (imageOpt_.UseImage()) mprintf("\tDistances will be imaged.\n"); else mprintf("\tDistances will not be imaged.\n"); @@ -360,7 +362,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { mprinterr("Error: Must have explicit solvent with periodic boundaries!"); return Action::ERR; } - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); #ifdef CUDA this->numberAtoms_ = setup.Top().Natom(); this->solvent_ = new bool[this->numberAtoms_]; @@ -494,7 +496,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { N_ON_GRID_ = 0; if (!skipE_) { - if (image_.ImagingEnabled()) + if (imageOpt_.ImagingEnabled()) mprintf("\tImaging enabled for energy distance calculations.\n"); else mprintf("\tNo imaging will be performed for energy distance calculations.\n"); @@ -564,7 +566,7 @@ void Action_GIST::Ecalc(double rij2, double q1, double q2, NonbondType const& LJ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) { // Set up imaging info. - if (image_.ImageType() == NONORTHO) { + if (imageType_ == NONORTHO) { // Wrap on-grid water coords back to primary cell TODO openmp double* ongrid_xyz = &OnGrid_XYZ_[0]; int maxXYZ = (int)OnGrid_XYZ_.size(); @@ -634,7 +636,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double qA1 = topIn[ a1 ].Charge(); // Charge of atom1 bool a1IsO = (topIn[ a1 ].Element() == Atom::OXYGEN); std::vector vImages; - if (image_.ImageType() == NONORTHO) { + if (imageType_ == NONORTHO) { // Convert to frac coords Vec3 vFrac = frameIn.BoxCrd().FracCell() * A1_XYZ; // Wrap to primary unit cell @@ -663,7 +665,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // Calculate distance //gist_nonbond_dist_.Start(); double rij2; - if (image_.ImageType() == NONORTHO) { + if (imageType_ == NONORTHO) { rij2 = maxD_; for (std::vector::const_iterator vCart = vImages.begin(); vCart != vImages.end(); ++vCart) @@ -673,7 +675,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double z = (*vCart)[2] - A2_XYZ[2]; rij2 = std::min(rij2, x*x + y*y + z*z); } - } else if (image_.ImageType() == ORTHO) + } else if (imageType_ == ORTHO) rij2 = DIST2_ImageOrtho( A1_XYZ, A2_XYZ, frameIn.BoxCrd() ); else rij2 = DIST2_NoImage( A1_XYZ, A2_XYZ ); @@ -692,7 +694,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // Calculate distance //gist_nonbond_dist_.Start(); double rij2; - if (image_.ImageType() == NONORTHO) { + if (imageType_ == NONORTHO) { rij2 = maxD_; for (std::vector::const_iterator vCart = vImages.begin(); vCart != vImages.end(); ++vCart) @@ -702,7 +704,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double z = (*vCart)[2] - A2_XYZ[2]; rij2 = std::min(rij2, x*x + y*y + z*z); } - } else if (image_.ImageType() == ORTHO) + } else if (imageType_ == ORTHO) rij2 = DIST2_ImageOrtho( A1_XYZ, A2_XYZ, frameIn.BoxCrd() ); else rij2 = DIST2_NoImage( A1_XYZ, A2_XYZ ); @@ -814,6 +816,22 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { OnGrid_idxs_.clear(); OnGrid_XYZ_.clear(); + // Determine imaging type + //mprintf("DEBUG: Is_X_Aligned_Ortho() = %i Is_X_Aligned() = %i\n", (int)frm.Frm().BoxCrd().Is_X_Aligned_Ortho(), (int)frm.Frm().BoxCrd().Is_X_Aligned()); + //frm.Frm().BoxCrd().UnitCell().Print("Ucell"); + if (imageOpt_.ImagingEnabled()) { + if (frm.Frm().BoxCrd().Is_X_Aligned_Ortho()) + imageType_ = ORTHO; + else + imageType_ = NONORTHO; + } else + imageType_ = NO_IMAGE; + //switch (imageType_) { + // case NO_IMAGE : mprintf("DEBUG: No Image.\n"); break; + // case ORTHO : mprintf("DEBUG: Orthogonal image.\n"); break; + // case NONORTHO : mprintf("DEBUG: Nonorthogonal image.\n"); break; + //} + // CUDA necessary information size_t bin_i, bin_j, bin_k; @@ -1455,7 +1473,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { int boxinfo; // Check Boxinfo and write the necessary data into recip, ucell and boxinfo. - switch(this->image_.ImageType()) { + switch(imageType_) { case NONORTHO: recip = new float[9]; ucell = new float[9]; @@ -1473,7 +1491,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { ucell = NULL; boxinfo = 1; break; - case NOIMAGE: + case NO_IMAGE: recip = NULL; ucell = NULL; boxinfo = 0; @@ -1527,7 +1545,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { double sum = 0; Vec3 cent( frm.Frm().xAddress() + (headAtomIndex) * 3 ); std::vector vectors; - switch(this->image_.ImageType()) { + switch(imageType_) { case NONORTHO: case ORTHO: { diff --git a/src/Action_GIST.h b/src/Action_GIST.h index cc8dfacf7e..74c5799aab 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_GIST_H #define INC_ACTION_GIST_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "Timer.h" #ifdef CUDA #include "cuda_kernels/GistCudaSetup.cuh" @@ -26,6 +26,9 @@ class Action_GIST : public Action { Action::RetType DoAction(int, ActionFrame&); void Print(); + /// Different imaging types. + enum ImageType { NO_IMAGE = 0, ORTHO, NONORTHO }; + inline void TransEntropy(float,float,float,float,float,float,float,int,double&,double&) const; static inline void Ecalc(double, double, double, NonbondType const&, double&, double&); void NonbondEnergy(Frame const&, Topology const&); @@ -77,8 +80,9 @@ class Action_GIST : public Action { Vec3 gridcntr_; Vec3 griddim_; - ImagedAction image_; ///< Imaging routines. // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). + ImageOption imageOpt_; ///< Used to determine if imaging should be used.* + ImageType imageType_; ///< Which type of imaging to do (if any). // GIST float grid datasets DataSet_3D* gO_; ///< Solvent oxygen density DataSet_3D* gH_; ///< Solvent hydrogen density diff --git a/src/cpptrajdepend b/src/cpptrajdepend index dbec3158c4..7de4de2ca5 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -35,7 +35,7 @@ Action_Esander.o : Action_Esander.cpp Action.h ActionState.h Action_Esander.h Ar Action_FilterByData.o : Action_FilterByData.cpp Action.h ActionState.h Action_FilterByData.h ArgList.h Array1D.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_FixAtomOrder.o : Action_FixAtomOrder.cpp Action.h ActionState.h ActionTopWriter.h Action_FixAtomOrder.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomTopType.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_FixImagedBonds.o : Action_FixImagedBonds.cpp Action.h ActionState.h Action_FixImagedBonds.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_GIST.o : Action_GIST.cpp Action.h ActionState.h Action_GIST.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h ImagedAction.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh +Action_GIST.o : Action_GIST.cpp Action.h ActionState.h Action_GIST.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh Action_Grid.o : Action_Grid.cpp Action.h ActionState.h Action_Grid.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskArray.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_GridFreeEnergy.o : Action_GridFreeEnergy.cpp Action.h ActionState.h Action_GridFreeEnergy.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_HydrogenBond.o : Action_HydrogenBond.cpp Action.h ActionState.h Action_HydrogenBond.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h From b895bc09345fc7e2c9d4f6fb6a3017c3161c8d8d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 4 Jan 2021 14:20:00 -0500 Subject: [PATCH 177/285] Add debug option for using regular nonortho distance routine --- src/Action_GIST.cpp | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index b3144f7173..c1eb647e78 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -347,6 +347,9 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb "# Johannes Kraml, Anna S. Kamenik, Franz Waibl, Michael Schauperl, Klaus R. Liedl, JCTC (2019)\n" #endif ); +# ifdef GIST_USE_NONORTHO_DIST2 + mprintf("DEBUG: Using regular non-orthogonal distance routine.\n"); +# endif gist_init_.Stop(); return Action::OK; } @@ -666,6 +669,9 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) //gist_nonbond_dist_.Start(); double rij2; if (imageType_ == NONORTHO) { +# ifdef GIST_USE_NONORTHO_DIST2 + rij2 = DIST2_ImageNonOrtho(A1_XYZ, A2_XYZ, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); +# else rij2 = maxD_; for (std::vector::const_iterator vCart = vImages.begin(); vCart != vImages.end(); ++vCart) @@ -675,6 +681,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double z = (*vCart)[2] - A2_XYZ[2]; rij2 = std::min(rij2, x*x + y*y + z*z); } +# endif } else if (imageType_ == ORTHO) rij2 = DIST2_ImageOrtho( A1_XYZ, A2_XYZ, frameIn.BoxCrd() ); else @@ -695,6 +702,9 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) //gist_nonbond_dist_.Start(); double rij2; if (imageType_ == NONORTHO) { +# ifdef GIST_USE_NONORTHO_DIST2 + rij2 = DIST2_ImageNonOrtho(A1_XYZ, A2_XYZ, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); +# else rij2 = maxD_; for (std::vector::const_iterator vCart = vImages.begin(); vCart != vImages.end(); ++vCart) @@ -704,6 +714,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double z = (*vCart)[2] - A2_XYZ[2]; rij2 = std::min(rij2, x*x + y*y + z*z); } +# endif } else if (imageType_ == ORTHO) rij2 = DIST2_ImageOrtho( A1_XYZ, A2_XYZ, frameIn.BoxCrd() ); else From d737ba9512950e3d83a25d2256f4d169ea021586 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 09:25:58 -0500 Subject: [PATCH 178/285] Add nonortho option to force non-orthogonal code for debugging. Switch order of the order and nonbond calc; order has to come first because nonbond calc modifies the grid coords (for coord wrapping) when nonortho code is active --- src/Action_GIST.cpp | 50 +++++++++++++++++++++++++++++---------------- src/Action_GIST.h | 1 + 2 files changed, 33 insertions(+), 18 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index c1eb647e78..5b1f208ebd 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -116,6 +116,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb // Other keywords includeIons_ = !actionArgs.hasKey("excludeions"); imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); + forceNonOrtho_ = actionArgs.hasKey("nonortho"); doOrder_ = actionArgs.hasKey("doorder"); doEij_ = actionArgs.hasKey("doeij"); #ifdef CUDA @@ -333,6 +334,8 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprintf("\tDistances will be imaged.\n"); else mprintf("\tDistances will not be imaged.\n"); + if (forceNonOrtho_) + mprintf("\tWill use non-orthogonal imaging routines for all cell types.\n"); gO_->GridInfo(); mprintf("\tNumber of voxels: %u, voxel volume: %f Ang^3\n", MAX_GRID_PT_, gO_->Bin().VoxelVolume()); @@ -815,6 +818,7 @@ void Action_GIST::Order(Frame const& frameIn) { } } order_norm_->UpdateVoxel(voxel1, (1.0 - (3.0/8)*sum)); + //mprintf("DBG: gidx= %u oidx1=%i voxel1= %i XYZ1={%g, %g, %g} sum= %g\n", gidx, oidx1, voxel1, XYZ1[0], XYZ1[1], XYZ1[2], sum); } // END loop over all solvent molecules } @@ -828,21 +832,27 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { OnGrid_XYZ_.clear(); // Determine imaging type +# ifdef DEBUG_GIST //mprintf("DEBUG: Is_X_Aligned_Ortho() = %i Is_X_Aligned() = %i\n", (int)frm.Frm().BoxCrd().Is_X_Aligned_Ortho(), (int)frm.Frm().BoxCrd().Is_X_Aligned()); - //frm.Frm().BoxCrd().UnitCell().Print("Ucell"); + frm.Frm().BoxCrd().UnitCell().Print("Ucell"); + frm.Frm().BoxCrd().FracCell().Print("Frac"); +# endif if (imageOpt_.ImagingEnabled()) { - if (frm.Frm().BoxCrd().Is_X_Aligned_Ortho()) + if (forceNonOrtho_) + imageType_ = NONORTHO; + else if (frm.Frm().BoxCrd().Is_X_Aligned_Ortho()) imageType_ = ORTHO; else imageType_ = NONORTHO; } else imageType_ = NO_IMAGE; - //switch (imageType_) { - // case NO_IMAGE : mprintf("DEBUG: No Image.\n"); break; - // case ORTHO : mprintf("DEBUG: Orthogonal image.\n"); break; - // case NONORTHO : mprintf("DEBUG: Nonorthogonal image.\n"); break; - //} - +# ifdef DEBUG_GIST + switch (imageType_) { + case NO_IMAGE : mprintf("DEBUG: No Image.\n"); break; + case ORTHO : mprintf("DEBUG: Orthogonal image.\n"); break; + case NONORTHO : mprintf("DEBUG: Nonorthogonal image.\n"); break; + } +# endif // CUDA necessary information size_t bin_i, bin_j, bin_k; @@ -1012,21 +1022,25 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { } // END water is within 1.5 Ang of grid } // END loop over each solvent molecule - // Do energy calculation if requested - #ifndef CUDA - gist_nonbond_.Start(); - if (!skipE_) NonbondEnergy(frm.Frm(), *CurrentParm_); - gist_nonbond_.Stop(); - - - // Do order calculation if requested +# ifndef CUDA + // Do order calculation if requested. + // NOTE: This has to be done before the nonbond energy calc since + // the nonbond calc can modify the on-grid coordinates (for minimum + // image convention when cell is non-orthogonal). gist_order_.Start(); if (doOrder_) Order(frm.Frm()); gist_order_.Stop(); - #else + // Do nonbond energy calc if not skipping energy + gist_nonbond_.Start(); + if (!skipE_) NonbondEnergy(frm.Frm(), *CurrentParm_); + gist_nonbond_.Stop(); +# else /* CUDA */ + gist_nonbond_.Start(); + // Do nonbond energy calc on GPU if not skipping energy if (! this->skipE_) NonbondCuda(frm); - #endif + gist_nonbond_.Stop(); +# endif /* CUDA */ gist_action_.Stop(); return Action::OK; diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 74c5799aab..ca9525ce5b 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -83,6 +83,7 @@ class Action_GIST : public Action { // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* ImageType imageType_; ///< Which type of imaging to do (if any). + bool forceNonOrtho_; ///< For debug; force use of non-ortho. imaging code // GIST float grid datasets DataSet_3D* gO_; ///< Solvent oxygen density DataSet_3D* gH_; ///< Solvent hydrogen density From 2c66f378aaa712289090f4976918a3623063131d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 10:49:17 -0500 Subject: [PATCH 179/285] Add GIST non-orthogonal cell test --- test/Test_GIST/Gist3-gH.dx.save | 20169 +++++++ test/Test_GIST/Gist3-gO.dx.save | 20169 +++++++ test/Test_GIST/Gist3-neighbor-norm.dx.save | 20169 +++++++ test/Test_GIST/Gist3-order-norm.dx.save | 20169 +++++++ test/Test_GIST/Gist3-output.dat.save | 60482 +++++++++++++++++++ test/Test_GIST/RunTest.sh | 27 +- 6 files changed, 141182 insertions(+), 3 deletions(-) create mode 100644 test/Test_GIST/Gist3-gH.dx.save create mode 100644 test/Test_GIST/Gist3-gO.dx.save create mode 100644 test/Test_GIST/Gist3-neighbor-norm.dx.save create mode 100644 test/Test_GIST/Gist3-order-norm.dx.save create mode 100644 test/Test_GIST/Gist3-output.dat.save diff --git a/test/Test_GIST/Gist3-gH.dx.save b/test/Test_GIST/Gist3-gH.dx.save new file mode 100644 index 0000000000..7ec6b8a0e6 --- /dev/null +++ b/test/Test_GIST/Gist3-gH.dx.save @@ -0,0 +1,20169 @@ +object 1 class gridpositions counts 42 36 40 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1.8779 3.2 4 0.505209 +60430 11.06 7.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60431 11.06 7.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60432 11.06 7.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60433 11.06 7.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60434 11.06 7.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60435 11.06 7.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60436 11.06 7.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60437 11.06 7.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60438 11.06 7.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60439 11.06 7.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60440 11.06 7.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60441 11.06 7.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60442 11.06 7.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60443 11.06 7.75 -8.17 1 23.9357 0 0 0 0 0 0 0 0 0 0 0 -0.00653933 -1.3498 -1.30558 1.87791 3.2 4 0.260076 +60444 11.06 7.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60445 11.06 7.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60446 11.06 7.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60447 11.06 7.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60448 11.06 7.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60449 11.06 7.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60450 11.06 7.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60451 11.06 7.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60452 11.06 7.75 -3.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60453 11.06 7.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60454 11.06 7.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60455 11.06 7.75 -2.17 1 23.9357 0 0 0 0 0 0 0 0 0 0 0 -0.201271 1.8063 0.472537 1.8779 5.6 7 0.430829 +60456 11.06 7.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60457 11.06 7.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60458 11.06 7.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60459 11.06 7.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60460 11.06 7.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60461 11.06 7.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60462 11.06 7.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60463 11.06 7.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60464 11.06 7.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60465 11.06 7.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60466 11.06 7.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60467 11.06 7.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60468 11.06 7.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60469 11.06 7.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60470 11.06 7.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60471 11.06 7.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60472 11.06 7.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60473 11.06 7.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60474 11.06 7.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60475 11.06 7.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60476 11.06 7.75 8.33 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60477 11.06 7.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60478 11.06 7.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +60479 11.06 7.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 28edac51bb..e6257c941b 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -3,7 +3,8 @@ . ../MasterTest.sh CleanFiles gist.in gist.out gist-*.dx ww_Eij.dat Eww_ij.dat \ - Gist1-*.dx Gist1-*.dat Gist2-*.dx Gist2-*.dat + Gist1-*.dx Gist1-*.dat Gist2-*.dx Gist2-*.dat \ + Gist3-*.dx Gist3-*.dat INPUT="-i gist.in" TESTNAME='GIST tests' Requires netcdf notparallel @@ -25,7 +26,7 @@ EOF fi # GIST test with finer grid for everything else -UNITNAME='CPU and GPU tests' +UNITNAME='GIST test, orthogonal cell' cat > gist.in < gist.in < Date: Tue, 5 Jan 2021 10:49:45 -0500 Subject: [PATCH 180/285] Add note that NonbondEnergy() modifies on grid coords --- src/Action_GIST.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 5b1f208ebd..8ddd5c8e0a 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -568,6 +568,10 @@ void Action_GIST::Ecalc(double rij2, double q1, double q2, NonbondType const& LJ /** Calculate the energy between all solute/solvent atoms and solvent atoms * on the grid. This is done after the intial GIST calculations * so that all waters have voxels assigned in atom_voxel_. + * NOTE: This routine modifies the coordinates in OnGrid_XYZ_ when the cell + * has nonorthogonal shape in order to properly satsify the minimum + * image convention, so any calculations that rely on the on grid + * coordinates (like Order()) must be done *BEFORE* this routine. */ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) { From 84f94eee6e3625481f965d66f07ce9b5223f0f57 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 11:39:00 -0500 Subject: [PATCH 181/285] Timer already called inside CUDA nonbond routine --- src/Action_GIST.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 8ddd5c8e0a..874bbbca30 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1039,11 +1039,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { if (!skipE_) NonbondEnergy(frm.Frm(), *CurrentParm_); gist_nonbond_.Stop(); # else /* CUDA */ - gist_nonbond_.Start(); // Do nonbond energy calc on GPU if not skipping energy if (! this->skipE_) NonbondCuda(frm); - gist_nonbond_.Stop(); # endif /* CUDA */ gist_action_.Stop(); From bb66f0538a91b6644f92d9df83d433c509d8689d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 11:40:22 -0500 Subject: [PATCH 182/285] Increase the relative error for the nonorthogonal gist test when using GPU to account for round-off --- test/Test_GIST/RunTest.sh | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index e6257c941b..3fd8f4fdae 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -13,6 +13,7 @@ UNITNAME='Eww Test' CheckFor notcuda # doeij test with much smaller grid to save memory if [ $? -eq 0 ]; then + TEST_REL_ERR='0.0001' cat > gist.in < Date: Tue, 5 Jan 2021 12:45:02 -0500 Subject: [PATCH 183/285] Add SetImageType functionality and option to force nonortho routines. --- src/ImageOption.h | 30 +++++++++++++++++++++++++++--- 1 file changed, 27 insertions(+), 3 deletions(-) diff --git a/src/ImageOption.h b/src/ImageOption.h index 5884a8df94..b4fa23d1f9 100644 --- a/src/ImageOption.h +++ b/src/ImageOption.h @@ -3,10 +3,18 @@ /// Used to determine if imaging should be used. Imaging disabled when no box present. class ImageOption { public: + /// Different imaging types. + enum Type { NO_IMAGE = 0, ORTHO, NONORTHO }; /// CONSTRUCTOR - ImageOption() : useImage_(false), imagingEnabled_(false) {} + ImageOption() : type_(NO_IMAGE), useImage_(false), imagingEnabled_(false), forceNonortho_(false) {} + /// Determine if imaging is desired. Optionally force nonortho. + void InitImaging(bool imagingDesired, bool forceNonOrthoIn) { + useImage_ = imagingDesired; + forceNonortho_ = forceNonOrthoIn; + type_ = NO_IMAGE; + } /// Determine if imaging is desired. - void InitImaging(bool imagingDesired) { useImage_ = imagingDesired; } + void InitImaging(bool imagingDesired) { InitImaging(imagingDesired, false); } /// Determine if imaging possible if desired. void SetupImaging(bool hasBox) { if (useImage_) { @@ -20,11 +28,27 @@ class ImageOption { imagingEnabled_ = false; } /// \return True if imaging is desired. - bool UseImage() const { return useImage_; } + bool UseImage() const { return useImage_; } /// \return True if imaging desired and currently possible. bool ImagingEnabled() const { return imagingEnabled_; } + /// \return Current imaging type + Type ImagingType() const { return type_; } + /// Determine imaging type given current options and if cell is x_aligned orthogonal + void SetImageType(bool is_x_aligned_ortho) { + if (imagingEnabled_) { + if (forceNonortho_) + type_ = NONORTHO; + else if (is_x_aligned_ortho) + type_ = ORTHO; + else + type_ = NONORTHO; + } else + type_ = NO_IMAGE; + } private: + Type type_; ///< Current imaging type based on current cell. bool useImage_; ///< If true, imaging desired if possible. bool imagingEnabled_; ///< If true, imaging is possible and should be on. + bool forceNonortho_; ///< If true, non-ortho imaging will be used if possible. }; #endif From 45c26b27058effe747abbf9a55f88665cb53225b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 12:53:41 -0500 Subject: [PATCH 184/285] Put imaging type into ImageOption --- src/Action_GIST.cpp | 50 ++++++++++++++++++--------------------------- src/Action_GIST.h | 5 ----- src/ImageOption.h | 2 ++ 3 files changed, 22 insertions(+), 35 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 874bbbca30..aa20fbaf71 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -28,7 +28,6 @@ Action_GIST::Action_GIST() : result_O_c_(NULL), result_N_c_(NULL), #endif - imageType_(NO_IMAGE), gO_(0), gH_(0), Esw_(0), @@ -115,8 +114,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb DataFile* file_dipolez = init.DFL().AddDataFile(prefix_ + "-dipolez-dens" + ext); // Other keywords includeIons_ = !actionArgs.hasKey("excludeions"); - imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); - forceNonOrtho_ = actionArgs.hasKey("nonortho"); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")), actionArgs.hasKey("nonortho") ); doOrder_ = actionArgs.hasKey("doorder"); doEij_ = actionArgs.hasKey("doeij"); #ifdef CUDA @@ -334,7 +332,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprintf("\tDistances will be imaged.\n"); else mprintf("\tDistances will not be imaged.\n"); - if (forceNonOrtho_) + if (imageOpt_.ForceNonOrtho()) mprintf("\tWill use non-orthogonal imaging routines for all cell types.\n"); gO_->GridInfo(); mprintf("\tNumber of voxels: %u, voxel volume: %f Ang^3\n", @@ -576,7 +574,7 @@ void Action_GIST::Ecalc(double rij2, double q1, double q2, NonbondType const& LJ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) { // Set up imaging info. - if (imageType_ == NONORTHO) { + if (imageOpt_.ImagingType() == ImageOption::NONORTHO) { // Wrap on-grid water coords back to primary cell TODO openmp double* ongrid_xyz = &OnGrid_XYZ_[0]; int maxXYZ = (int)OnGrid_XYZ_.size(); @@ -646,7 +644,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double qA1 = topIn[ a1 ].Charge(); // Charge of atom1 bool a1IsO = (topIn[ a1 ].Element() == Atom::OXYGEN); std::vector vImages; - if (imageType_ == NONORTHO) { + if (imageOpt_.ImagingType() == ImageOption::NONORTHO) { // Convert to frac coords Vec3 vFrac = frameIn.BoxCrd().FracCell() * A1_XYZ; // Wrap to primary unit cell @@ -675,7 +673,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // Calculate distance //gist_nonbond_dist_.Start(); double rij2; - if (imageType_ == NONORTHO) { + if (imageOpt_.ImagingType() == ImageOption::NONORTHO) { # ifdef GIST_USE_NONORTHO_DIST2 rij2 = DIST2_ImageNonOrtho(A1_XYZ, A2_XYZ, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); # else @@ -689,7 +687,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) rij2 = std::min(rij2, x*x + y*y + z*z); } # endif - } else if (imageType_ == ORTHO) + } else if (imageOpt_.ImagingType() == ImageOption::ORTHO) rij2 = DIST2_ImageOrtho( A1_XYZ, A2_XYZ, frameIn.BoxCrd() ); else rij2 = DIST2_NoImage( A1_XYZ, A2_XYZ ); @@ -708,7 +706,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // Calculate distance //gist_nonbond_dist_.Start(); double rij2; - if (imageType_ == NONORTHO) { + if (imageOpt_.ImagingType() == ImageOption::NONORTHO) { # ifdef GIST_USE_NONORTHO_DIST2 rij2 = DIST2_ImageNonOrtho(A1_XYZ, A2_XYZ, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); # else @@ -722,7 +720,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) rij2 = std::min(rij2, x*x + y*y + z*z); } # endif - } else if (imageType_ == ORTHO) + } else if (imageOpt_.ImagingType() == ImageOption::ORTHO) rij2 = DIST2_ImageOrtho( A1_XYZ, A2_XYZ, frameIn.BoxCrd() ); else rij2 = DIST2_NoImage( A1_XYZ, A2_XYZ ); @@ -841,20 +839,12 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { frm.Frm().BoxCrd().UnitCell().Print("Ucell"); frm.Frm().BoxCrd().FracCell().Print("Frac"); # endif - if (imageOpt_.ImagingEnabled()) { - if (forceNonOrtho_) - imageType_ = NONORTHO; - else if (frm.Frm().BoxCrd().Is_X_Aligned_Ortho()) - imageType_ = ORTHO; - else - imageType_ = NONORTHO; - } else - imageType_ = NO_IMAGE; + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); # ifdef DEBUG_GIST - switch (imageType_) { - case NO_IMAGE : mprintf("DEBUG: No Image.\n"); break; - case ORTHO : mprintf("DEBUG: Orthogonal image.\n"); break; - case NONORTHO : mprintf("DEBUG: Nonorthogonal image.\n"); break; + switch (imageOpt_.ImagingType()) { + case ImageOption::NO_IMAGE : mprintf("DEBUG: No Image.\n"); break; + case ImageOption::ORTHO : mprintf("DEBUG: Orthogonal image.\n"); break; + case ImageOption::NONORTHO : mprintf("DEBUG: Nonorthogonal image.\n"); break; } # endif // CUDA necessary information @@ -1500,8 +1490,8 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { int boxinfo; // Check Boxinfo and write the necessary data into recip, ucell and boxinfo. - switch(imageType_) { - case NONORTHO: + switch(imageOpt_.ImagingType()) { + case ImageOption::NONORTHO: recip = new float[9]; ucell = new float[9]; for (int i = 0; i < 9; ++i) { @@ -1510,7 +1500,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { } boxinfo = 2; break; - case ORTHO: + case ImageOption::ORTHO: recip = new float[9]; recip[0] = frm.Frm().BoxCrd().Param(Box::X); recip[1] = frm.Frm().BoxCrd().Param(Box::Y); @@ -1518,7 +1508,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { ucell = NULL; boxinfo = 1; break; - case NO_IMAGE: + case ImageOption::NO_IMAGE: recip = NULL; ucell = NULL; boxinfo = 0; @@ -1572,9 +1562,9 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { double sum = 0; Vec3 cent( frm.Frm().xAddress() + (headAtomIndex) * 3 ); std::vector vectors; - switch(imageType_) { - case NONORTHO: - case ORTHO: + switch(imageOpt_.ImagingType()) { + case ImageOption::NONORTHO: + case ImageOption::ORTHO: { Vec3 vec(frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(0) * 3)); vectors.push_back( MinImagedVec(vec, cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell())); diff --git a/src/Action_GIST.h b/src/Action_GIST.h index ca9525ce5b..fc9120e170 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -26,9 +26,6 @@ class Action_GIST : public Action { Action::RetType DoAction(int, ActionFrame&); void Print(); - /// Different imaging types. - enum ImageType { NO_IMAGE = 0, ORTHO, NONORTHO }; - inline void TransEntropy(float,float,float,float,float,float,float,int,double&,double&) const; static inline void Ecalc(double, double, double, NonbondType const&, double&, double&); void NonbondEnergy(Frame const&, Topology const&); @@ -82,8 +79,6 @@ class Action_GIST : public Action { // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* - ImageType imageType_; ///< Which type of imaging to do (if any). - bool forceNonOrtho_; ///< For debug; force use of non-ortho. imaging code // GIST float grid datasets DataSet_3D* gO_; ///< Solvent oxygen density DataSet_3D* gH_; ///< Solvent hydrogen density diff --git a/src/ImageOption.h b/src/ImageOption.h index b4fa23d1f9..16bbfb3a49 100644 --- a/src/ImageOption.h +++ b/src/ImageOption.h @@ -31,6 +31,8 @@ class ImageOption { bool UseImage() const { return useImage_; } /// \return True if imaging desired and currently possible. bool ImagingEnabled() const { return imagingEnabled_; } + /// \return True if forcing use of non-ortho imaging. + bool ForceNonOrtho() const { return forceNonortho_; } /// \return Current imaging type Type ImagingType() const { return type_; } /// Determine imaging type given current options and if cell is x_aligned orthogonal From 32ead192eead59af93a7de1bb114656338c0db5d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 13:22:13 -0500 Subject: [PATCH 185/285] Intend that SetImageType() only be called when imaging enabled. This avoids an unnecessary call to Is_X_Aligned_Ortho() when no imaging needed/possible. Also allows other things to be done that the calling routine might need without an extra check if imaging is enabled. --- src/Action_Distance.h | 2 +- src/Action_GIST.cpp | 3 ++- src/ImageOption.h | 8 +++++--- 3 files changed, 8 insertions(+), 5 deletions(-) diff --git a/src/Action_Distance.h b/src/Action_Distance.h index bb67dfdfce..be6f9f7343 100644 --- a/src/Action_Distance.h +++ b/src/Action_Distance.h @@ -18,7 +18,7 @@ class Action_Distance: public Action { AtomMask Mask1_; ///< Mask selecting first point AtomMask Mask2_; ///< Mask selecting second point - ImageOption imageOpt_; ///< Use to determine if imaging should be used. + ImageOption imageOpt_; ///< Used to determine if imaging should be used. Vec3 a2_; ///< Hold reference XYZ for REF or point XYZ DataSet* dist_; ///< Will hold DataSet of calculated distances. ModeType mode_; ///< Type of distance calculation. diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index aa20fbaf71..50f7e53b7f 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -839,7 +839,8 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { frm.Frm().BoxCrd().UnitCell().Print("Ucell"); frm.Frm().BoxCrd().FracCell().Print("Frac"); # endif - imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); # ifdef DEBUG_GIST switch (imageOpt_.ImagingType()) { case ImageOption::NO_IMAGE : mprintf("DEBUG: No Image.\n"); break; diff --git a/src/ImageOption.h b/src/ImageOption.h index 16bbfb3a49..d8ad473c1b 100644 --- a/src/ImageOption.h +++ b/src/ImageOption.h @@ -17,6 +17,7 @@ class ImageOption { void InitImaging(bool imagingDesired) { InitImaging(imagingDesired, false); } /// Determine if imaging possible if desired. void SetupImaging(bool hasBox) { + type_ = NO_IMAGE; if (useImage_) { // Imaging desired if possible. if (hasBox) @@ -36,16 +37,17 @@ class ImageOption { /// \return Current imaging type Type ImagingType() const { return type_; } /// Determine imaging type given current options and if cell is x_aligned orthogonal + /** NOTE: This should only be called if imaging is enabled. */ void SetImageType(bool is_x_aligned_ortho) { - if (imagingEnabled_) { + //if (imagingEnabled_) { if (forceNonortho_) type_ = NONORTHO; else if (is_x_aligned_ortho) type_ = ORTHO; else type_ = NONORTHO; - } else - type_ = NO_IMAGE; + //} else + // type_ = NO_IMAGE; } private: Type type_; ///< Current imaging type based on current cell. From 8c94f8dcd940789664edc8f5dbb5dea841e39202 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 13:50:43 -0500 Subject: [PATCH 186/285] Update cuda closest code for new imaging --- src/Action_Closest.cpp | 24 ++++++++++---------- src/Action_Closest.h | 4 ++-- src/cuda_kernels/kernel_wrappers.cu | 34 ++++++++++++++--------------- 3 files changed, 32 insertions(+), 30 deletions(-) diff --git a/src/Action_Closest.cpp b/src/Action_Closest.cpp index 942a54b57e..b978a966e1 100644 --- a/src/Action_Closest.cpp +++ b/src/Action_Closest.cpp @@ -7,11 +7,12 @@ #include "Action_Closest.h" #include "CpptrajStdio.h" #include "ImageRoutines.h" +#include "DistRoutines.h" #ifdef CUDA // CUDA kernel wrappers -extern void Action_Closest_Center(const double*,double*,const double*,double,int,int,ImagingType,const double*,const double*,const double*); -extern void Action_Closest_NoCenter(const double*,double*,const double*,double,int,int,int,ImagingType,const double*,const double*,const double*); +extern void Action_Closest_Center(const double*,double*,const double*,double,int,int,ImageOption::Type,const double*,const double*,const double*); +extern void Action_Closest_NoCenter(const double*,double*,const double*,double,int,int,int,ImageOption::Type,const double*,const double*,const double*); #endif // CONSTRUCTOR @@ -72,7 +73,7 @@ Action::RetType Action_Closest::Init(ArgList& actionArgs, ActionInit& init, int if ( actionArgs.hasKey("oxygen") || actionArgs.hasKey("first") ) firstAtom_=true; useMaskCenter_ = actionArgs.hasKey("center"); - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); topWriter_.InitTopWriter(actionArgs, "closest", debugIn); // Setup output file and sets if requested. // Will keep track of Frame, Mol#, Distance, and first solvent atom @@ -118,7 +119,7 @@ Action::RetType Action_Closest::Init(ArgList& actionArgs, ActionInit& init, int closestWaters_, distanceMask_.MaskString()); if (useMaskCenter_) mprintf("\tGeometric center of atoms in mask will be used.\n"); - if (!image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf("\tImaging will be turned off.\n"); if (solventMask_.MaskStringSet()) mprintf("\tSolvent will be selected by mask '%s'\n", solventMask_.MaskString()); @@ -191,8 +192,8 @@ Action::RetType Action_Closest::Setup(ActionSetup& setup) { closestWaters_ = nSolvent; mprintf("Warning: Keeping %i solvent molecules.\n", closestWaters_); } - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (image_.ImagingEnabled()) + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) mprintf("\tDistances will be imaged.\n"); else mprintf("\tImaging off.\n"); @@ -332,11 +333,12 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { double maxD, Dist2; Iarray::const_iterator solvent_atom; - if (image_.ImagingEnabled()) { + if (imageOpt_.ImagingEnabled()) { // Calculate max possible imaged distance maxD = frm.Frm().BoxCrd().Param(Box::X) + frm.Frm().BoxCrd().Param(Box::Y) + frm.Frm().BoxCrd().Param(Box::Z); maxD *= maxD; + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); } else { // If not imaging, set max distance to an arbitrarily large number maxD = DBL_MAX; @@ -358,7 +360,7 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { if (useMaskCenter_) { Vec3 maskCenter = frm.Frm().VGeometricCenter( distanceMask_ ); Action_Closest_Center( V_atom_coords_, V_distances_, maskCenter.Dptr(), - maxD, NsolventMolecules_, NAtoms, image_.ImageType(), + maxD, NsolventMolecules_, NAtoms, imageOpt_.ImagingType(), frm.Frm().BoxCrd().XyzPtr(), frm.Frm().BoxCrd().UnitCell().Dptr(), frm.Frm().BoxCrd().FracCell().Dptr() ); @@ -372,7 +374,7 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { } Action_Closest_NoCenter( V_atom_coords_, V_distances_, U_atom_coords_, - maxD, NsolventMolecules_, NAtoms, NSAtoms, image_.ImageType(), + maxD, NsolventMolecules_, NAtoms, NSAtoms, imageOpt_.ImagingType(), frm.Frm().BoxCrd().XyzPtr(), frm.Frm().BoxCrd().UnitCell().Dptr(), frm.Frm().BoxCrd().FracCell().Dptr() ); @@ -383,7 +385,7 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { #else /* Not CUDA */ // ----------------------------------------------------------------------------- - if (image_.ImageType() == NONORTHO) { + if (imageOpt_.ImagingType() == ImageOption::NONORTHO) { // ----- NON-ORTHORHOMBIC IMAGING ------------ // Wrap all solute atoms back into primary cell and save coords if (useMaskCenter_) { @@ -480,7 +482,7 @@ Action::RetType Action_Closest::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int idx = 0; idx < U_cell0_coords_.size(); idx += 3) { Vec3 Ucoord( U_cell0_coords_[idx], U_cell0_coords_[idx+1], U_cell0_coords_[idx+2] ); - if (image_.ImageType() == ORTHO) + if (imageOpt_.ImagingType() == ImageOption::ORTHO) Dist2 = DIST2_ImageOrtho( Vcoord, Ucoord, frm.Frm().BoxCrd() ); else Dist2 = DIST2_NoImage( Vcoord, Ucoord ); diff --git a/src/Action_Closest.h b/src/Action_Closest.h index 835428091b..f78f13e447 100644 --- a/src/Action_Closest.h +++ b/src/Action_Closest.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_CLOSEST_H #define INC_ACTION_CLOSEST_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "CharMask.h" #include "ActionTopWriter.h" /// Modify the state so that only the closest solvent molecules are kept. @@ -30,7 +30,7 @@ class Action_Closest: public Action { Darray U_cell0_coords_; ///< Hold selected solute atoms, wrapped to cell0 if non-ortho. # endif - ImagedAction image_; ///< Imaging routines. + ImageOption imageOpt_; ///< Used to determine if imaging should be used. DataFile *outFile_; ///< Output file for data on closest molecules DataSet *framedata_; ///< Frame number for each closest molecule. DataSet *moldata_; ///< Mol# for each closest molecule. diff --git a/src/cuda_kernels/kernel_wrappers.cu b/src/cuda_kernels/kernel_wrappers.cu index 7e2a9fc156..9c827fd481 100644 --- a/src/cuda_kernels/kernel_wrappers.cu +++ b/src/cuda_kernels/kernel_wrappers.cu @@ -1,7 +1,7 @@ #ifdef DEBUG_CUDA #include #endif -#include "../DistRoutines.h" +#include "../ImageOption.h" #define BLOCKDIM 512 @@ -31,7 +31,7 @@ __global__ void kClosestDistsToAtoms_Nonortho(double*,const double*,const double * \param recip Fractional cell matrix. */ void Action_Closest_Center(const double *SolventMols_, double *D_, const double* maskCenter, - double maxD, int NMols, int NAtoms, ImagingType type, + double maxD, int NMols, int NAtoms, ImageOption::Type type, const double* box, const double* ucell, const double* recip) { #ifdef DEBUG_CUDA @@ -52,12 +52,12 @@ void Action_Closest_Center(const double *SolventMols_, double *D_, const double* cudaMalloc(((void **)(&devI2Ptr)),NMols * NAtoms * 3 * sizeof(double )); cudaMemcpy(devI2Ptr,SolventMols_,NMols * NAtoms * 3 * sizeof(double ),cudaMemcpyHostToDevice); - if (type == ORTHO) + if (type == ImageOption::ORTHO) { cudaMalloc(((void**)(&boxDev)), 3 * sizeof(double)); cudaMemcpy(boxDev,box, 3 * sizeof(double), cudaMemcpyHostToDevice); } - if (type == NONORTHO) + if (type == ImageOption::NONORTHO) { cudaMalloc(((void**)(&ucellDev)), 9 * sizeof(double)); cudaMalloc(((void**)(&recipDev)), 9 * sizeof(double)); @@ -84,13 +84,13 @@ void Action_Closest_Center(const double *SolventMols_, double *D_, const double* #endif switch (type) { - case NOIMAGE: + case ImageOption::NO_IMAGE: kClosestDistsToPt_NoImage<<>>(devO1Ptr,devI1Ptr, devI2Ptr, maxD, NMols, NAtoms,active_size); break; - case ORTHO: + case ImageOption::ORTHO: kClosestDistsToPt_Ortho<<>>(devO1Ptr,devI1Ptr, devI2Ptr, maxD,boxDev, NMols, NAtoms,active_size); break; - case NONORTHO: + case ImageOption::NONORTHO: kClosestDistsToPt_Nonortho<<>>(devO1Ptr,devI1Ptr, devI2Ptr, maxD,ucellDev, recipDev, NMols, NAtoms,active_size); } @@ -108,9 +108,9 @@ void Action_Closest_Center(const double *SolventMols_, double *D_, const double* cudaFree(devO1Ptr); cudaFree(devI1Ptr); cudaFree(devI2Ptr); - if (type == ORTHO) + if (type == ImageOption::ORTHO) cudaFree(boxDev); - if (type == NONORTHO) + if (type == ImageOption::NONORTHO) { cudaFree(ucellDev); cudaFree(recipDev); @@ -132,7 +132,7 @@ void Action_Closest_Center(const double *SolventMols_, double *D_, const double* * \param recip Fractional cell matrix. */ void Action_Closest_NoCenter(const double *SolventMols_, double *D_, const double *Solute_atoms, - double maxD, int NMols, int NAtoms, int NSAtoms, ImagingType type, + double maxD, int NMols, int NAtoms, int NSAtoms, ImageOption::Type type, const double* box, const double* ucell, const double* recip) { #ifdef DEBUG_CUDA @@ -153,12 +153,12 @@ void Action_Closest_NoCenter(const double *SolventMols_, double *D_, const doubl cudaMalloc(((void **)(&devI3Ptr)), NSAtoms * 3 * sizeof(double )); cudaMemcpy(devI3Ptr,Solute_atoms,NSAtoms * 3 * sizeof(double ),cudaMemcpyHostToDevice); - if (type == ORTHO) + if (type == ImageOption::ORTHO) { cudaMalloc(((void**)(&boxDev)), 3 * sizeof(double)); cudaMemcpy(boxDev,box, 3 * sizeof(double), cudaMemcpyHostToDevice); } - if (type == NONORTHO) + if (type == ImageOption::NONORTHO) { cudaMalloc(((void**)(&ucellDev)), 9 * sizeof(double)); cudaMalloc(((void**)(&recipDev)), 9 * sizeof(double)); @@ -185,13 +185,13 @@ void Action_Closest_NoCenter(const double *SolventMols_, double *D_, const doubl #endif switch (type) { - case NOIMAGE: + case ImageOption::NO_IMAGE: kClosestDistsToAtoms_NoImage<<>>(devO1Ptr, devI2Ptr,devI3Ptr, maxD, NMols, NAtoms,NSAtoms,active_size); break; - case ORTHO: + case ImageOption::ORTHO: kClosestDistsToAtoms_Ortho<<>>(devO1Ptr, devI2Ptr,devI3Ptr, maxD, boxDev, NMols, NAtoms,NSAtoms,active_size); break; - case NONORTHO: + case ImageOption::NONORTHO: kClosestDistsToAtoms_Nonortho<<>>(devO1Ptr, devI2Ptr,devI3Ptr, maxD, ucellDev, recipDev, NMols, NAtoms,NSAtoms,active_size); break; } @@ -210,9 +210,9 @@ void Action_Closest_NoCenter(const double *SolventMols_, double *D_, const doubl cudaFree(devO1Ptr); cudaFree(devI2Ptr); cudaFree(devI3Ptr); - if (type == ORTHO) + if (type == ImageOption::ORTHO) cudaFree(boxDev); - if (type == NONORTHO) + if (type == ImageOption::NONORTHO) { cudaFree(ucellDev); cudaFree(recipDev); From 23cbc60fb153adbe848b1ffe6c8dd8f3aa11049d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 13:56:50 -0500 Subject: [PATCH 187/285] Update watershell code --- src/Action_Watershell.cpp | 18 ++++++++++-------- src/Action_Watershell.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 13 insertions(+), 11 deletions(-) diff --git a/src/Action_Watershell.cpp b/src/Action_Watershell.cpp index ca4b0a6deb..e4d531707a 100644 --- a/src/Action_Watershell.cpp +++ b/src/Action_Watershell.cpp @@ -10,7 +10,7 @@ #ifdef CUDA # include "CharMask.h" // CUDA Kernel wrappers -extern void Action_Closest_NoCenter(const double*,double*,const double*,double,int,int,int,ImagingType,const double*,const double*,const double*); +extern void Action_Closest_NoCenter(const double*,double*,const double*,double,int,int,int,ImageOption::Type,const double*,const double*,const double*); #endif // CONSTRUCTOR @@ -34,7 +34,7 @@ void Action_Watershell::Help() const { // Action_Watershell::Init() Action::RetType Action_Watershell::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { - image_.InitImaging( !actionArgs.hasKey("noimage") ); + imageOpt_.InitImaging( !actionArgs.hasKey("noimage") ); // Get keywords std::string filename = actionArgs.GetStringKey("out"); lowerCutoff_ = actionArgs.getKeyDouble("lower", 3.4); @@ -82,7 +82,7 @@ Action::RetType Action_Watershell::Init(ArgList& actionArgs, ActionInit& init, i mprintf(" WATERSHELL:"); if (outfile != 0) mprintf(" Output to %s", outfile->DataFilename().full()); mprintf("\n"); - if (!image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf("\tImaging is disabled.\n"); mprintf("\tThe first shell will contain solvent < %.3f angstroms from\n", lowerCutoff_); @@ -183,8 +183,8 @@ Action::RetType Action_Watershell::Setup(ActionSetup& setup) { # endif #endif /* CUDA */ // Set up imaging - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (image_.ImagingEnabled()) + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) mprintf("\tImaging is on.\n"); else mprintf("\tImaging is off.\n"); @@ -199,6 +199,8 @@ Action::RetType Action_Watershell::Setup(ActionSetup& setup) { Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { int nlower = 0; int nupper = 0; + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); # ifdef CUDA // Copy solvent atom coords to array unsigned int idx = 0; // Index into V_atom_coords_ @@ -223,7 +225,7 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { Action_Closest_NoCenter( &V_atom_coords_[0], &V_distances_[0], &soluteCoords_[0], 9999999999999.0, NsolventMolecules_, NAtoms_, soluteMask_.Nselected(), - image_.ImageType(), + imageOpt_.ImagingType(), frm.Frm().BoxCrd().XyzPtr(), frm.Frm().BoxCrd().UnitCell().Dptr(), frm.Frm().BoxCrd().FracCell().Dptr() ); @@ -248,7 +250,7 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { # endif int* status = 0; - if (image_.ImageType() == NONORTHO) { + if (imageOpt_.ImagingType() == ImageOption::NONORTHO) { // ----- NON-ORTHORHOMBIC IMAGING ------------ // Wrap all solute atoms back into primary cell, save coords. Image::WrapToCell0( soluteCoords_, frm.Frm(), soluteMask_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); @@ -343,7 +345,7 @@ Action::RetType Action_Watershell::DoAction(int frameNum, ActionFrame& frm) { // Residue is not yet marked as 1st shell, calc distance Vec3 Ucoord( soluteCoords_[idx], soluteCoords_[idx+1], soluteCoords_[idx+2] ); double dist2; - if (image_.ImageType() == ORTHO) + if (imageOpt_.ImagingType() == ImageOption::ORTHO) dist2 = DIST2_ImageOrtho( Vcoord, Ucoord, frm.Frm().BoxCrd() ); else dist2 = DIST2_NoImage( Vcoord, Ucoord ); diff --git a/src/Action_Watershell.h b/src/Action_Watershell.h index 08391d3324..796c6f7f7a 100644 --- a/src/Action_Watershell.h +++ b/src/Action_Watershell.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_WATERSHELL_H #define INC_ACTION_WATERSHELL_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" /// Calculate number of solvent residues in 1st/2nd solvation shell. class Action_Watershell : public Action { public: @@ -17,7 +17,7 @@ class Action_Watershell : public Action { typedef std::vector Iarray; typedef std::vector Darray; - ImagedAction image_; ///< Hold imaging routines. + ImageOption imageOpt_; ///< Used to determine if imaging should be performed. AtomMask soluteMask_; ///< Selected solute atoms. AtomMask solventMask_; ///< Selected solvent atoms. double lowerCutoff_; ///< Solvent below this is in the first shell. diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 7de4de2ca5..82c6e42170 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -16,7 +16,7 @@ Action_Center.o : Action_Center.cpp Action.h ActionState.h Action_Center.h ArgLi Action_Channel.o : Action_Channel.cpp Action.h ActionState.h Action_Channel.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CheckChirality.o : Action_CheckChirality.cpp Action.h ActionState.h Action_CheckChirality.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_CheckStructure.o : Action_CheckStructure.cpp Action.h ActionState.h Action_CheckStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_integer.h DataSet_string.h Dimension.h DispatchObject.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Closest.o : Action_Closest.cpp Action.h ActionState.h ActionTopWriter.h Action_Closest.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Closest.o : Action_Closest.cpp Action.h ActionState.h ActionTopWriter.h Action_Closest.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImageRoutines.h ImageTypes.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_ClusterDihedral.o : Action_ClusterDihedral.cpp Action.h ActionState.h Action_ClusterDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Contacts.o : Action_Contacts.cpp Action.h ActionState.h Action_Contacts.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CreateCrd.o : Action_CreateCrd.cpp Action.h ActionState.h Action_CreateCrd.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 45ac5a93134f00aa7f788548f59c90df71aad2b6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 14:51:08 -0500 Subject: [PATCH 188/285] Fix dependencies --- src/Action_Closest.cpp | 3 ++- src/Action_Watershell.cpp | 2 ++ src/cpptrajdepend | 2 +- 3 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/Action_Closest.cpp b/src/Action_Closest.cpp index b978a966e1..bb461ae260 100644 --- a/src/Action_Closest.cpp +++ b/src/Action_Closest.cpp @@ -7,12 +7,13 @@ #include "Action_Closest.h" #include "CpptrajStdio.h" #include "ImageRoutines.h" -#include "DistRoutines.h" #ifdef CUDA // CUDA kernel wrappers extern void Action_Closest_Center(const double*,double*,const double*,double,int,int,ImageOption::Type,const double*,const double*,const double*); extern void Action_Closest_NoCenter(const double*,double*,const double*,double,int,int,int,ImageOption::Type,const double*,const double*,const double*); +#else +#include "DistRoutines.h" #endif // CONSTRUCTOR diff --git a/src/Action_Watershell.cpp b/src/Action_Watershell.cpp index e4d531707a..ecd6525d40 100644 --- a/src/Action_Watershell.cpp +++ b/src/Action_Watershell.cpp @@ -11,6 +11,8 @@ # include "CharMask.h" // CUDA Kernel wrappers extern void Action_Closest_NoCenter(const double*,double*,const double*,double,int,int,int,ImageOption::Type,const double*,const double*,const double*); +#else +# include "DistRoutines.h" #endif // CONSTRUCTOR diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 82c6e42170..80728505dc 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -86,7 +86,7 @@ Action_Vector.o : Action_Vector.cpp Action.h ActionState.h Action_Vector.h ArgLi Action_VelocityAutoCorr.o : Action_VelocityAutoCorr.cpp Action.h ActionState.h Action_VelocityAutoCorr.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Volmap.o : Action_Volmap.cpp Action.h ActionState.h Action_Volmap.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SplineFxnTable.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Volume.o : Action_Volume.cpp Action.h ActionState.h Action_Volume.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Watershell.o : Action_Watershell.cpp Action.h ActionState.h Action_Watershell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Watershell.o : Action_Watershell.cpp Action.h ActionState.h Action_Watershell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImageRoutines.h ImageTypes.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_XtalSymm.o : Action_XtalSymm.cpp Action.h ActionState.h Action_XtalSymm.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SpaceGroup.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h AnalysisList.o : AnalysisList.cpp ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Analysis_AmdBias.o : Analysis_AmdBias.cpp ActionState.h Analysis.h AnalysisState.h Analysis_AmdBias.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 38a660b8bf81e5952f698db305a28eadb502d3c1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 15:07:20 -0500 Subject: [PATCH 189/285] ImagedAction not needed for density --- src/Action_Density.cpp | 4 +--- src/Action_Density.h | 2 -- src/cpptrajdepend | 2 +- 3 files changed, 2 insertions(+), 6 deletions(-) diff --git a/src/Action_Density.cpp b/src/Action_Density.cpp index d15426e65f..cfcdab1e4f 100644 --- a/src/Action_Density.cpp +++ b/src/Action_Density.cpp @@ -137,7 +137,6 @@ Action::RetType Action_Density::Init(ArgList& actionArgs, ActionInit& init, int density_ = init.DSL().AddSet(DataSet::DOUBLE, dsname, "DENSITY"); if (density_ == 0) return Action::ERR; if (outfile != 0) outfile->AddDataSet( density_ ); - image_.InitImaging( true ); // Hijack delta for storing sum of masses delta_ = 0.0; } else { @@ -224,8 +223,7 @@ Action::RetType Action_Density::HistSetup(ActionSetup& setup) { // Action_Density::DensitySetup() Action::RetType Action_Density::DensitySetup(ActionSetup& setup) { // Total system density setup - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (!image_.ImagingEnabled()) { + if ( !setup.CoordInfo().TrajBox().HasBox() ) { mprintf("Warning: No unit cell information, total density cannot be calculated for '%s'\n", setup.Top().c_str()); return Action::SKIP; diff --git a/src/Action_Density.h b/src/Action_Density.h index 5f8deaf6fd..d92b70b625 100644 --- a/src/Action_Density.h +++ b/src/Action_Density.h @@ -8,7 +8,6 @@ #include "Action.h" #include "OnlineVarT.h" -#include "ImagedAction.h" #define ROUTINE_VERSION_STRING "1.0.3" // 1.0.3 - DRR Add 'restrict' @@ -78,7 +77,6 @@ class Action_Density : public Action { PropArray properties_; ///< Hold properties for each mask. DataSet* density_; ///< Hold total system density (if not binning) - ImagedAction image_; ///< Used to calculate system volume for total density. RestrictType restrictType_; ///< Used to restrict calculation to a certain shape. double cutVal_; ///< Cutoff to use if shape restriction in use. # ifdef MPI diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 80728505dc..e1b9fab1b8 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -23,7 +23,7 @@ Action_CreateCrd.o : Action_CreateCrd.cpp Action.h ActionState.h Action_CreateCr Action_CreateReservoir.o : Action_CreateReservoir.cpp Action.h ActionState.h Action_CreateReservoir.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DNAionTracker.o : Action_DNAionTracker.cpp Action.h ActionState.h Action_DNAionTracker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DSSP.o : Action_DSSP.cpp Action.h ActionState.h Action_DSSP.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Density.o : Action_Density.cpp Action.h ActionState.h Action_Density.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Density.o : Action_Density.cpp Action.h ActionState.h Action_Density.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Diffusion.o : Action_Diffusion.cpp Action.h ActionState.h Action_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Dihedral.o : Action_Dihedral.cpp Action.h ActionState.h Action_Dihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_DihedralRMS.o : Action_DihedralRMS.cpp Action.h ActionState.h Action_DihedralRMS.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h From 4e34e4b106c2a97cd41f42d5b17b3eea80dcd9a5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 15:11:55 -0500 Subject: [PATCH 190/285] Use ImageOption --- src/Action_Diffusion.cpp | 15 ++++++++------- src/Action_Diffusion.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 11 insertions(+), 10 deletions(-) diff --git a/src/Action_Diffusion.cpp b/src/Action_Diffusion.cpp index 632fcf9c53..d176d41eae 100644 --- a/src/Action_Diffusion.cpp +++ b/src/Action_Diffusion.cpp @@ -53,7 +53,7 @@ Action::RetType Action_Diffusion::Init(ArgList& actionArgs, ActionInit& init, in trajComm_ = init.TrajComm(); # endif debug_ = debugIn; - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); // Determine if this is old syntax or new. if (actionArgs.Nargs() > 2 && actionArgs.ArgIsMask(1) && validDouble(actionArgs[2])) { @@ -174,7 +174,7 @@ Action::RetType Action_Diffusion::Init(ArgList& actionArgs, ActionInit& init, in else mprintf("\tOnly average diffusion will be calculated.\n"); mprintf("\tData set base name: %s\n", avg_x_->Meta().Name().c_str()); - if (image_.UseImage()) + if (imageOpt_.UseImage()) mprintf("\tCorrections for imaging enabled.\n"); else mprintf("\tCorrections for imaging disabled.\n"); @@ -221,8 +221,8 @@ Action::RetType Action_Diffusion::Setup(ActionSetup& setup) { } // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (image_.ImagingEnabled()) { + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) { mprintf("\tImaging enabled.\n"); # ifdef MPI if (trajComm_.Size() > 1) { @@ -320,7 +320,8 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { } } // Diffusion calculation - if (image_.ImageType() != NOIMAGE) { + if (imageOpt_.ImagingEnabled()) { + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); boxcenter_ = frm.Frm().BoxCrd().Center(); } // For averaging over selected atoms @@ -335,7 +336,7 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { const double* iXYZ = initial_.XYZ(*at); // Calculate distance from initial position. double delx, dely, delz; - if ( image_.ImageType() == ORTHO ) { + if ( imageOpt_.ImagingType() == ImageOption::ORTHO ) { // Orthorhombic imaging // Calculate distance to previous frames coordinates. delx = XYZ[0] - previous_[idx ]; @@ -355,7 +356,7 @@ Action::RetType Action_Diffusion::DoAction(int frameNum, ActionFrame& frm) { delx = XYZ[0] + delta_[idx ] - iXYZ[0]; dely = XYZ[1] + delta_[idx+1] - iXYZ[1]; delz = XYZ[2] + delta_[idx+2] - iXYZ[2]; - } else if ( image_.ImageType() == NONORTHO ) { + } else if ( imageOpt_.ImagingType() == ImageOption::NONORTHO ) { // Non-orthorhombic imaging // Calculate distance to previous frames coordinates. delx = XYZ[0] - previous_[idx ]; diff --git a/src/Action_Diffusion.h b/src/Action_Diffusion.h index a082a87e09..fd95ec7106 100644 --- a/src/Action_Diffusion.h +++ b/src/Action_Diffusion.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_DIFFUSION_H #define INC_ACTION_DIFFUSION_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" class Action_Diffusion : public Action { public: Action_Diffusion(); @@ -20,7 +20,7 @@ class Action_Diffusion : public Action { void CalcDiffForSet(unsigned int&, Dlist const&, int, std::string const&) const; void CalcDiffusionConst(unsigned int&, DataSet*, int, std::string const&) const; - ImagedAction image_; ///< Imaging routines + ImageOption imageOpt_; ///< Used to determine if imaging should be used. Frame initial_; ///< Initial frame (all atoms) Darray previous_; ///< Previous coordinates (selected atoms) DataSet* avg_x_; ///< Hold average diffusion in X direction each frame diff --git a/src/cpptrajdepend b/src/cpptrajdepend index e1b9fab1b8..028dd5b305 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -24,7 +24,7 @@ Action_CreateReservoir.o : Action_CreateReservoir.cpp Action.h ActionState.h Act Action_DNAionTracker.o : Action_DNAionTracker.cpp Action.h ActionState.h Action_DNAionTracker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DSSP.o : Action_DSSP.cpp Action.h ActionState.h Action_DSSP.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Density.o : Action_Density.cpp Action.h ActionState.h Action_Density.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Diffusion.o : Action_Diffusion.cpp Action.h ActionState.h Action_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Diffusion.o : Action_Diffusion.cpp Action.h ActionState.h Action_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Dihedral.o : Action_Dihedral.cpp Action.h ActionState.h Action_Dihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_DihedralRMS.o : Action_DihedralRMS.cpp Action.h ActionState.h Action_DihedralRMS.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Dipole.o : Action_Dipole.cpp Action.h ActionState.h Action_Dipole.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 46f7fa2456594a6d52468063eee9a7e592239598 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 15:18:48 -0500 Subject: [PATCH 191/285] Use ImageOption --- src/Action_DNAionTracker.cpp | 21 +++++++++------------ src/Action_DNAionTracker.h | 5 +++-- src/cpptrajdepend | 2 +- 3 files changed, 13 insertions(+), 15 deletions(-) diff --git a/src/Action_DNAionTracker.cpp b/src/Action_DNAionTracker.cpp index 93a49b8f1e..c196fdc1a6 100644 --- a/src/Action_DNAionTracker.cpp +++ b/src/Action_DNAionTracker.cpp @@ -2,6 +2,7 @@ #include // sqrt #include "Action_DNAionTracker.h" #include "CpptrajStdio.h" +#include "DistRoutines.h" // CONSTRUCTOR Action_DNAionTracker::Action_DNAionTracker() : @@ -24,7 +25,7 @@ Action::RetType Action_DNAionTracker::Init(ArgList& actionArgs, ActionInit& init // Get keywords DataFile* outfile = init.DFL().AddDataFile(actionArgs.GetStringKey("out"), actionArgs); poffset_ = actionArgs.getKeyDouble("poffset", 5.0); - InitImaging( !actionArgs.hasKey("noimage") ); + imageOpt_.InitImaging( !actionArgs.hasKey("noimage") ); if (actionArgs.hasKey("shortest")) bintype_ = SHORTEST; else if (actionArgs.hasKey("counttopcone")) @@ -70,7 +71,7 @@ Action::RetType Action_DNAionTracker::Init(ArgList& actionArgs, ActionInit& init } mprintf(" saved to array named %s\n", distance_->legend()); mprintf(" Perpendicular offset for cone is %5.2f angstroms\n", poffset_); - if (!UseImage()) + if (!imageOpt_.UseImage()) mprintf(" Imaging has been disabled\n"); mprintf("\tPhosphate1 Mask [%s]\n", p1_.MaskString()); mprintf("\tPhosphate2 Mask [%s]\n", p2_.MaskString()); @@ -104,7 +105,7 @@ Action::RetType Action_DNAionTracker::Setup(ActionSetup& setup) { mprinterr("Error: dnaiontracker: No atoms in mask4\n"); return Action::ERR; } - SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); mprintf("\tPhosphate1 Mask [%s] %i atoms.\n", p1_.MaskString(), p1_.Nselected()); mprintf("\tPhosphate2 Mask [%s] %i atoms.\n", p2_.MaskString(), p2_.Nselected()); mprintf("\t Base Mask [%s] %i atoms.\n", base_.MaskString(), base_.Nselected()); @@ -129,15 +130,14 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { } // Calculate P -- P distance and centroid - double d_pp = DIST2(P1.Dptr(), P2.Dptr(), ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + double d_pp = DIST2(imageOpt_.ImagingEnabled(), P1, P2, frm.Frm().BoxCrd()); Vec3 pp_centroid = (P1 + P2) / 2.0; // Cutoff^2 double d_cut = d_pp*0.25 + (poffset_*poffset_); // TODO: precalc offset^2 // Calculate P -- base centroid to median point - double d_pbase = DIST2(pp_centroid.Dptr(), BASE.Dptr(), ImageType(), frm.Frm().BoxCrd(), - frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + double d_pbase = DIST2(imageOpt_.ImagingEnabled(), pp_centroid, BASE, frm.Frm().BoxCrd()); //double d_min = DBL_MAX; if (bintype_ == SHORTEST) @@ -148,12 +148,9 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { for (AtomMask::const_iterator ion = ions_.begin(); ion != ions_.end(); ++ion) { const double* ionxyz = frm.Frm().XYZ(*ion); - double d_p1ion = DIST2(P1.Dptr(), ionxyz, ImageType(), frm.Frm().BoxCrd(), - frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); - double d_p2ion = DIST2(P2.Dptr(), ionxyz, ImageType(), frm.Frm().BoxCrd(), - frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); - double d_baseion = DIST2(BASE.Dptr(), ionxyz, ImageType(), frm.Frm().BoxCrd(), - frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + double d_p1ion = DIST2(imageOpt_.ImagingEnabled(), P1, ionxyz, frm.Frm().BoxCrd()); + double d_p2ion = DIST2(imageOpt_.ImagingEnabled(), P2, ionxyz, frm.Frm().BoxCrd()); + double d_baseion = DIST2(imageOpt_.ImagingEnabled(), BASE, ionxyz, frm.Frm().BoxCrd()); //mprintf("DEBUG: ion atom %i to P1 is %f\n", *ion+1, sqrt(d_p1ion)); //mprintf("DEBUG: ion atom %i to P2 is %f\n", *ion+1, sqrt(d_p2ion)); //mprintf("DEBUG: ion atom %i to base is %f\n", *ion+1, sqrt(d_baseion)); diff --git a/src/Action_DNAionTracker.h b/src/Action_DNAionTracker.h index a63d183fce..9f358acb3e 100644 --- a/src/Action_DNAionTracker.h +++ b/src/Action_DNAionTracker.h @@ -1,8 +1,8 @@ #ifndef INC_ACTION_DNAIONTRACKER_H #define INC_ACTION_DNAIONTRACKER_H #include "Action.h" -#include "ImagedAction.h" -class Action_DNAionTracker : public Action, ImagedAction { +#include "ImageOption.h" +class Action_DNAionTracker : public Action { public: Action_DNAionTracker(); DispatchObject* Alloc() const { return (DispatchObject*)new Action_DNAionTracker(); } @@ -18,6 +18,7 @@ class Action_DNAionTracker : public Action, ImagedAction { BINTYPE bintype_; // iarg3 double poffset_; // darg2 bool useMass_; + ImageOption imageOpt_; AtomMask p1_; AtomMask p2_; AtomMask base_; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 028dd5b305..ed1e4639ee 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -21,7 +21,7 @@ Action_ClusterDihedral.o : Action_ClusterDihedral.cpp Action.h ActionState.h Act Action_Contacts.o : Action_Contacts.cpp Action.h ActionState.h Action_Contacts.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CreateCrd.o : Action_CreateCrd.cpp Action.h ActionState.h Action_CreateCrd.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CreateReservoir.o : Action_CreateReservoir.cpp Action.h ActionState.h Action_CreateReservoir.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_DNAionTracker.o : Action_DNAionTracker.cpp Action.h ActionState.h Action_DNAionTracker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_DNAionTracker.o : Action_DNAionTracker.cpp Action.h ActionState.h Action_DNAionTracker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DSSP.o : Action_DSSP.cpp Action.h ActionState.h Action_DSSP.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Density.o : Action_Density.cpp Action.h ActionState.h Action_Density.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Diffusion.o : Action_Diffusion.cpp Action.h ActionState.h Action_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 35e86da0774947bd152c943834f55e2887cb86cf Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 15:20:37 -0500 Subject: [PATCH 192/285] ImagedAction not needed --- src/Action_Volume.cpp | 4 +--- src/Action_Volume.h | 2 -- src/cpptrajdepend | 2 +- 3 files changed, 2 insertions(+), 6 deletions(-) diff --git a/src/Action_Volume.cpp b/src/Action_Volume.cpp index e1686f51e5..6cc0b25f5d 100644 --- a/src/Action_Volume.cpp +++ b/src/Action_Volume.cpp @@ -15,7 +15,6 @@ void Action_Volume::Help() const { // Action_Volume::Init() Action::RetType Action_Volume::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { - image_.InitImaging( true ); // Get keywords DataFile* outfile = init.DFL().AddDataFile( actionArgs.GetStringKey("out"), actionArgs ); // Dataset @@ -33,8 +32,7 @@ Action::RetType Action_Volume::Init(ArgList& actionArgs, ActionInit& init, int d // Action_Volume::Setup() Action::RetType Action_Volume::Setup(ActionSetup& setup) { - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (!image_.ImagingEnabled()) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: No unit cell information, volume cannot be calculated for '%s'\n", setup.Top().c_str()); return Action::SKIP; diff --git a/src/Action_Volume.h b/src/Action_Volume.h index b0e50569bc..dace0eb614 100644 --- a/src/Action_Volume.h +++ b/src/Action_Volume.h @@ -1,7 +1,6 @@ #ifndef INC_ACTION_VOLUME_H #define INC_ACTION_VOLUME_H #include "Action.h" -#include "ImagedAction.h" /// Calculate unit cell volume. class Action_Volume: public Action { public: @@ -14,7 +13,6 @@ class Action_Volume: public Action { Action::RetType DoAction(int, ActionFrame&); void Print(); - ImagedAction image_; DataSet *vol_; }; #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index ed1e4639ee..3c313cc128 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -85,7 +85,7 @@ Action_Unwrap.o : Action_Unwrap.cpp Action.h ActionState.h Action_Unwrap.h ArgLi Action_Vector.o : Action_Vector.cpp Action.h ActionState.h Action_Vector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_VelocityAutoCorr.o : Action_VelocityAutoCorr.cpp Action.h ActionState.h Action_VelocityAutoCorr.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Volmap.o : Action_Volmap.cpp Action.h ActionState.h Action_Volmap.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SplineFxnTable.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Volume.o : Action_Volume.cpp Action.h ActionState.h Action_Volume.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Volume.o : Action_Volume.cpp Action.h ActionState.h Action_Volume.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Watershell.o : Action_Watershell.cpp Action.h ActionState.h Action_Watershell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImageRoutines.h ImageTypes.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_XtalSymm.o : Action_XtalSymm.cpp Action.h ActionState.h Action_XtalSymm.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SpaceGroup.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h AnalysisList.o : AnalysisList.cpp ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From a26e5c8aa2be2ca86a56691b56d423f9d4b9aeb1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 15:26:14 -0500 Subject: [PATCH 193/285] Use ImageOption --- src/Action_FixImagedBonds.cpp | 13 ++++++++++--- src/Action_FixImagedBonds.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 13 insertions(+), 6 deletions(-) diff --git a/src/Action_FixImagedBonds.cpp b/src/Action_FixImagedBonds.cpp index b30f985bb8..adfa67396a 100644 --- a/src/Action_FixImagedBonds.cpp +++ b/src/Action_FixImagedBonds.cpp @@ -13,7 +13,7 @@ void Action_FixImagedBonds::Help() const { Action::RetType Action_FixImagedBonds::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { // Always image - image_.InitImaging( true ); + imageOpt_.InitImaging( true ); if (mask_.SetMaskString( actionArgs.GetMaskNext() )) return Action::ERR; mprintf(" FIXIMAGEDBONDS: Checking all bonds selected by mask '%s'\n", mask_.MaskString()); @@ -50,7 +50,12 @@ Action::RetType Action_FixImagedBonds::Setup(ActionSetup& setup) Natoms_ = (unsigned int)lastSelected + 1; mprintf("\tFirst selected atom %i, last selected atom %u\n", firstSelected_+1, Natoms_); // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + // sanity check + if (!imageOpt_.ImagingEnabled()) { + mprinterr("Internal Error: Box info present but imaging could not be set up.\n"); + return Action::ERR; + } CurrentParm_ = setup.TopAddress(); @@ -62,7 +67,9 @@ Action::RetType Action_FixImagedBonds::Setup(ActionSetup& setup) // Action_FixImagedBonds::DoAction() Action::RetType Action_FixImagedBonds::DoAction(int frameNum, ActionFrame& frm) { + // NOTE: Imaging should always be enabled Box const& box = frm.Frm().BoxCrd(); + imageOpt_.SetImageType( box.Is_X_Aligned_Ortho() ); boxCenter_ = box.Center(); // Starting with the first atom, check every atom bonded to that atom // pseudo-recursively. Ensure that no bond length is longer than half @@ -102,7 +109,7 @@ Action::RetType Action_FixImagedBonds::DoAction(int frameNum, ActionFrame& frm) Vec3 bondXYZ( frm.Frm().XYZ( *batom ) ); Vec3 delta = bondXYZ - currXYZ; Vec3 boxTrans(0.0); - if ( image_.ImageType() == ORTHO ) { + if ( imageOpt_.ImagingType() == ImageOption::ORTHO ) { // ----- Orthorhombic imaging ------------ // If the distance between current and bonded atom is more than half the box, // adjust the position of the bonded atom. diff --git a/src/Action_FixImagedBonds.h b/src/Action_FixImagedBonds.h index 7535fe1623..89df01eb91 100644 --- a/src/Action_FixImagedBonds.h +++ b/src/Action_FixImagedBonds.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_FIXIMAGEDBONDS_H #define INC_ACTION_FIXIMAGEDBONDS_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "CharMask.h" /// Fix bonds which have been distorted by e.g. by atom imaging. class Action_FixImagedBonds : public Action { @@ -15,7 +15,7 @@ class Action_FixImagedBonds : public Action { Action::RetType DoAction(int, ActionFrame&); void Print() {} - ImagedAction image_ ; ///< Imaging routines + ImageOption imageOpt_; ///< Used to determine if imaging should be used CharMask mask_; Vec3 boxCenter_; ///< Box center for current frame Topology* CurrentParm_; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 3c313cc128..40a4a28f50 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -34,7 +34,7 @@ Action_Energy.o : Action_Energy.cpp Action.h ActionState.h Action_Energy.h ArgLi Action_Esander.o : Action_Esander.cpp Action.h ActionState.h Action_Esander.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h Energy_Sander.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_FilterByData.o : Action_FilterByData.cpp Action.h ActionState.h Action_FilterByData.h ArgList.h Array1D.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_FixAtomOrder.o : Action_FixAtomOrder.cpp Action.h ActionState.h ActionTopWriter.h Action_FixAtomOrder.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomTopType.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_FixImagedBonds.o : Action_FixImagedBonds.cpp Action.h ActionState.h Action_FixImagedBonds.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_FixImagedBonds.o : Action_FixImagedBonds.cpp Action.h ActionState.h Action_FixImagedBonds.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_GIST.o : Action_GIST.cpp Action.h ActionState.h Action_GIST.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh Action_Grid.o : Action_Grid.cpp Action.h ActionState.h Action_Grid.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskArray.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_GridFreeEnergy.o : Action_GridFreeEnergy.cpp Action.h ActionState.h Action_GridFreeEnergy.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From d3c3bc78e9d2f4a68514d8921eeb74cc09033d47 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Jan 2021 15:43:39 -0500 Subject: [PATCH 194/285] Use ImageOption. Create new DIST2 routine that avoids having to call Box::Is_X_Aligned_Ortho multiple times. --- src/Action_HydrogenBond.cpp | 40 ++++++++++++++++++++++++++----------- src/Action_HydrogenBond.h | 4 ++-- src/DistRoutines.cpp | 11 ++++++++++ src/DistRoutines.h | 2 ++ src/cpptrajdepend | 2 +- 5 files changed, 44 insertions(+), 15 deletions(-) diff --git a/src/Action_HydrogenBond.cpp b/src/Action_HydrogenBond.cpp index 8ca6d0adbb..524ef866be 100644 --- a/src/Action_HydrogenBond.cpp +++ b/src/Action_HydrogenBond.cpp @@ -5,6 +5,7 @@ #include "Constants.h" #include "TorsionRoutines.h" #include "StringRoutines.h" // ByteString +#include "DistRoutines.h" #ifdef _OPENMP # include #endif @@ -70,7 +71,7 @@ Action::RetType Action_HydrogenBond::Init(ArgList& actionArgs, ActionInit& init, # endif debug_ = debugIn; // Get keywords - Image_.InitImaging( (actionArgs.hasKey("image")) ); + imageOpt_.InitImaging( (actionArgs.hasKey("image")) ); DataFile* DF = init.DFL().AddDataFile( actionArgs.GetStringKey("out"), actionArgs ); series_ = actionArgs.hasKey("series"); if (series_) { @@ -212,7 +213,7 @@ Action::RetType Action_HydrogenBond::Init(ArgList& actionArgs, ActionInit& init, if (UVseriesout_ != 0) mprintf("\tWriting solute-solvent time series to %s\n", UVseriesout_->DataFilename().full()); } - if (Image_.UseImage()) + if (imageOpt_.UseImage()) mprintf("\tImaging enabled.\n"); masterDSL_ = init.DslPtr(); @@ -230,7 +231,7 @@ inline bool IsFON(Atom const& atm) { // Action_HydrogenBond::Setup() Action::RetType Action_HydrogenBond::Setup(ActionSetup& setup) { CurrentParm_ = setup.TopAddress(); - Image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); // Set up generic mask if (!hasDonorMask_ || !hasAcceptorMask_) { @@ -540,7 +541,7 @@ Action::RetType Action_HydrogenBond::Setup(ActionSetup& setup) { // Action_HydrogenBond::Angle() double Action_HydrogenBond::Angle(const double* XA, const double* XH, const double* XD, Box const& boxIn) const { - if (Image_.ImageType() == NOIMAGE) + if (imageOpt_.ImagingType() == ImageOption::NO_IMAGE) return (CalcAngle(XA, XH, XD)); else { double angle; @@ -715,7 +716,8 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { # ifdef TIMER t_action_.Start(); # endif - + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); // Loop over all solute donor sites # ifdef TIMER t_uu_.Start(); @@ -744,7 +746,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { Site const& Site1 = Both_[sidx1]; if (mol0 != (*CurrentParm_)[Site1.Idx()].MolNum()) { const double* XYZ1 = frm.Frm().XYZ( Site1.Idx() ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) { // Site 0 donor, Site 1 acceptor @@ -759,7 +763,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { { if (mol0 != (*CurrentParm_)[*a_atom].MolNum()) { const double* XYZ1 = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) CalcSiteHbonds(frameNum, dist2, Site0, XYZ0, *a_atom, XYZ1, frm.Frm(), numHB); } @@ -786,7 +792,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { { Site const& Site1 = Both_[sidx1]; const double* XYZ1 = frm.Frm().XYZ( Site1.Idx() ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) { // Site 0 donor, Site 1 acceptor @@ -799,7 +807,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (Iarray::const_iterator a_atom = Acceptor_.begin(); a_atom != Acceptor_.end(); ++a_atom) { const double* XYZ1 = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( XYZ0, XYZ1, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) CalcSiteHbonds(frameNum, dist2, Site0, XYZ0, *a_atom, XYZ1, frm.Frm(), numHB); } @@ -847,7 +857,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int sidx = 0; sidx < bothEnd_; sidx++) { const double* UXYZ = frm.Frm().XYZ( Both_[sidx].Idx() ); - double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + VXYZ, UXYZ, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) { // Solvent site donor, solute site acceptor @@ -860,7 +872,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int sidx = bothEnd_; sidx < Both_.size(); sidx++) { const double* UXYZ = frm.Frm().XYZ( Both_[sidx].Idx() ); - double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + VXYZ, UXYZ, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) // Solvent site acceptor, solute site donor CalcSolvHbonds(frameNum, dist2, Both_[sidx], UXYZ, Vsite.Idx(), VXYZ, frm.Frm(), numHB, true); @@ -869,7 +883,9 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (Iarray::const_iterator a_atom = Acceptor_.begin(); a_atom != Acceptor_.end(); ++a_atom) { const double* UXYZ = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( VXYZ, UXYZ, Image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); + double dist2 = DIST2( imageOpt_.ImagingEnabled(), + imageOpt_.ImagingType() == ImageOption::ORTHO, + VXYZ, UXYZ, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) // Solvent site donor, solute site acceptor CalcSolvHbonds(frameNum, dist2, Vsite, VXYZ, *a_atom, UXYZ, frm.Frm(), numHB, false); diff --git a/src/Action_HydrogenBond.h b/src/Action_HydrogenBond.h index 600bfe42f1..5fc105764d 100644 --- a/src/Action_HydrogenBond.h +++ b/src/Action_HydrogenBond.h @@ -2,7 +2,7 @@ #define INC_ACTION_HYDROGENBOND_H #include #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "DataSet_integer.h" #ifdef TIMER # include "Timer.h" @@ -76,7 +76,7 @@ class Action_HydrogenBond : public Action { AtomMask SolventDonorMask_; AtomMask SolventAcceptorMask_; AtomMask Mask_; - ImagedAction Image_; ///< Hold imaging info. + ImageOption imageOpt_; ///< Used to determine if imaging should be performed # ifdef TIMER Timer t_action_; Timer t_uu_; diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 8bff728be7..93775cac42 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -399,3 +399,14 @@ double DIST(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box) dist2 = DIST2_NoImage(a1, a2); return sqrt(dist2); } + +/** \return Distance squared using either minimum-image convention or no imaging. */ +double DIST2(bool imagingEnabled, bool is_ortho, Vec3 const& a1, Vec3 const& a2, Box const& box) { + if (imagingEnabled) { + if (is_ortho) + return DIST2_ImageOrtho(a1, a2, box); + else + return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); + } else + return DIST2_NoImage(a1, a2); +} diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 67320af751..4296ca3d55 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -30,4 +30,6 @@ double DIST2(const double*, const double*, ImagingType, Box const&, // TODO depr double DIST2(bool, Vec3 const&, Vec3 const&, Box const&); /// \return Distance using minimum-image convention or no imaging. double DIST(bool, Vec3 const&, Vec3 const&, Box const&); +/// \return Distance squared using minimum-image convention or no imaging. +double DIST2(bool, bool, Vec3 const&, Vec3 const&, Box const&); #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 40a4a28f50..f0a41d66e0 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -38,7 +38,7 @@ Action_FixImagedBonds.o : Action_FixImagedBonds.cpp Action.h ActionState.h Actio Action_GIST.o : Action_GIST.cpp Action.h ActionState.h Action_GIST.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh Action_Grid.o : Action_Grid.cpp Action.h ActionState.h Action_Grid.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskArray.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_GridFreeEnergy.o : Action_GridFreeEnergy.cpp Action.h ActionState.h Action_GridFreeEnergy.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridAction.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_HydrogenBond.o : Action_HydrogenBond.cpp Action.h ActionState.h Action_HydrogenBond.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h +Action_HydrogenBond.o : Action_HydrogenBond.cpp Action.h ActionState.h Action_HydrogenBond.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Image.o : Action_Image.cpp Action.h ActionState.h Action_Image.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h Image_List.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_InfraredSpectrum.o : Action_InfraredSpectrum.cpp Action.h ActionState.h Action_InfraredSpectrum.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Jcoupling.o : Action_Jcoupling.cpp Action.h ActionState.h Action_Jcoupling.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h From 0b3debb4f3491a7556c90623fd50e42ebac73ff2 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 08:39:07 -0500 Subject: [PATCH 195/285] Add version of DIST2 that takes ImageOption::Type --- src/DistRoutines.cpp | 10 ++++++-- src/DistRoutines.h | 3 ++- src/cpptrajdepend | 60 ++++++++++++++++++++++---------------------- 3 files changed, 40 insertions(+), 33 deletions(-) diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 93775cac42..5c1bd0a9a4 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -401,12 +401,18 @@ double DIST(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box) } /** \return Distance squared using either minimum-image convention or no imaging. */ -double DIST2(bool imagingEnabled, bool is_ortho, Vec3 const& a1, Vec3 const& a2, Box const& box) { - if (imagingEnabled) { +double DIST2(ImageOption::Type itype, const double* a1, const double* a2, Box const& box) { +/* if (imagingEnabled) { if (is_ortho) return DIST2_ImageOrtho(a1, a2, box); else return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); } else + return DIST2_NoImage(a1, a2);*/ + if (itype == ImageOption::NO_IMAGE) return DIST2_NoImage(a1, a2); + else if (itype == ImageOption::ORTHO) + return DIST2_ImageOrtho(a1, a2, box); + else // NONORTHO + return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); } diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 4296ca3d55..2fcacdf7a1 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -3,6 +3,7 @@ class Vec3; class Matrix_3x3; class Box; +#include "ImageOption.h" /*! \file DistRoutines.h \brief A collection of routines used to calculate distance. */ @@ -31,5 +32,5 @@ double DIST2(bool, Vec3 const&, Vec3 const&, Box const&); /// \return Distance using minimum-image convention or no imaging. double DIST(bool, Vec3 const&, Vec3 const&, Box const&); /// \return Distance squared using minimum-image convention or no imaging. -double DIST2(bool, bool, Vec3 const&, Vec3 const&, Box const&); +double DIST2(ImageOption::Type, const double*, const double*, Box const&); #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index f0a41d66e0..547562150d 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -8,7 +8,7 @@ Action_AreaPerMol.o : Action_AreaPerMol.cpp Action.h ActionState.h Action_AreaPe Action_AtomMap.o : Action_AtomMap.cpp Action.h ActionState.h Action_AtomMap.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h StructureMapper.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_AtomicCorr.o : Action_AtomicCorr.cpp Action.h ActionState.h Action_AtomicCorr.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_AtomicFluct.o : Action_AtomicFluct.cpp Action.h ActionFrameCounter.h ActionState.h Action_AtomicFluct.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_AutoImage.o : Action_AutoImage.cpp Action.h ActionState.h Action_AutoImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h Image_List.h Image_List_Unit.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_AutoImage.o : Action_AutoImage.cpp Action.h ActionState.h Action_AutoImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImageRoutines.h ImageTypes.h Image_List.h Image_List_Unit.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Average.o : Action_Average.cpp Action.h ActionFrameCounter.h ActionState.h Action_Average.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Bounds.o : Action_Bounds.cpp Action.h ActionState.h Action_Bounds.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Box.o : Action_Box.cpp Action.h ActionState.h Action_Box.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BoxArgs.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -18,11 +18,11 @@ Action_CheckChirality.o : Action_CheckChirality.cpp Action.h ActionState.h Actio Action_CheckStructure.o : Action_CheckStructure.cpp Action.h ActionState.h Action_CheckStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_integer.h DataSet_string.h Dimension.h DispatchObject.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Closest.o : Action_Closest.cpp Action.h ActionState.h ActionTopWriter.h Action_Closest.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImageRoutines.h ImageTypes.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_ClusterDihedral.o : Action_ClusterDihedral.cpp Action.h ActionState.h Action_ClusterDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_integer.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h -Action_Contacts.o : Action_Contacts.cpp Action.h ActionState.h Action_Contacts.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Contacts.o : Action_Contacts.cpp Action.h ActionState.h Action_Contacts.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CreateCrd.o : Action_CreateCrd.cpp Action.h ActionState.h Action_CreateCrd.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_CreateReservoir.o : Action_CreateReservoir.cpp Action.h ActionState.h Action_CreateReservoir.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_DNAionTracker.o : Action_DNAionTracker.cpp Action.h ActionState.h Action_DNAionTracker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_DSSP.o : Action_DSSP.cpp Action.h ActionState.h Action_DSSP.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_DSSP.o : Action_DSSP.cpp Action.h ActionState.h Action_DSSP.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Density.o : Action_Density.cpp Action.h ActionState.h Action_Density.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Diffusion.o : Action_Diffusion.cpp Action.h ActionState.h Action_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Dihedral.o : Action_Dihedral.cpp Action.h ActionState.h Action_Dihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h @@ -43,46 +43,46 @@ Action_Image.o : Action_Image.cpp Action.h ActionState.h Action_Image.h ArgList. Action_InfraredSpectrum.o : Action_InfraredSpectrum.cpp Action.h ActionState.h Action_InfraredSpectrum.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Jcoupling.o : Action_Jcoupling.cpp Action.h ActionState.h Action_Jcoupling.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_LESsplit.o : Action_LESsplit.cpp Action.h ActionFrameCounter.h ActionState.h Action_LESsplit.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Action_LIE.o : Action_LIE.cpp Action.h ActionState.h Action_LIE.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_LIE.o : Action_LIE.cpp Action.h ActionState.h Action_LIE.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_LipidOrder.o : Action_LipidOrder.cpp Action.h ActionState.h Action_LipidOrder.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_MakeStructure.o : Action_MakeStructure.cpp Action.h ActionState.h Action_MakeStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Mask.o : Action_Mask.cpp Action.h ActionFrameCounter.h ActionState.h Action_Mask.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Action_Matrix.o : Action_Matrix.cpp Action.h ActionFrameCounter.h ActionState.h Action_Matrix.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Vector.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_MinImage.o : Action_MinImage.cpp Action.h ActionState.h Action_MinImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Matrix.o : Action_Matrix.cpp Action.h ActionFrameCounter.h ActionState.h Action_Matrix.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Vector.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_MinImage.o : Action_MinImage.cpp Action.h ActionState.h Action_MinImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Molsurf.o : Action_Molsurf.cpp Action.h ActionState.h Action_Molsurf.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h molsurf.h Action_MultiDihedral.o : Action_MultiDihedral.cpp Action.h ActionState.h Action_MultiDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_MultiVector.o : Action_MultiVector.cpp Action.h ActionState.h Action_MultiVector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_NAstruct.o : Action_NAstruct.cpp Action.h ActionState.h Action_NAstruct.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h -Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_NAstruct.o : Action_NAstruct.cpp Action.h ActionState.h Action_NAstruct.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h +Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Outtraj.o : Action_Outtraj.cpp Action.h ActionFrameCounter.h ActionState.h Action_Outtraj.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Action_PairDist.o : Action_PairDist.cpp Action.h ActionState.h Action_PairDist.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_PairDist.o : Action_PairDist.cpp Action.h ActionState.h Action_PairDist.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Pairwise.o : Action_Pairwise.cpp Action.h ActionFrameCounter.h ActionState.h Action_Pairwise.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h Dimension.h DispatchObject.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Principal.o : Action_Principal.cpp Action.h ActionState.h Action_Principal.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Projection.o : Action_Projection.cpp Action.h ActionFrameCounter.h ActionState.h Action_Projection.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Modes.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Pucker.o : Action_Pucker.cpp Action.h ActionState.h Action_Pucker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Radgyr.o : Action_Radgyr.cpp Action.h ActionState.h Action_Radgyr.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Radial.o : Action_Radial.cpp Action.h ActionState.h Action_Radial.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Radial.o : Action_Radial.cpp Action.h ActionState.h Action_Radial.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Remap.o : Action_Remap.cpp Action.h ActionState.h ActionTopWriter.h Action_Remap.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h ActionState.h ActionTopWriter.h Action_ReplicateCell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h ActionState.h ActionTopWriter.h Action_ReplicateCell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Rmsd.o : Action_Rmsd.cpp Action.h ActionState.h Action_Rmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Rotate.o : Action_Rotate.cpp Action.h ActionState.h Action_Rotate.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_RunningAvg.o : Action_RunningAvg.cpp Action.h ActionState.h Action_RunningAvg.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_STFC_Diffusion.o : Action_STFC_Diffusion.cpp Action.h ActionState.h Action_STFC_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_STFC_Diffusion.o : Action_STFC_Diffusion.cpp Action.h ActionState.h Action_STFC_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Scale.o : Action_Scale.cpp Action.h ActionState.h Action_Scale.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_SetVelocity.o : Action_SetVelocity.cpp Action.h ActionState.h Action_SetVelocity.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h Constraints.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Spam.o : Action_Spam.cpp Action.h ActionState.h Action_Spam.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector_Scalar.h DataSet_double.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h HistBin.h ImagedAction.h KDE.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Spam.o : Action_Spam.cpp Action.h ActionState.h Action_Spam.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector_Scalar.h DataSet_double.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h HistBin.h ImageOption.h ImagedAction.h KDE.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Strip.o : Action_Strip.cpp Action.h ActionState.h ActionTopWriter.h Action_Strip.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Surf.o : Action_Surf.cpp Action.h ActionState.h Action_Surf.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_SymmetricRmsd.o : Action_SymmetricRmsd.cpp Action.h ActionState.h Action_SymmetricRmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Surf.o : Action_Surf.cpp Action.h ActionState.h Action_Surf.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_SymmetricRmsd.o : Action_SymmetricRmsd.cpp Action.h ActionState.h Action_SymmetricRmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Hungarian.h ImageOption.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Temperature.o : Action_Temperature.cpp Action.h ActionState.h Action_Temperature.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h Constraints.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Time.o : Action_Time.cpp Action.h ActionState.h Action_Time.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Translate.o : Action_Translate.cpp Action.h ActionState.h Action_Translate.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Unstrip.o : Action_Unstrip.cpp Action.h ActionState.h Action_Unstrip.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Unwrap.o : Action_Unwrap.cpp Action.h ActionState.h Action_Unwrap.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageRoutines.h ImageTypes.h Image_List.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Vector.o : Action_Vector.cpp Action.h ActionState.h Action_Vector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Vector.o : Action_Vector.cpp Action.h ActionState.h Action_Vector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_VelocityAutoCorr.o : Action_VelocityAutoCorr.cpp Action.h ActionState.h Action_VelocityAutoCorr.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Volmap.o : Action_Volmap.cpp Action.h ActionState.h Action_Volmap.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridDbl.h DataSet_GridFlt.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h Grid.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SplineFxnTable.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Volume.o : Action_Volume.cpp Action.h ActionState.h Action_Volume.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -129,7 +129,7 @@ Analysis_Statistics.o : Analysis_Statistics.cpp ActionState.h Analysis.h Analysi Analysis_TI.o : Analysis_TI.cpp ActionState.h Analysis.h AnalysisState.h Analysis_TI.h ArgList.h Array1D.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Analysis_Timecorr.o : Analysis_Timecorr.cpp ActionState.h Analysis.h AnalysisState.h Analysis_Timecorr.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Analysis_VectorMath.o : Analysis_VectorMath.cpp ActionState.h Analysis.h AnalysisState.h Analysis_VectorMath.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Analysis_Wavelet.o : Analysis_Wavelet.cpp ActionFrameCounter.h ActionState.h Analysis.h AnalysisState.h Analysis_Wavelet.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ClusterMap.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h ProgressBar.h ProgressTimer.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Analysis_Wavelet.o : Analysis_Wavelet.cpp ActionFrameCounter.h ActionState.h Analysis.h AnalysisState.h Analysis_Wavelet.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ClusterMap.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixFlt.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h ProgressBar.h ProgressTimer.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h ArgList.o : ArgList.cpp ArgList.h CpptrajStdio.h StringRoutines.h Array1D.o : Array1D.cpp ArgList.h Array1D.h AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h AssociatedData.o : AssociatedData.cpp ArgList.h AssociatedData.h CpptrajStdio.h @@ -137,7 +137,7 @@ Atom.o : Atom.cpp Atom.h CpptrajStdio.h NameType.h SymbolExporting.h AtomMap.o : AtomMap.cpp Atom.h AtomMap.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MapAtom.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h AtomMask.o : AtomMask.cpp Atom.h AtomMask.h CpptrajStdio.h MaskToken.h Molecule.h NameType.h Residue.h Segment.h SymbolExporting.h Unit.h AxisType.o : AxisType.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h -BondSearch.o : BondSearch.cpp Atom.h AtomMask.h AtomType.h BondSearch.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +BondSearch.o : BondSearch.cpp Atom.h AtomMask.h AtomType.h BondSearch.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Box.o : Box.cpp Box.h Constants.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h BoxArgs.o : BoxArgs.cpp ArgList.h Box.h BoxArgs.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h BufferedFrame.o : BufferedFrame.cpp BufferedFrame.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Parallel.h TextFormat.h @@ -231,8 +231,8 @@ DataSet_pH.o : DataSet_pH.cpp AssociatedData.h Cph.h CpptrajFile.h CpptrajStdio. DataSet_string.o : DataSet_string.cpp AssociatedData.h CpptrajFile.h DataSet.h DataSet_string.h Dimension.h FileIO.h FileName.h MetaData.h Parallel.h Range.h TextFormat.h Deprecated.o : Deprecated.cpp CpptrajStdio.h Deprecated.h DispatchObject.h DihedralSearch.o : DihedralSearch.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DihedralSearch.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h -DistRoutines.o : DistRoutines.cpp Box.h DistRoutines.h Matrix_3x3.h Parallel.h Vec3.h -Energy.o : Energy.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h Energy.h ExclusionArray.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h +DistRoutines.o : DistRoutines.cpp Box.h DistRoutines.h ImageOption.h Matrix_3x3.h Parallel.h Vec3.h +Energy.o : Energy.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h Energy.h ExclusionArray.h FileName.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h EnergyArray.o : EnergyArray.cpp CpptrajFile.h CpptrajStdio.h EnergyArray.h FileIO.h FileName.h Parallel.h Energy_Sander.o : Energy_Sander.cpp ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h Energy_Sander.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h EnsembleIn.o : EnsembleIn.cpp Atom.h AtomMask.h Box.h CoordinateInfo.h CpptrajStdio.h EnsembleIn.h FileName.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h Timer.h TrajFrameCounter.h Unit.h Vec3.h @@ -263,7 +263,7 @@ Exec_DataFile.o : Exec_DataFile.cpp Action.h ActionList.h ActionState.h Analysis Exec_DataFilter.o : Exec_DataFilter.cpp Action.h ActionList.h ActionState.h Action_FilterByData.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h Array1D.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_integer.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataFilter.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_DataSetCmd.o : Exec_DataSetCmd.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Mesh.h DataSet_Vector.h DataSet_string.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_DataSetCmd.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Emin.o : Exec_Emin.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnergyArray.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Emin.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_GenerateAmberRst.o : Exec_GenerateAmberRst.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_GenerateAmberRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_GenerateAmberRst.o : Exec_GenerateAmberRst.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_GenerateAmberRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Graft.o : Exec_Graft.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Graft.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_Help.o : Exec_Help.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Cmd.h CmdList.h Command.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Help.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_LoadCrd.o : Exec_LoadCrd.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_LoadCrd.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h Trajin_Single.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -275,7 +275,7 @@ Exec_ParmStrip.o : Exec_ParmStrip.cpp Action.h ActionList.h ActionState.h Analys Exec_ParmWrite.o : Exec_ParmWrite.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ParmWrite.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PermuteDihedrals.o : Exec_PermuteDihedrals.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h CompactFrameArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_PermuteDihedrals.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h StructureCheck.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Exec_Precision.o : Exec_Precision.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_Precision.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h -Exec_PrepareForLeap.o : Exec_PrepareForLeap.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrepareForLeap.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h +Exec_PrepareForLeap.o : Exec_PrepareForLeap.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrepareForLeap.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h ImageOption.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_PrintData.o : Exec_PrintData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_PrintData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ReadData.o : Exec_ReadData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ReadData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h Exec_ReadEnsembleData.o : Exec_ReadEnsembleData.cpp Action.h ActionList.h ActionState.h Analysis.h AnalysisList.h AnalysisState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h EnsembleIn.h EnsembleOutList.h Exec.h Exec_ReadEnsembleData.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h InputTrajCommon.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h Trajin.h TrajinList.h TrajoutList.h TypeNameHolder.h Unit.h Vec3.h @@ -312,7 +312,7 @@ Frame.o : Frame.cpp Atom.h AtomMask.h Box.h Constants.h CoordinateInfo.h Cpptraj GridAction.o : GridAction.cpp ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_3D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_GridFlt.h Dimension.h FileIO.h FileName.h Frame.h Grid.h GridAction.h GridBin.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h HistBin.o : HistBin.cpp Constants.h CpptrajStdio.h Dimension.h HistBin.h Hungarian.o : Hungarian.cpp ArrayIterator.h Constants.h CpptrajStdio.h Hungarian.h Matrix.h -ImageRoutines.o : ImageRoutines.cpp Atom.h AtomMask.h Box.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h Frame.h ImageRoutines.h ImageTypes.h Image_List.h Image_List_Mask.h Image_List_Pair.h Image_List_Pair_CoM.h Image_List_Pair_First.h Image_List_Pair_Geom.h Image_List_Unit.h Image_List_Unit_CoM.h Image_List_Unit_First.h Image_List_Unit_Geom.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Unit.h Vec3.h +ImageRoutines.o : ImageRoutines.cpp Atom.h AtomMask.h Box.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h Frame.h ImageOption.h ImageRoutines.h ImageTypes.h Image_List.h Image_List_Mask.h Image_List_Pair.h Image_List_Pair_CoM.h Image_List_Pair_First.h Image_List_Pair_Geom.h Image_List_Unit.h Image_List_Unit_CoM.h Image_List_Unit_First.h Image_List_Unit_Geom.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Unit.h Vec3.h Image_List_Mask.o : Image_List_Mask.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h Image_List.h Image_List_Mask.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h Image_List_Pair.o : Image_List_Pair.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h Image_List.h Image_List_Pair.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h Image_List_Unit.o : Image_List_Unit.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h Image_List.h Image_List_Unit.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -320,7 +320,7 @@ InputTrajCommon.o : InputTrajCommon.cpp CpptrajStdio.h FileName.h InputTrajCommo KDE.o : KDE.cpp AssociatedData.h Constants.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_1D.h DataSet_double.h Dimension.h FileIO.h FileName.h HistBin.h KDE.h MetaData.h Parallel.h Range.h TextFormat.h MapAtom.o : MapAtom.cpp Atom.h MapAtom.h NameType.h SymbolExporting.h MaskArray.o : MaskArray.cpp Atom.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h -MaskToken.o : MaskToken.cpp ArgList.h Atom.h CpptrajStdio.h DistRoutines.h MaskToken.h Molecule.h NameType.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Unit.h +MaskToken.o : MaskToken.cpp ArgList.h Atom.h CpptrajStdio.h DistRoutines.h ImageOption.h MaskToken.h Molecule.h NameType.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Unit.h Matrix_3x3.o : Matrix_3x3.cpp Constants.h CpptrajStdio.h Matrix_3x3.h Parallel.h Vec3.h MetaData.o : MetaData.cpp CpptrajStdio.h FileName.h MetaData.h Range.h StringRoutines.h Minimize_SteepestDescent.o : Minimize_SteepestDescent.cpp ActionFrameCounter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h EnergyArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Minimize_SteepestDescent.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PotentialFunction.h PotentialTerm.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h @@ -366,11 +366,11 @@ SplineFxnTable.o : SplineFxnTable.cpp Constants.h CpptrajStdio.h Spline.h Spline StringRoutines.o : StringRoutines.cpp CpptrajStdio.h StringRoutines.h StructureCheck.o : StructureCheck.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h ExclusionArray.h FileName.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StructureCheck.h SymbolExporting.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h StructureMapper.o : StructureMapper.cpp AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h FileIO.h FileName.h Frame.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StructureMapper.h SymbolExporting.h TextFormat.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h -SymmetricRmsdCalc.o : SymmetricRmsdCalc.cpp ArrayIterator.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h Hungarian.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h Topology.h TypeNameHolder.h Unit.h Vec3.h +SymmetricRmsdCalc.o : SymmetricRmsdCalc.cpp ArrayIterator.h Atom.h AtomMap.h AtomMask.h AtomType.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h DistRoutines.h FileName.h Frame.h Hungarian.h ImageOption.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h Topology.h TypeNameHolder.h Unit.h Vec3.h TextFormat.o : TextFormat.cpp StringRoutines.h TextFormat.h Timer.o : Timer.cpp CpptrajStdio.h Timer.h TinkerFile.o : TinkerFile.cpp ArgList.h Atom.h AtomMask.h Box.h BufferedLine.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TinkerFile.h Unit.h Vec3.h -TopInfo.o : TopInfo.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h Dimension.h DistRoutines.h FileIO.h FileName.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Mol.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h TopInfo.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h +TopInfo.o : TopInfo.cpp AssociatedData.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSet_Coords.h Dimension.h DistRoutines.h FileIO.h FileName.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Mol.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h TopInfo.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Topology.o : Topology.cpp Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h UpdateParameters.h Vec3.h TorsionRoutines.o : TorsionRoutines.cpp Constants.h TorsionRoutines.h Vec3.h TrajFrameCounter.o : TrajFrameCounter.cpp ArgList.h CpptrajStdio.h TrajFrameCounter.h @@ -393,7 +393,7 @@ Traj_GmxXtc.o : Traj_GmxXtc.cpp ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtyp Traj_Gro.o : Traj_Gro.cpp Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Topology.h Traj_Gro.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h Traj_Mol2File.o : Traj_Mol2File.cpp ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h Mol2File.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h Traj_Mol2File.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h Traj_NcEnsemble.o : Traj_NcEnsemble.cpp ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h FrameArray.h FramePtrArray.h MaskToken.h Matrix_3x3.h Molecule.h NC_Routines.h NameType.h NetcdfFile.h Parallel.h ParallelNetcdf.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h Traj_NcEnsemble.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h -Traj_PDBfile.o : Traj_PDBfile.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Tensor.h Dimension.h DistRoutines.h FileIO.h FileName.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricTensor.h TextFormat.h Timer.h Topology.h Traj_PDBfile.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h +Traj_PDBfile.o : Traj_PDBfile.cpp ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Tensor.h Dimension.h DistRoutines.h FileIO.h FileName.h Frame.h FramePtrArray.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricTensor.h TextFormat.h Timer.h Topology.h Traj_PDBfile.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h Traj_SDF.o : Traj_SDF.cpp Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h SDFfile.h Segment.h SymbolExporting.h Topology.h Traj_SDF.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h Traj_SQM.o : Traj_SQM.cpp ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h Topology.h Traj_SQM.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h Traj_Tinker.o : Traj_Tinker.cpp Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h FileIO.h FileName.h Frame.h FramePtrArray.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TinkerFile.h Topology.h Traj_Tinker.h TrajectoryIO.h TypeNameHolder.h Unit.h Vec3.h From d3df4988d1a5582641703bc2441484f952a31eee Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 08:41:34 -0500 Subject: [PATCH 196/285] Use DIST2 that takes ImageOption::Type --- src/Action_HydrogenBond.cpp | 28 +++++++--------------------- 1 file changed, 7 insertions(+), 21 deletions(-) diff --git a/src/Action_HydrogenBond.cpp b/src/Action_HydrogenBond.cpp index 524ef866be..b5ecf49446 100644 --- a/src/Action_HydrogenBond.cpp +++ b/src/Action_HydrogenBond.cpp @@ -746,9 +746,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { Site const& Site1 = Both_[sidx1]; if (mol0 != (*CurrentParm_)[Site1.Idx()].MolNum()) { const double* XYZ1 = frm.Frm().XYZ( Site1.Idx() ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - XYZ0, XYZ1, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) { // Site 0 donor, Site 1 acceptor @@ -763,9 +761,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { { if (mol0 != (*CurrentParm_)[*a_atom].MolNum()) { const double* XYZ1 = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - XYZ0, XYZ1, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) CalcSiteHbonds(frameNum, dist2, Site0, XYZ0, *a_atom, XYZ1, frm.Frm(), numHB); } @@ -792,9 +788,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { { Site const& Site1 = Both_[sidx1]; const double* XYZ1 = frm.Frm().XYZ( Site1.Idx() ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - XYZ0, XYZ1, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) { // Site 0 donor, Site 1 acceptor @@ -807,9 +801,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (Iarray::const_iterator a_atom = Acceptor_.begin(); a_atom != Acceptor_.end(); ++a_atom) { const double* XYZ1 = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - XYZ0, XYZ1, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), XYZ0, XYZ1, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) CalcSiteHbonds(frameNum, dist2, Site0, XYZ0, *a_atom, XYZ1, frm.Frm(), numHB); } @@ -857,9 +849,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int sidx = 0; sidx < bothEnd_; sidx++) { const double* UXYZ = frm.Frm().XYZ( Both_[sidx].Idx() ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - VXYZ, UXYZ, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), VXYZ, UXYZ, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) { // Solvent site donor, solute site acceptor @@ -872,9 +862,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int sidx = bothEnd_; sidx < Both_.size(); sidx++) { const double* UXYZ = frm.Frm().XYZ( Both_[sidx].Idx() ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - VXYZ, UXYZ, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), VXYZ, UXYZ, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) // Solvent site acceptor, solute site donor CalcSolvHbonds(frameNum, dist2, Both_[sidx], UXYZ, Vsite.Idx(), VXYZ, frm.Frm(), numHB, true); @@ -883,9 +871,7 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { for (Iarray::const_iterator a_atom = Acceptor_.begin(); a_atom != Acceptor_.end(); ++a_atom) { const double* UXYZ = frm.Frm().XYZ( *a_atom ); - double dist2 = DIST2( imageOpt_.ImagingEnabled(), - imageOpt_.ImagingType() == ImageOption::ORTHO, - VXYZ, UXYZ, frm.Frm().BoxCrd() ); + double dist2 = DIST2( imageOpt_.ImagingType(), VXYZ, UXYZ, frm.Frm().BoxCrd() ); if ( !(dist2 > dcut2_) ) // Solvent site donor, solute site acceptor CalcSolvHbonds(frameNum, dist2, Vsite, VXYZ, *a_atom, UXYZ, frm.Frm(), numHB, false); From 75c39d4bdbc9c9fede4b9f2c70a28364d7eac6f1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 08:56:44 -0500 Subject: [PATCH 197/285] Add hbond test with orthogonal imaging --- test/Test_Hbond/RunTest.sh | 25 ++++++++++++++++++++++++- 1 file changed, 24 insertions(+), 1 deletion(-) diff --git a/test/Test_Hbond/RunTest.sh b/test/Test_Hbond/RunTest.sh index 1035631fe5..81c553af27 100755 --- a/test/Test_Hbond/RunTest.sh +++ b/test/Test_Hbond/RunTest.sh @@ -7,7 +7,7 @@ CleanFiles hbond.in nhb.dat avghb.dat solvhb.dat solvavg.dat solutehb2.agr \ nbb.dat hbavg.dat solutehb.agr lifehb.gnu avg.lifehb.gnu max.lifehb.gnu \ crv.lifehb.gnu hb?.dat hbond.mol.dat mol.avg.dat \ ud.dat uh.dat ua.dat \ - bridgeintermol.dat avgbridgeintermol.dat noacut.dat + bridgeintermol.dat avgbridgeintermol.dat noacut.dat orthoavg.dat INPUT="-i hbond.in" @@ -158,6 +158,28 @@ EOF fi } +TestImageOrtho() { + UNITNAME='Hbond, orthogonal imaging' + CheckFor netcdf + if [ $? -eq 0 ] ; then + cat > hbond.in < Date: Wed, 6 Jan 2021 11:14:35 -0500 Subject: [PATCH 198/285] Add a function for more in-depth debugging --- src/Box.cpp | 22 ++++++++++++++++++++++ src/Box.h | 2 ++ 2 files changed, 24 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 5abce33498..3f4a48551e 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -174,6 +174,28 @@ void Box::printBoxStatus(const char* desc) const { fracCell_.Print("frac"); } +/** For debugging purposes, more in-depth printout. */ +void Box::PrintDebug(const char* desc) const { + mprintf("DEBUG: %s Box: %s\n" + "DEBUG: %s XYZ= %12.4f %12.4f %12.4f ABG= %12.4f %12.4f %12.4f\n" + "DEBUG: %s Ucell = { %20.10E %20.10E %20.10E\n" + "DEBUG: %s %20.10E %20.10E %20.10E\n" + "DEBUG: %s %20.10E %20.10E %20.10E\n" + "DEBUG: %s Frac = { %20.10E %20.10E %20.10E\n" + "DEBUG: %s %20.10E %20.10E %20.10E\n" + "DEBUG: %s %20.10E %20.10E %20.10E\n" + "DEBUG: %s is_x_aligned= %i is_x_aligned_ortho= %i\n", + desc, BoxNames_[btype_], + desc, box_[0], box_[1], box_[2], box_[3], box_[4], box_[5], + desc, unitCell_[0], unitCell_[1], unitCell_[2], + desc, unitCell_[3], unitCell_[4], unitCell_[5], + desc, unitCell_[6], unitCell_[7], unitCell_[8], + desc, fracCell_[0], fracCell_[1], fracCell_[2], + desc, fracCell_[3], fracCell_[4], fracCell_[5], + desc, fracCell_[6], fracCell_[7], fracCell_[8], + desc, (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); +} + // Box::SetBoxType() /** Determine box type (none/ortho/nonortho) based on box angles. It is * expected that if this routine is called, valid box information is present. diff --git a/src/Box.h b/src/Box.h index 5af914b316..ea1de98a90 100644 --- a/src/Box.h +++ b/src/Box.h @@ -59,6 +59,8 @@ class Box { /// Print Box info to STDOUT void PrintInfo() const; + /// Print box debug info to stdout + void PrintDebug(const char*) const; const char* TypeName() const { return BoxNames_[btype_]; } BoxType Type() const { return btype_; } From eb2446c525e71b006c7153fc601a0675ef9d96ba Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 11:30:57 -0500 Subject: [PATCH 199/285] In CalcUcellFromXyzAbg try to detect orthogonal box via alpha/beta/gamma; trig functions have limited precision, and off-diagonal elements can end up above Constants::SMALL if the box is big enough. --- src/Box.cpp | 30 +++++++++++++++++++++--------- 1 file changed, 21 insertions(+), 9 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 3f4a48551e..b1c4565840 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -321,15 +321,27 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, const double* xyzabg) { // recip.Zero(); // return -1.0; //} - ucell[0] = xyzabg[0]; // u(1,1) - ucell[1] = 0.0; // u(2,1) - ucell[2] = 0.0; // u(3,1) - ucell[3] = xyzabg[1]*cos(Constants::DEGRAD*xyzabg[5]); // u(1,2) - ucell[4] = xyzabg[1]*sin(Constants::DEGRAD*xyzabg[5]); // u(2,2) - ucell[5] = 0.0; // u(3,2) - ucell[6] = xyzabg[2]*cos(Constants::DEGRAD*xyzabg[4]); - ucell[7] = (xyzabg[1]*xyzabg[2]*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; - ucell[8] = sqrt(xyzabg[2]*xyzabg[2] - ucell[6]*ucell[6] - ucell[7]*ucell[7]); + if (xyzabg[3] == 90.0 && xyzabg[4] == 90.0 && xyzabg[5] == 90.0) { + ucell[0] = xyzabg[0]; + ucell[1] = 0; + ucell[2] = 0; + ucell[3] = 0; + ucell[4] = xyzabg[1]; + ucell[5] = 0; + ucell[6] = 0; + ucell[7] = 0; + ucell[8] = xyzabg[2]; + } else { + ucell[0] = xyzabg[0]; // u(1,1) + ucell[1] = 0.0; // u(2,1) + ucell[2] = 0.0; // u(3,1) + ucell[3] = xyzabg[1]*cos(Constants::DEGRAD*xyzabg[5]); // u(1,2) + ucell[4] = xyzabg[1]*sin(Constants::DEGRAD*xyzabg[5]); // u(2,2) + ucell[5] = 0.0; // u(3,2) + ucell[6] = xyzabg[2]*cos(Constants::DEGRAD*xyzabg[4]); + ucell[7] = (xyzabg[1]*xyzabg[2]*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; + ucell[8] = sqrt(xyzabg[2]*xyzabg[2] - ucell[6]*ucell[6] - ucell[7]*ucell[7]); + } } // Box::CalcUcellFromXyzAbg() From 970922d09f96ea8af8ee14b17d7062d64b98d170 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 11:45:13 -0500 Subject: [PATCH 200/285] Add alignment info to debug output --- src/Box.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Box.cpp b/src/Box.cpp index b1c4565840..49f7e475e1 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -167,7 +167,7 @@ bool Box::Is_X_Aligned_Ortho() const { /** For debugging purposes, print XYZ ABG and unit/frac cell matrices. */ void Box::printBoxStatus(const char* desc) const { - mprintf("DEBUG: [%s] Box: %s\n", desc, BoxNames_[btype_]); + mprintf("DEBUG: [%s] Box: %s is_x_aligned= %i ortho= %i\n", desc, BoxNames_[btype_], (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); mprintf("DEBUG: XYZ= %12.4f %12.4f %8.3f ABG= %12.4f %12.4f %12.4f\n", box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); unitCell_.Print(desc); From 52d90c46b4819f0284de68bb0e168fbb8b022037 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 11:45:29 -0500 Subject: [PATCH 201/285] Add debug statement --- src/Action_HydrogenBond.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/Action_HydrogenBond.cpp b/src/Action_HydrogenBond.cpp index b5ecf49446..2d8f57f0db 100644 --- a/src/Action_HydrogenBond.cpp +++ b/src/Action_HydrogenBond.cpp @@ -716,8 +716,10 @@ Action::RetType Action_HydrogenBond::DoAction(int frameNum, ActionFrame& frm) { # ifdef TIMER t_action_.Start(); # endif - if (imageOpt_.ImagingEnabled()) + if (imageOpt_.ImagingEnabled()) { + //frm.Frm().BoxCrd().PrintDebug("hbond"); imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); + } // Loop over all solute donor sites # ifdef TIMER t_uu_.Start(); From 394ef75264ecf81c8c87c9b0b9d17f545838df0c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 13:54:48 -0500 Subject: [PATCH 202/285] Only use the ImageOption::Type versions of the distance routines. --- src/Action_DNAionTracker.cpp | 12 +++++++----- src/Action_Distance.cpp | 4 +++- src/DistRoutines.cpp | 34 ++++++++++------------------------ src/DistRoutines.h | 8 ++++---- src/StructureCheck.cpp | 4 +++- 5 files changed, 27 insertions(+), 35 deletions(-) diff --git a/src/Action_DNAionTracker.cpp b/src/Action_DNAionTracker.cpp index c196fdc1a6..3f83ced1c1 100644 --- a/src/Action_DNAionTracker.cpp +++ b/src/Action_DNAionTracker.cpp @@ -118,6 +118,8 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { double d_tmp, dval; Vec3 P1, P2, BASE; + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho()); // Get center for P1, P2, and Base if (useMass_) { P1 = frm.Frm().VCenterOfMass( p1_ ); @@ -130,14 +132,14 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { } // Calculate P -- P distance and centroid - double d_pp = DIST2(imageOpt_.ImagingEnabled(), P1, P2, frm.Frm().BoxCrd()); + double d_pp = DIST2(imageOpt_.ImagingType(), P1, P2, frm.Frm().BoxCrd()); Vec3 pp_centroid = (P1 + P2) / 2.0; // Cutoff^2 double d_cut = d_pp*0.25 + (poffset_*poffset_); // TODO: precalc offset^2 // Calculate P -- base centroid to median point - double d_pbase = DIST2(imageOpt_.ImagingEnabled(), pp_centroid, BASE, frm.Frm().BoxCrd()); + double d_pbase = DIST2(imageOpt_.ImagingType(), pp_centroid, BASE, frm.Frm().BoxCrd()); //double d_min = DBL_MAX; if (bintype_ == SHORTEST) @@ -148,9 +150,9 @@ Action::RetType Action_DNAionTracker::DoAction(int frameNum, ActionFrame& frm) { for (AtomMask::const_iterator ion = ions_.begin(); ion != ions_.end(); ++ion) { const double* ionxyz = frm.Frm().XYZ(*ion); - double d_p1ion = DIST2(imageOpt_.ImagingEnabled(), P1, ionxyz, frm.Frm().BoxCrd()); - double d_p2ion = DIST2(imageOpt_.ImagingEnabled(), P2, ionxyz, frm.Frm().BoxCrd()); - double d_baseion = DIST2(imageOpt_.ImagingEnabled(), BASE, ionxyz, frm.Frm().BoxCrd()); + double d_p1ion = DIST2(imageOpt_.ImagingType(), P1, ionxyz, frm.Frm().BoxCrd()); + double d_p2ion = DIST2(imageOpt_.ImagingType(), P2, ionxyz, frm.Frm().BoxCrd()); + double d_baseion = DIST2(imageOpt_.ImagingType(), BASE, ionxyz, frm.Frm().BoxCrd()); //mprintf("DEBUG: ion atom %i to P1 is %f\n", *ion+1, sqrt(d_p1ion)); //mprintf("DEBUG: ion atom %i to P2 is %f\n", *ion+1, sqrt(d_p2ion)); //mprintf("DEBUG: ion atom %i to base is %f\n", *ion+1, sqrt(d_baseion)); diff --git a/src/Action_Distance.cpp b/src/Action_Distance.cpp index c8b030c78d..83d0303f14 100644 --- a/src/Action_Distance.cpp +++ b/src/Action_Distance.cpp @@ -141,6 +141,8 @@ Action::RetType Action_Distance::Setup(ActionSetup& setup) { // Action_Distance::DoAction() Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); Vec3 a1; if ( mode_ == NORMAL ) { @@ -158,7 +160,7 @@ Action::RetType Action_Distance::DoAction(int frameNum, ActionFrame& frm) { a1 = frm.Frm().VGeometricCenter( Mask1_ ); } - double Dist = DIST(imageOpt_.ImagingEnabled(), a1, a2_, frm.Frm().BoxCrd()); + double Dist = DIST(imageOpt_.ImagingType(), a1, a2_, frm.Frm().BoxCrd()); dist_->Add(frameNum, &Dist); diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 5c1bd0a9a4..63099fc753 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -376,30 +376,6 @@ double DIST2(const double* a1, const double* a2, ImagingType itype, return DIST2_ImageNonOrtho( a1, a2, ucell, recip ); } -/** \return Distance squared using either minimum-image convention or no imaging. */ -double DIST2(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box) { - if (imagingEnabled) { - if (box.Is_X_Aligned_Ortho()) - return DIST2_ImageOrtho(a1, a2, box); - else - return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); - } else - return DIST2_NoImage(a1, a2); -} - -/** \return Distance using either minimum-image convention or no imaging. */ -double DIST(bool imagingEnabled, Vec3 const& a1, Vec3 const& a2, Box const& box) { - double dist2; - if (imagingEnabled) { - if (box.Is_X_Aligned_Ortho()) - dist2 = DIST2_ImageOrtho(a1, a2, box); - else - dist2 = DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); - } else - dist2 = DIST2_NoImage(a1, a2); - return sqrt(dist2); -} - /** \return Distance squared using either minimum-image convention or no imaging. */ double DIST2(ImageOption::Type itype, const double* a1, const double* a2, Box const& box) { /* if (imagingEnabled) { @@ -416,3 +392,13 @@ double DIST2(ImageOption::Type itype, const double* a1, const double* a2, Box co else // NONORTHO return DIST2_ImageNonOrtho(a1, a2, box.UnitCell(), box.FracCell()); } + +/** \return Distance squared using either minimum-image convention or no imaging. */ +double DIST2(ImageOption::Type itype, Vec3 const& a1, Vec3 const& a2, Box const& box) { + return DIST2(itype, a1.Dptr(), a2.Dptr(), box); +} + +/** \return Distance using either minimum-image convention or no imaging. */ +double DIST(ImageOption::Type itype, Vec3 const& a1, Vec3 const& a2, Box const& box) { + return sqrt(DIST2(itype, a1.Dptr(), a2.Dptr(), box)); +} diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 2fcacdf7a1..1678bac06f 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -28,9 +28,9 @@ double DIST_NoImage( Vec3 const&, Vec3 const& ); double DIST2(const double*, const double*, ImagingType, Box const&, // TODO deprecate this version Matrix_3x3 const&, Matrix_3x3 const&); /// \return Distance squared using minimum-image convention or no imaging. -double DIST2(bool, Vec3 const&, Vec3 const&, Box const&); -/// \return Distance using minimum-image convention or no imaging. -double DIST(bool, Vec3 const&, Vec3 const&, Box const&); -/// \return Distance squared using minimum-image convention or no imaging. double DIST2(ImageOption::Type, const double*, const double*, Box const&); +// \return Distance squared using minimum-image convention or no imaging. +double DIST2(ImageOption::Type, Vec3 const&, Vec3 const&, Box const&); +// \return Distance using minimum-image convention or no imaging. +double DIST(ImageOption::Type, Vec3 const&, Vec3 const&, Box const&); #endif diff --git a/src/StructureCheck.cpp b/src/StructureCheck.cpp index 0d3efe1ff2..5903737ccd 100644 --- a/src/StructureCheck.cpp +++ b/src/StructureCheck.cpp @@ -322,7 +322,7 @@ void StructureCheck::DistanceCheck(Frame const& currentFrame, int atom1, int ato Parray& problemAtoms, int& Nproblems) const { - double D2 = DIST2( imageOpt_.ImagingEnabled(), currentFrame.XYZ(atom1), currentFrame.XYZ(atom2), + double D2 = DIST2( imageOpt_.ImagingType(), currentFrame.XYZ(atom1), currentFrame.XYZ(atom2), currentFrame.BoxCrd()); if (D2 < nonbondcut2_) { ++Nproblems; @@ -437,6 +437,8 @@ int StructureCheck::Mask1_CheckOverlap(Frame const& currentFrame) // StructureCheck::CheckOverlaps() int StructureCheck::CheckOverlaps(Frame const& currentFrame) { + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( currentFrame.BoxCrd().Is_X_Aligned_Ortho() ); int Nproblems = 0; switch (checkType_) { case PL_1_MASK : Nproblems = PL1_CheckOverlap(currentFrame); break; From 4e38b6383b643b7c5584082b20f76677361116bd Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 14:17:20 -0500 Subject: [PATCH 203/285] Add const double* version of ortho image --- src/DistRoutines.cpp | 9 ++++++++- src/DistRoutines.h | 2 ++ 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 63099fc753..a562b14086 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -313,7 +313,7 @@ double DIST2_ImageNonOrthoRecip(Vec3 const& f1, Vec3 const& f2, double minIn, /** Return the minimum orthorhombic imaged distance^2 between coordinates a1 * and a2. */ -double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) +double DIST2_ImageOrtho(const double* a1, const double* a2, Box const& box) { // If box lengths are zero no imaging possible if (box.Param(Box::X)==0.0 || box.Param(Box::Y)==0.0 || box.Param(Box::Z)==0.0) return -1.0; @@ -339,6 +339,13 @@ double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) return (x*x + y*y + z*z); } +/** Return the minimum orthorhombic imaged distance^2 between coordinates a1 + * and a2. + */ +double DIST2_ImageOrtho(Vec3 const& a1, Vec3 const& a2, Box const& box) { + return DIST2_ImageOrtho(a1.Dptr(), a2.Dptr(), box); +} + // Frame::DIST2_NoImage() /** Return distance^2 between coordinates in a1 and a2. */ diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 1678bac06f..5e75afa2d0 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -17,6 +17,8 @@ double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3 /// \return Distance squared between points in fractional space, general unit cell imaging. double DIST2_ImageNonOrthoRecip(Vec3 const&, Vec3 const&, double, int*, Matrix_3x3 const&); /// \return Distance squared, X-aligned and orthogonal imaging. +double DIST2_ImageOrtho(const double*, const double*, Box const&); +/// \return Distance squared, X-aligned and orthogonal imaging. double DIST2_ImageOrtho(Vec3 const&, Vec3 const&, Box const&); /// \return Distance squared, no imaging. double DIST2_NoImage(const double*, const double*); From 3aa28857a1901c8e37f74a85977df08ce4cd995a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 14:40:32 -0500 Subject: [PATCH 204/285] Add double* version of non ortho image function --- src/DistRoutines.cpp | 45 +++++++++++++++++++++++++++++++------------- src/DistRoutines.h | 6 ++++-- 2 files changed, 36 insertions(+), 15 deletions(-) diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index a562b14086..72a7f85cae 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -44,19 +44,6 @@ Vec3 MinImagedVec(Vec3 const& a1, Vec3 const& a2, return minVec; } -/** \param a1 First set of XYZ coordinates. - * \param a2 Second set of XYZ coordinates. - * \param ucell Unit cell vectors. - * \param recip Fractional cell vectors. - * \return the shortest imaged distance^2 between the coordinates. - */ -double DIST2_ImageNonOrtho(Vec3 const& a1, Vec3 const& a2, - Matrix_3x3 const& ucell, Matrix_3x3 const& recip) -{ - int ixyz[3]; - return DIST2_ImageNonOrthoRecip(recip * a2, recip * a1, -1.0, ixyz, ucell); -} - /** NON-ORTHORHOMBIC CASE: find shortest distance in periodic reference * This is a brute force check requiring up to 26 distance evaluations. * It has been adapted to be smarter by returning the first distance that @@ -309,6 +296,38 @@ double DIST2_ImageNonOrthoRecip(Vec3 const& f1, Vec3 const& f2, double minIn, return(min); } +/** \param a1 First set of XYZ coordinates. + * \param a2 Second set of XYZ coordinates. + * \param ucell Unit cell vectors. + * \param recip Fractional cell vectors. + * \return the shortest imaged distance^2 between the coordinates. + */ +double DIST2_ImageNonOrtho(Vec3 const& a1, Vec3 const& a2, + Matrix_3x3 const& ucell, Matrix_3x3 const& recip) +{ + int ixyz[3]; + return DIST2_ImageNonOrthoRecip(recip * a2, recip * a1, -1.0, ixyz, ucell); +} + +/** \param a1 First set of XYZ coordinates. + * \param a2 Second set of XYZ coordinates. + * \param ucell Unit cell vectors. + * \param recip Fractional cell vectors. + * \return the shortest imaged distance^2 between the coordinates. + */ +double DIST2_ImageNonOrtho(const double* a1, const double* a2, + Matrix_3x3 const& ucell, Matrix_3x3 const& recip) +{ + int ixyz[3]; + Vec3 f1( ((recip[0]*a1[0]) + (recip[1]*a1[1]) + (recip[2]*a1[2])), + ((recip[3]*a1[0]) + (recip[4]*a1[1]) + (recip[5]*a1[2])), + ((recip[6]*a1[0]) + (recip[7]*a1[1]) + (recip[8]*a1[2])) ); + Vec3 f2( ((recip[0]*a2[0]) + (recip[1]*a2[1]) + (recip[2]*a2[2])), + ((recip[3]*a2[0]) + (recip[4]*a2[1]) + (recip[5]*a2[2])), + ((recip[6]*a2[0]) + (recip[7]*a2[1]) + (recip[8]*a2[2])) ); + return DIST2_ImageNonOrthoRecip(f1, f2, -1.0, ixyz, ucell); +} + // Frame::DIST2_ImageOrtho() /** Return the minimum orthorhombic imaged distance^2 between coordinates a1 * and a2. diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 5e75afa2d0..6d790f5b0b 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -12,10 +12,12 @@ class Box; enum ImagingType { NOIMAGE=0, ORTHO, NONORTHO }; /// \return Vector representing minimum imaged distance between two points. Vec3 MinImagedVec(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); -/// \return Distance squared between points in Cartesian space, general unit cell imaging. -double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); /// \return Distance squared between points in fractional space, general unit cell imaging. double DIST2_ImageNonOrthoRecip(Vec3 const&, Vec3 const&, double, int*, Matrix_3x3 const&); +/// \return Distance squared between points in Cartesian space, general unit cell imaging. +double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); +/// \return Distance squared between points in Cartesian space, general unit cell imaging. +double DIST2_ImageNonOrtho(const double*, const double*, Matrix_3x3 const&, Matrix_3x3 const&); /// \return Distance squared, X-aligned and orthogonal imaging. double DIST2_ImageOrtho(const double*, const double*, Box const&); /// \return Distance squared, X-aligned and orthogonal imaging. From 487672fc2b4b78e9b95305e43cda2e447da2a1d0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 15:07:11 -0500 Subject: [PATCH 205/285] Use ImageOption. Distances are now properly imaged in LIE action! --- src/Action_LIE.cpp | 32 ++++++++------------------------ src/Action_LIE.h | 38 +++++++++++++++++++------------------- src/cpptrajdepend | 2 +- 3 files changed, 28 insertions(+), 44 deletions(-) diff --git a/src/Action_LIE.cpp b/src/Action_LIE.cpp index 72d215e63e..d4690d663a 100644 --- a/src/Action_LIE.cpp +++ b/src/Action_LIE.cpp @@ -38,7 +38,7 @@ Action::RetType Action_LIE::Init(ArgList& actionArgs, ActionInit& init, int debu bool has_mask2 = false; // Use imaged distances unless requested otherwise - InitImaging(usepbc_); + imageOpt_.InitImaging(usepbc_); if (!doelec_ && !dovdw_) { mprinterr("Error: LIE: Cannot skip both ELEC and VDW calcs\n"); @@ -107,6 +107,7 @@ Action::RetType Action_LIE::Setup(ActionSetup& setup) { mprinterr("Error: LIE: Must have explicit solvent system with box info\n"); return Action::ERR; } + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); if (Mask1_.None() || Mask2_.None()) { mprintf("Warning: LIE: One or both masks have no atoms.\n"); @@ -157,18 +158,8 @@ double Action_LIE::Calculate_LJ(Frame const& frameIn, Topology const& parmIn) co int crdidx2 = (*maskatom2) * 3; // index into coordinate array Vec3 atm2 = Vec3(frameIn.CRD(crdidx2)); - double dist2; // Get imaged distance - switch( ImageType() ) { - case NONORTHO: - dist2 = DIST2_ImageNonOrtho(atm1, atm2, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); - break; - case ORTHO: - dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); - break; - default: - dist2 = DIST2_NoImage(atm1, atm2); - } + double dist2 = DIST2(imageOpt_.ImagingType(), atm1, atm2, frameIn.BoxCrd()); if (dist2 > cut2vdw_) continue; // Here we add to our nonbonded (VDW) energy @@ -199,18 +190,8 @@ double Action_LIE::Calculate_Elec(Frame const& frameIn) const { int crdidx2 = (*maskatom2) * 3; // index into coordinate array Vec3 atm2 = Vec3(frameIn.CRD(crdidx2)); - double dist2; // Get imaged distance - switch( ImageType() ) { - case NONORTHO: - dist2 = DIST2_ImageNonOrtho(atm1, atm2, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); - break; - case ORTHO: - dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); - break; - default: - dist2 = DIST2_NoImage(atm1, atm2); - } + double dist2 = DIST2(imageOpt_.ImagingType(), atm1, atm2, frameIn.BoxCrd()); if (dist2 > cut2elec_) continue; // Here we add to our electrostatic energy @@ -225,7 +206,10 @@ double Action_LIE::Calculate_Elec(Frame const& frameIn) const { // Action_LIE::action() Action::RetType Action_LIE::DoAction(int frameNum, ActionFrame& frm) { - + if (imageOpt_.ImagingEnabled()) { + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); + mprintf("DEBUG: Image type is %i\n", (int)imageOpt_.ImagingType()); + } if (doelec_) { double e = Calculate_Elec(frm.Frm()); elec_->Add(frameNum, &e); diff --git a/src/Action_LIE.h b/src/Action_LIE.h index 327bcdea79..d98b0266b5 100644 --- a/src/Action_LIE.h +++ b/src/Action_LIE.h @@ -1,34 +1,17 @@ #ifndef INC_ACTION_LIE_H #define INC_ACTION_LIE_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" // Class: Action_LIE /** Action to calculate the Linear Interaction Energy (effectively the nonbonded * energies between two different masks */ -class Action_LIE: public Action, ImagedAction { +class Action_LIE: public Action { public: Action_LIE(); DispatchObject* Alloc() const { return (DispatchObject*)new Action_LIE(); } void Help() const; private: - DataSet *elec_; //< EEL data set - DataSet *vdw_; //< VDW data set - bool dovdw_; //< Calculate VDW contribution - bool doelec_; //< Calculate EEL contribution - AtomMask Mask1_; //< Ligand mask - AtomMask Mask2_; //< Surroundings mask - double cut2vdw_; //< Square of the cutoff for VDW - double dielc_; //< dielectric constant - double cut2elec_;//< Square of the cutoff for EEL - double onecut2_; //< 1 / sqrt of electrostatic cutoff - bool usepbc_; //< whether to use periodic boundary conditions - - Topology* CurrentParm_; //< Topology to get params from - - // Hold atom charges * 18.2223 - std::vector atom_charge_; - Action::RetType Init(ArgList&, ActionInit&, int); Action::RetType Setup(ActionSetup&); Action::RetType DoAction(int, ActionFrame&); @@ -38,5 +21,22 @@ class Action_LIE: public Action, ImagedAction { int SetupParms(Topology const&); double Calculate_LJ(Frame const&, Topology const&) const; double Calculate_Elec(Frame const&) const; + + DataSet *elec_; ///< EEL data set + DataSet *vdw_; ///< VDW data set + bool dovdw_; ///< Calculate VDW contribution + bool doelec_; ///< Calculate EEL contribution + AtomMask Mask1_; ///< Ligand mask + AtomMask Mask2_; ///< Surroundings mask + double cut2vdw_; ///< Square of the cutoff for VDW + double dielc_; ///< dielectric constant + double cut2elec_; ///< Square of the cutoff for EEL + double onecut2_; ///< 1 / sqrt of electrostatic cutoff + bool usepbc_; ///< whether to use periodic boundary conditions + Topology* CurrentParm_; ///< Topology to get params from + ImageOption imageOpt_; ///< Determine whether imaging should be used. + + /// Hold atom charges * 18.2223 + std::vector atom_charge_; }; #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 547562150d..8f051c63b1 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -43,7 +43,7 @@ Action_Image.o : Action_Image.cpp Action.h ActionState.h Action_Image.h ArgList. Action_InfraredSpectrum.o : Action_InfraredSpectrum.cpp Action.h ActionState.h Action_InfraredSpectrum.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h Corr.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h DataSet_double.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ProgressBar.h PubFFT.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Jcoupling.o : Action_Jcoupling.cpp Action.h ActionState.h Action_Jcoupling.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_LESsplit.o : Action_LESsplit.cpp Action.h ActionFrameCounter.h ActionState.h Action_LESsplit.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Action_LIE.o : Action_LIE.cpp Action.h ActionState.h Action_LIE.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_LIE.o : Action_LIE.cpp Action.h ActionState.h Action_LIE.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_LipidOrder.o : Action_LipidOrder.cpp Action.h ActionState.h Action_LipidOrder.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_MakeStructure.o : Action_MakeStructure.cpp Action.h ActionState.h Action_MakeStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Mask.o : Action_Mask.cpp Action.h ActionFrameCounter.h ActionState.h Action_Mask.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h From fab7d9b64d89dd5eb3fda3d11850218351c1dcc6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 15:28:15 -0500 Subject: [PATCH 206/285] Image option not needed (always using general non-ortho imaging) --- src/Action_MinImage.cpp | 13 +++++-------- src/Action_MinImage.h | 2 -- src/cpptrajdepend | 2 +- 3 files changed, 6 insertions(+), 11 deletions(-) diff --git a/src/Action_MinImage.cpp b/src/Action_MinImage.cpp index 4540007619..045adb70a6 100644 --- a/src/Action_MinImage.cpp +++ b/src/Action_MinImage.cpp @@ -23,8 +23,6 @@ void Action_MinImage::Help() const { Action::RetType Action_MinImage::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { // Get Keywords - // Require imaging. - image_.InitImaging( true ); useMass_ = !(actionArgs.hasKey("geom")); calcUsingMask_ = actionArgs.hasKey("maskcenter"); DataFile* outfile = init.DFL().AddDataFile( actionArgs.GetStringKey("out"), actionArgs ); @@ -88,6 +86,11 @@ Action::RetType Action_MinImage::Init(ArgList& actionArgs, ActionInit& init, int /** Determine what atoms each mask pertains to for the current parm file. */ Action::RetType Action_MinImage::Setup(ActionSetup& setup) { + // Require PBC info + if (!setup.CoordInfo().TrajBox().HasBox() ) { + mprintf("Warning: No box information; imaging cannot be performed for topology %s\n", setup.Top().c_str()); + return Action::SKIP; + } if (setup.Top().SetupIntegerMask( Mask1_ )) return Action::ERR; if (setup.Top().SetupIntegerMask( Mask2_ )) return Action::ERR; mprintf("\t%s (%i atoms) to %s (%i atoms)\n",Mask1_.MaskString(), Mask1_.Nselected(), @@ -96,12 +99,6 @@ Action::RetType Action_MinImage::Setup(ActionSetup& setup) { mprintf("Warning: One or both masks have no atoms.\n"); return Action::SKIP; } - // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (!image_.ImagingEnabled()) { - mprintf("Warning: Imaging cannot be performed for topology %s\n", setup.Top().c_str()); - return Action::SKIP; - } return Action::OK; } diff --git a/src/Action_MinImage.h b/src/Action_MinImage.h index a323835cf0..4dbc606c8b 100644 --- a/src/Action_MinImage.h +++ b/src/Action_MinImage.h @@ -1,7 +1,6 @@ #ifndef INC_ACTION_MINIMAGE_H #define INC_ACTION_MINIMAGE_H #include "Action.h" -#include "ImagedAction.h" //#incl ude "PDBfile.h" // DEBUG /// Action to calculate minimum non-self distance between atoms in two masks. class Action_MinImage: public Action { @@ -17,7 +16,6 @@ class Action_MinImage: public Action { double MinNonSelfDist2(Vec3 const&, Vec3 const&, Box const&); - ImagedAction image_; DataSet* dist_; ///< Will hold DataSet of calculated distances. DataSet* atom1_; DataSet* atom2_; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 8f051c63b1..5aaac063a4 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -48,7 +48,7 @@ Action_LipidOrder.o : Action_LipidOrder.cpp Action.h ActionState.h Action_LipidO Action_MakeStructure.o : Action_MakeStructure.cpp Action.h ActionState.h Action_MakeStructure.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Mask.o : Action_Mask.cpp Action.h ActionFrameCounter.h ActionState.h Action_Mask.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Matrix.o : Action_Matrix.cpp Action.h ActionFrameCounter.h ActionState.h Action_Matrix.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Vector.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_MinImage.o : Action_MinImage.cpp Action.h ActionState.h Action_MinImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_MinImage.o : Action_MinImage.cpp Action.h ActionState.h Action_MinImage.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Molsurf.o : Action_Molsurf.cpp Action.h ActionState.h Action_Molsurf.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h molsurf.h Action_MultiDihedral.o : Action_MultiDihedral.cpp Action.h ActionState.h Action_MultiDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_MultiVector.o : Action_MultiVector.cpp Action.h ActionState.h Action_MultiVector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 0bed3c0159b2bd07efa573db6e242f14d2242802 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 15:55:00 -0500 Subject: [PATCH 207/285] Add nativecontacts test with ortho imaging --- test/Test_NativeContacts/RunTest.sh | 14 +++++++++++++- test/Test_NativeContacts/nc7.dat.save | 3 +++ 2 files changed, 16 insertions(+), 1 deletion(-) create mode 100644 test/Test_NativeContacts/nc7.dat.save diff --git a/test/Test_NativeContacts/RunTest.sh b/test/Test_NativeContacts/RunTest.sh index 67301b3887..b61bc4ebd9 100755 --- a/test/Test_NativeContacts/RunTest.sh +++ b/test/Test_NativeContacts/RunTest.sh @@ -6,7 +6,8 @@ CleanFiles nc.in nc.hp1.ca.dat nc.hp2.ca.dat nc.all.res.dat cmap.dat \ native.cmap.gnu nonnative.cmap.gnu native.resmap.gnu nonnative.resmap.gnu \ nc1.pdb nc2.contacts.dat nc2.res.dat NC2.series.dat \ nc4.dat nc4.nn.dat nc4.res.dat nc4.contacts.dat nc4.nn.pdb \ - NC5.series.dat NC5.respresent.dat NC5.nnseries.dat NC6.ressum.dat + NC5.series.dat NC5.respresent.dat NC5.nnseries.dat NC6.ressum.dat \ + nc7.dat TESTNAME='Nativecontacts tests' Requires netcdf @@ -62,5 +63,16 @@ EOF DoTest NC5.respresent.dat.save NC5.respresent.dat DoTest NC6.ressum.dat.save NC6.ressum.dat fi + +UNITNAME='NativeContacts test, orthorhombic imaging.' +cat > nc.in < Date: Wed, 6 Jan 2021 15:55:19 -0500 Subject: [PATCH 208/285] Use ImageOption for nativecontacts --- src/Action_NativeContacts.cpp | 18 +++++++++--------- src/Action_NativeContacts.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/Action_NativeContacts.cpp b/src/Action_NativeContacts.cpp index ec527b6760..e27e7a65b1 100644 --- a/src/Action_NativeContacts.cpp +++ b/src/Action_NativeContacts.cpp @@ -121,8 +121,7 @@ int Action_NativeContacts::SetupContactLists(Topology const& parmIn, Frame const */ #define SetNativeContact() { \ if (ValidContact(*c1, *c2, parmIn)) { \ - double Dist2 = DIST2(fIn.XYZ(*c1), fIn.XYZ(*c2), image_.ImageType(), \ - fIn.BoxCrd(), fIn.BoxCrd().UnitCell(), fIn.BoxCrd().FracCell()); \ + double Dist2 = DIST2(imageOpt_.ImagingType(), fIn.XYZ(*c1), fIn.XYZ(*c2), fIn.BoxCrd()); \ minDist2 = std::min( Dist2, minDist2 ); \ maxDist2 = std::max( Dist2, maxDist2 ); \ if (Dist2 < distance_) { \ @@ -263,7 +262,7 @@ Action::RetType Action_NativeContacts::Init(ArgList& actionArgs, ActionInit& ini masterDSL_ = init.DslPtr(); debug_ = debugIn; // Get Keywords - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); double dist = actionArgs.getKeyDouble("distance", 7.0); byResidue_ = actionArgs.hasKey("byresidue"); resoffset_ = actionArgs.getKeyInt("resoffset", 0) + 1; @@ -403,7 +402,7 @@ Action::RetType Action_NativeContacts::Init(ArgList& actionArgs, ActionInit& ini if (saveNonNative_) mprintf("\tSaving non-native contacts as well (may use a lot of memory).\n"); mprintf("\tDistance cutoff is %g Angstroms,", sqrt(distance_)); - if (!image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf(" imaging is off.\n"); else mprintf(" imaging is on.\n"); @@ -456,7 +455,7 @@ Action::RetType Action_NativeContacts::Init(ArgList& actionArgs, ActionInit& ini // Set up reference if necessary. if (!first_) { // Set up imaging info for ref parm - image_.SetupImaging( REF.CoordsInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( REF.CoordsInfo().TrajBox().HasBox() ); if (DetermineNativeContacts( REF.Parm(), REF.Coord() )) return Action::ERR; } return Action::OK; @@ -471,8 +470,8 @@ Action::RetType Action_NativeContacts::Setup(ActionSetup& setup) { if (Mask2_.MaskStringSet()) mprintf("\t%i potential contact sites for '%s'\n", Mask2_.Nselected(), Mask2_.MaskString()); // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (image_.ImagingEnabled()) + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) mprintf("\tImaging enabled.\n"); else mprintf("\tImaging disabled.\n"); @@ -494,8 +493,7 @@ bool Action_NativeContacts::ValidContact(int a1, int a2, Topology const& parmIn) */ #define UpdateNativeContact(M1_, M2_, CI1_, CI2_) { \ if (ValidContact(M1_[c1], M2_[c2], *CurrentParm_)) { \ - double Dist2 = DIST2(frm.Frm().XYZ(M1_[c1]), frm.Frm().XYZ(M2_[c2]), \ - image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); \ + double Dist2 = DIST2(imageOpt_.ImagingType(), frm.Frm().XYZ(M1_[c1]), frm.Frm().XYZ(M2_[c2]), frm.Frm().BoxCrd()); \ minDist2 = std::min( Dist2, minDist2 ); \ maxDist2 = std::max( Dist2, maxDist2 ); \ if (Dist2 < distance_) { \ @@ -541,6 +539,8 @@ bool Action_NativeContacts::ValidContact(int a1, int a2, Topology const& parmIn) // Action_NativeContacts::DoAction() Action::RetType Action_NativeContacts::DoAction(int frameNum, ActionFrame& frm) { + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); if (first_) { mprintf("\tUsing first frame to determine native contacts.\n"); if (DetermineNativeContacts( *CurrentParm_, frm.Frm() )) return Action::ERR; diff --git a/src/Action_NativeContacts.h b/src/Action_NativeContacts.h index bda7264642..399940b035 100644 --- a/src/Action_NativeContacts.h +++ b/src/Action_NativeContacts.h @@ -2,9 +2,9 @@ #define INC_ACTION_NATIVECONTACTS_H #include #include "Action.h" -#include "ImagedAction.h" #include "DataSet_MatrixDbl.h" #include "DataSet_integer.h" +#include "ImageOption.h" /// Calculate the number of native/non-native contacts based on distance /** Intended to combine and replace contacts, mindist, and maxdist actions. */ @@ -48,7 +48,7 @@ class Action_NativeContacts : public Action { bool seriesUpdated_; ///< True once time series have been updated for total # frames. bool saveNonNative_; ///< If true save details for non native contacts as well. bool determineNativeContacts_; ///< If false, skip native contact determination. - ImagedAction image_; ///< Hold imaging-related info/routines. + ImageOption imageOpt_; ///< Decide whether imaging is needed AtomMask Mask1_; ///< First mask in which to search AtomMask Mask2_; ///< Second mask in which to search Iarray contactIdx1_; ///< Hold atom/residue indices for Mask1 (for map) diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 5aaac063a4..e2f4cd33b5 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -54,7 +54,7 @@ Action_MultiDihedral.o : Action_MultiDihedral.cpp Action.h ActionState.h Action_ Action_MultiVector.o : Action_MultiVector.cpp Action.h ActionState.h Action_MultiVector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_NAstruct.o : Action_NAstruct.cpp Action.h ActionState.h Action_NAstruct.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h -Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Outtraj.o : Action_Outtraj.cpp Action.h ActionFrameCounter.h ActionState.h Action_Outtraj.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_PairDist.o : Action_PairDist.cpp Action.h ActionState.h Action_PairDist.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From c686cf2d233b1029fab32f7f64d0d934f6614798 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 6 Jan 2021 20:48:58 -0500 Subject: [PATCH 209/285] Use ImageOption --- src/Action_NMRrst.cpp | 26 ++++++++++++-------------- src/Action_NMRrst.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 15 insertions(+), 17 deletions(-) diff --git a/src/Action_NMRrst.cpp b/src/Action_NMRrst.cpp index 2e811a966c..5f33fc0912 100644 --- a/src/Action_NMRrst.cpp +++ b/src/Action_NMRrst.cpp @@ -9,6 +9,7 @@ #include "AtomMap.h" #include "ViewRst.h" #include "BufferedLine.h" +#include "DistRoutines.h" // CONSTRUCTOR Action_NMRrst::Action_NMRrst() : @@ -67,7 +68,7 @@ Action::RetType Action_NMRrst::Init(ArgList& actionArgs, ActionInit& init, int d # endif debug_ = debugIn; // Get Keywords - Image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); useMass_ = !(actionArgs.hasKey("geom")); findNOEs_ = actionArgs.hasKey("findnoes"); findOutput_ = init.DFL().AddCpptrajFile(actionArgs.GetStringKey("findout"), "Found NOEs", @@ -161,7 +162,7 @@ Action::RetType Action_NMRrst::Init(ArgList& actionArgs, ActionInit& init, int d mprintf("\t\t[%s] to [%s]\n", mp->first.MaskString(), mp->second.MaskString()); mprintf("\tSpecified NOE data will be written to '%s'\n", specOutput_->Filename().full()); } - if (!Image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf("\tNon-imaged"); else mprintf("\tImaged"); @@ -480,8 +481,8 @@ Action::RetType Action_NMRrst::Setup(ActionSetup& setup) { } } // Set up imaging info for this parm - Image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (Image_.ImagingEnabled()) + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) mprintf("\tImaged.\n"); else mprintf("\tImaging off.\n"); @@ -516,10 +517,10 @@ void Action_NMRrst::ProcessNoeArray(NOEtypeArray& Narray, Frame const& frameIn, { for (unsigned int idx2 = 0; idx2 != my_noe->Site2().Nindices(); ++idx2) { - double dist2 = DIST2(frameIn.XYZ(my_noe->Site1().Idx(idx1)), + double dist2 = DIST2(imageOpt_.ImagingType(), + frameIn.XYZ(my_noe->Site1().Idx(idx1)), frameIn.XYZ(my_noe->Site2().Idx(idx2)), - Image_.ImageType(), frameIn.BoxCrd(), - frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); + frameIn.BoxCrd()); if (shortest_dist2 < 0.0 || dist2 < shortest_dist2) { shortest_dist2 = dist2; shortest_idx1 = idx1; @@ -534,9 +535,10 @@ void Action_NMRrst::ProcessNoeArray(NOEtypeArray& Narray, Frame const& frameIn, // Action_NMRrst::DoAction() Action::RetType Action_NMRrst::DoAction(int frameNum, ActionFrame& frm) { - double Dist; Vec3 a1, a2; + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); // NOEs from file. for (noeDataArray::iterator noe = NOEs_.begin(); noe != NOEs_.end(); ++noe) { if ( noe->active_ ) { @@ -548,12 +550,8 @@ Action::RetType Action_NMRrst::DoAction(int frameNum, ActionFrame& frm) { a2 = frm.Frm().VGeometricCenter( noe->dMask2_ ); } - switch ( Image_.ImageType() ) { - case NONORTHO: Dist = DIST2_ImageNonOrtho(a1, a2, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); break; - case ORTHO: Dist = DIST2_ImageOrtho(a1, a2, frm.Frm().BoxCrd()); break; - case NOIMAGE: Dist = DIST2_NoImage(a1, a2); break; - } - Dist = sqrt(Dist); + double Dist = DIST(imageOpt_.ImagingType(), a1, a2, frm.Frm().BoxCrd()); + noe->dist_->Add(frameNum, &Dist); } } diff --git a/src/Action_NMRrst.h b/src/Action_NMRrst.h index ea94e2a06f..56179786bc 100644 --- a/src/Action_NMRrst.h +++ b/src/Action_NMRrst.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_NMRRST_H #define INC_ACTION_NMRRST_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "CharMask.h" class BufferedLine; // Class: Action_NMRrst @@ -57,7 +57,7 @@ class Action_NMRrst: public Action { int CheckSameResidue(Topology const&, AtomMask const&) const; void AnalyzeNoeArray(NOEtypeArray&, CpptrajFile*) const; - ImagedAction Image_; + ImageOption imageOpt_; ///< Decide whether to use imaging std::string setname_; CpptrajFile* findOutput_; CpptrajFile* specOutput_; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index e2f4cd33b5..2d0965099d 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -53,7 +53,7 @@ Action_Molsurf.o : Action_Molsurf.cpp Action.h ActionState.h Action_Molsurf.h Ar Action_MultiDihedral.o : Action_MultiDihedral.cpp Action.h ActionState.h Action_MultiDihedral.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DihedralSearch.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_MultiVector.o : Action_MultiVector.cpp Action.h ActionState.h Action_MultiVector.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_NAstruct.o : Action_NAstruct.cpp Action.h ActionState.h Action_NAstruct.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h +Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Outtraj.o : Action_Outtraj.cpp Action.h ActionFrameCounter.h ActionState.h Action_Outtraj.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h From 247b07d1033c9e338fe7b0733741f6e3142c2efc Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 08:54:02 -0500 Subject: [PATCH 210/285] OrderParameter action never needed ImagedAction --- src/Action_OrderParameter.cpp | 4 ++-- src/Action_OrderParameter.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/Action_OrderParameter.cpp b/src/Action_OrderParameter.cpp index f0a14efb59..140b996f4f 100644 --- a/src/Action_OrderParameter.cpp +++ b/src/Action_OrderParameter.cpp @@ -45,7 +45,7 @@ Action::RetType Action_OrderParameter::Init(ArgList& actionArgs, ActionInit& ini std::string mask; - InitImaging(true); + //imageOpt_.InitImaging(true); std::string outfileName = actionArgs.GetStringKey("out"); @@ -143,7 +143,7 @@ Action::RetType Action_OrderParameter::Setup(ActionSetup& setup) { std::vector::iterator mask; - SetupImaging(setup.CoordInfo().TrajBox().Type() ); + //imageOpt_.SetupImaging(setup.CoordInfo().TrajBox().HasBox() ); if (!scd_) { diff --git a/src/Action_OrderParameter.h b/src/Action_OrderParameter.h index 60595205f9..1a87845d6d 100644 --- a/src/Action_OrderParameter.h +++ b/src/Action_OrderParameter.h @@ -4,7 +4,6 @@ #define INC_ACTION_ORDERPARAMETER_H #include "Action.h" -#include "ImagedAction.h" #include "OnlineVarT.h" @@ -12,7 +11,7 @@ /** \author Hannes H. Loeffler */ -class Action_OrderParameter : public Action, ImagedAction { +class Action_OrderParameter : public Action { public: Action_OrderParameter(); @@ -48,6 +47,7 @@ class Action_OrderParameter : public Action, ImagedAction { std::vector > dbonds_; bool scd_; + //ImageOption imageOpt_; ///< Used to decide if imaging should be used. unsigned long maxbin_; std::vector > tailhist_; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 2d0965099d..336051f4c9 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -55,7 +55,7 @@ Action_MultiVector.o : Action_MultiVector.cpp Action.h ActionState.h Action_Mult Action_NAstruct.o : Action_NAstruct.cpp Action.h ActionState.h Action_NAstruct.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgList.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h BufferedLine.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_double.h DataSet_float.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MapAtom.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ViewRst.h Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Outtraj.o : Action_Outtraj.cpp Action.h ActionFrameCounter.h ActionState.h Action_Outtraj.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_PairDist.o : Action_PairDist.cpp Action.h ActionState.h Action_PairDist.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Pairwise.o : Action_Pairwise.cpp Action.h ActionFrameCounter.h ActionState.h Action_Pairwise.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h Dimension.h DispatchObject.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h From 94b9fe770e445f5ea61370e146e200d57b1f2e6f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 09:05:32 -0500 Subject: [PATCH 211/285] Add ortho image test for pairdist --- test/Test_PairDist/RunTest.sh | 10 +- test/Test_PairDist/ortho.dat.save | 305 ++++++++++++++++++++++++++++++ 2 files changed, 314 insertions(+), 1 deletion(-) create mode 100644 test/Test_PairDist/ortho.dat.save diff --git a/test/Test_PairDist/RunTest.sh b/test/Test_PairDist/RunTest.sh index 5300549d82..87ba5489e7 100755 --- a/test/Test_PairDist/RunTest.sh +++ b/test/Test_PairDist/RunTest.sh @@ -5,7 +5,7 @@ in=Pr.in out=Pr.dat -CleanFiles $in $out +CleanFiles $in $out ortho.dat INPUT="-i $in" @@ -19,6 +19,14 @@ EOF RunCpptraj "PairDist Test." DoTest ${out}.save $out +cat > $in < Date: Thu, 7 Jan 2021 09:10:56 -0500 Subject: [PATCH 212/285] Add pairdist nonortho test --- test/Test_PairDist/RunTest.sh | 24 ++- test/Test_PairDist/truncoct.dat.save | 251 +++++++++++++++++++++++++++ 2 files changed, 271 insertions(+), 4 deletions(-) create mode 100644 test/Test_PairDist/truncoct.dat.save diff --git a/test/Test_PairDist/RunTest.sh b/test/Test_PairDist/RunTest.sh index 87ba5489e7..b0b683d67a 100755 --- a/test/Test_PairDist/RunTest.sh +++ b/test/Test_PairDist/RunTest.sh @@ -5,7 +5,7 @@ in=Pr.in out=Pr.dat -CleanFiles $in $out ortho.dat +CleanFiles $in $out ortho.dat truncoct.dat INPUT="-i $in" @@ -19,13 +19,29 @@ EOF RunCpptraj "PairDist Test." DoTest ${out}.save $out -cat > $in < $in < $in < Date: Thu, 7 Jan 2021 09:11:18 -0500 Subject: [PATCH 213/285] Use ImageOption for pairdist --- src/Action_PairDist.cpp | 30 +++++++++++------------------- src/Action_PairDist.h | 5 +++-- src/cpptrajdepend | 2 +- 3 files changed, 15 insertions(+), 22 deletions(-) diff --git a/src/Action_PairDist.cpp b/src/Action_PairDist.cpp index 13de3f61b6..feaa92f132 100644 --- a/src/Action_PairDist.cpp +++ b/src/Action_PairDist.cpp @@ -22,7 +22,7 @@ Action_PairDist::Action_PairDist() : void Action_PairDist::Help() const { mprintf("\t[out ] mask [mask2 ] [delta ]\n" - "\t[maxdist ]\n" + "\t[maxdist ] [noimage]\n" " Calculate pair distribution function P(r) between two masks.\n" " If 'maxdist' is specified the initial histogram max size will be set to\n" " ; if larger distances are encountered the histogram will be\n" @@ -35,7 +35,7 @@ Action::RetType Action_PairDist::Init(ArgList& actionArgs, ActionInit& init, int # ifdef MPI trajComm_ = init.TrajComm(); # endif - InitImaging(true); + imageOpt_.InitImaging( !actionArgs.hasKey("noimage") ); delta_ = actionArgs.getKeyDouble("delta", 0.01); double maxDist = actionArgs.getKeyDouble("maxdist", -1.0); if (maxDist > 0.0) { @@ -96,6 +96,10 @@ Action::RetType Action_PairDist::Init(ArgList& actionArgs, ActionInit& init, int mprintf("\tResolution is %f Ang.\n", delta_); if (maxDist > 0.0) mprintf("\tInitial histogram max distance= %f Ang\n", maxDist); + if (imageOpt_.UseImage()) + mprintf("\tImaging enabled if box info present.\n"); + else + mprintf("\tNo imaging.\n"); # ifdef MPI if (trajComm_.Size() > 1 && maxDist < 0.0) mprintf("Warning: Due to the way 'pairdist' currently accumulates data, the\n" @@ -145,7 +149,7 @@ Action::RetType Action_PairDist::Setup(ActionSetup& setup) { ub2_ = mask2_.Nselected(); } - SetupImaging(setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging(setup.CoordInfo().TrajBox().HasBox() ); return Action::OK; } @@ -154,29 +158,17 @@ Action::RetType Action_PairDist::Setup(ActionSetup& setup) { // Action_PairDist::action() Action::RetType Action_PairDist::DoAction(int frameNum, ActionFrame& frm) { unsigned long bin, j; - double Dist = 0.0; Vec3 a1, a2; std::vector tmp; // per frame histogram - + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); tmp.resize(histogram_.size() ); for (unsigned long i = 0; i < ub1_; i++) { for (same_mask_ ? j = i + 1 : j = 0; j < ub2_; j++) { - a1 = frm.Frm().XYZ(mask1_[i]); - a2 = frm.Frm().XYZ(mask2_[j]); - - switch (ImageType() ) { - case NONORTHO: - Dist = DIST2_ImageNonOrtho(a1, a2, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); - break; - case ORTHO: - Dist = DIST2_ImageOrtho(a1, a2, frm.Frm().BoxCrd()); - break; - case NOIMAGE: - Dist = DIST2_NoImage(a1, a2); - break; - } + + double Dist = DIST2(imageOpt_.ImagingType(), frm.Frm().XYZ(mask1_[i]), frm.Frm().XYZ(mask2_[j]), frm.Frm().BoxCrd()); bin = (unsigned long) (sqrt(Dist) / delta_); diff --git a/src/Action_PairDist.h b/src/Action_PairDist.h index e350bb7498..16d02719f8 100644 --- a/src/Action_PairDist.h +++ b/src/Action_PairDist.h @@ -3,11 +3,11 @@ #define INC_ACTION_PAIRDIST_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "OnlineVarT.h" /** \author Hannes H. Loeffler */ -class Action_PairDist : public Action, ImagedAction { +class Action_PairDist : public Action { public: Action_PairDist(); @@ -32,6 +32,7 @@ class Action_PairDist : public Action, ImagedAction { double delta_; ///< resolution std::vector > histogram_; unsigned long maxbin_; + ImageOption imageOpt_; ///< Used to decide if imaging should be used bool same_mask_; unsigned long ub1_; diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 336051f4c9..d34dc09f49 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -57,7 +57,7 @@ Action_NMRrst.o : Action_NMRrst.cpp Action.h ActionState.h Action_NMRrst.h ArgLi Action_NativeContacts.o : Action_NativeContacts.cpp Action.h ActionState.h Action_NativeContacts.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_integer.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_OrderParameter.o : Action_OrderParameter.cpp Action.h ActionState.h Action_OrderParameter.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Outtraj.o : Action_Outtraj.cpp Action.h ActionFrameCounter.h ActionState.h Action_Outtraj.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h -Action_PairDist.o : Action_PairDist.cpp Action.h ActionState.h Action_PairDist.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_PairDist.o : Action_PairDist.cpp Action.h ActionState.h Action_PairDist.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Pairwise.o : Action_Pairwise.cpp Action.h ActionFrameCounter.h ActionState.h Action_Pairwise.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h Dimension.h DispatchObject.h ExclusionArray.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h PDBfile.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Principal.o : Action_Principal.cpp Action.h ActionState.h Action_Principal.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Projection.o : Action_Projection.cpp Action.h ActionFrameCounter.h ActionState.h Action_Projection.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Modes.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From b1777544d169583577aea1cf5f964374d9c2b40a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 09:44:06 -0500 Subject: [PATCH 214/285] Add orthogonal image test --- test/Test_Radial/RunTest.sh | 16 ++++++++++++--- test/Test_Radial/WatO-Glu5CD.agr.save | 28 +++++++++++++++++++++++++++ 2 files changed, 41 insertions(+), 3 deletions(-) create mode 100644 test/Test_Radial/WatO-Glu5CD.agr.save diff --git a/test/Test_Radial/RunTest.sh b/test/Test_Radial/RunTest.sh index 7fd48a3583..d82a93aeb4 100755 --- a/test/Test_Radial/RunTest.sh +++ b/test/Test_Radial/RunTest.sh @@ -3,11 +3,14 @@ . ../MasterTest.sh CleanFiles radial.in Radial.agr cRadial.agr WatO-Trp4.agr WatO-Trp4.raw.agr \ - WatO-Trp4.byres.agr WatO-Trp.agr WatO-Trp.volume.agr + WatO-Trp4.byres.agr WatO-Trp.agr WatO-Trp.volume.agr \ + WatO-Glu5CD.agr TESTNAME='Radial test' Requires netcdf maxthreads 10 +INPUT="-i radial.in" + cat > radial.in < radial.in < :5@CD" +@target G0.S0 +@type xy + 0.250 0.000000 + 0.750 0.000000 + 1.250 0.000000 + 1.750 0.000000 + 2.250 0.000000 + 2.750 0.000000 + 3.250 0.809089 + 3.750 1.148470 + 4.250 0.368295 + 4.750 0.568751 + 5.250 0.569132 + 5.750 0.920273 + 6.250 0.535559 + 6.750 0.490499 + 7.250 0.768983 + 7.750 0.728417 + 8.250 0.859430 + 8.750 0.739195 + 9.250 0.767072 + 9.750 0.805504 From eff014fc008480dbbb1a7100b611a752e340c874 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 09:47:49 -0500 Subject: [PATCH 215/285] Change ortho image test so hist max can reflect imaging differences and add no image test --- test/Test_Radial/RunTest.sh | 8 ++-- test/Test_Radial/WatO-Glu5CD.agr.save | 20 ++++++++ test/Test_Radial/noimage.WatO-Glu5CD.agr.save | 48 +++++++++++++++++++ 3 files changed, 73 insertions(+), 3 deletions(-) create mode 100644 test/Test_Radial/noimage.WatO-Glu5CD.agr.save diff --git a/test/Test_Radial/RunTest.sh b/test/Test_Radial/RunTest.sh index d82a93aeb4..14b3bbc1c2 100755 --- a/test/Test_Radial/RunTest.sh +++ b/test/Test_Radial/RunTest.sh @@ -4,7 +4,7 @@ CleanFiles radial.in Radial.agr cRadial.agr WatO-Trp4.agr WatO-Trp4.raw.agr \ WatO-Trp4.byres.agr WatO-Trp.agr WatO-Trp.volume.agr \ - WatO-Glu5CD.agr + WatO-Glu5CD.agr noimage.WatO-Glu5CD.agr TESTNAME='Radial test' Requires netcdf maxthreads 10 @@ -32,14 +32,16 @@ DoTest WatO-Trp4.agr.save WatO-Trp4.byres.agr DoTest WatO-Trp.agr.save WatO-Trp.agr DoTest WatO-Trp.volume.agr.save WatO-Trp.volume.agr -UNITNAME='Radial test, orthogonal imaging' +UNITNAME='Radial test, orthogonal and no imaging' cat > radial.in < :5@CD" +@target G0.S0 +@type xy + 0.250 0.000000 + 0.750 0.000000 + 1.250 0.000000 + 1.750 0.000000 + 2.250 0.000000 + 2.750 0.000000 + 3.250 0.809089 + 3.750 1.148470 + 4.250 0.368295 + 4.750 0.568751 + 5.250 0.569132 + 5.750 0.920273 + 6.250 0.535559 + 6.750 0.490499 + 7.250 0.768983 + 7.750 0.728417 + 8.250 0.859430 + 8.750 0.739195 + 9.250 0.767072 + 9.750 0.805504 + 10.250 0.742431 + 10.750 0.810806 + 11.250 0.849333 + 11.750 0.899177 + 12.250 0.786077 + 12.750 0.948015 + 13.250 0.972652 + 13.750 0.968620 + 14.250 0.967435 + 14.750 1.034145 + 15.250 0.904044 + 15.750 0.920428 + 16.250 0.870066 + 16.750 0.864678 + 17.250 0.890415 + 17.750 0.883236 + 18.250 0.832649 + 18.750 0.813191 + 19.250 0.659817 + 19.750 0.702443 From 36e38c0f23f8a9c1bc6dfa7e815093fa31cb7759 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 09:48:48 -0500 Subject: [PATCH 216/285] Change test name --- test/Test_Radial/RunTest.sh | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/test/Test_Radial/RunTest.sh b/test/Test_Radial/RunTest.sh index 14b3bbc1c2..2a08456133 100755 --- a/test/Test_Radial/RunTest.sh +++ b/test/Test_Radial/RunTest.sh @@ -6,11 +6,12 @@ CleanFiles radial.in Radial.agr cRadial.agr WatO-Trp4.agr WatO-Trp4.raw.agr \ WatO-Trp4.byres.agr WatO-Trp.agr WatO-Trp.volume.agr \ WatO-Glu5CD.agr noimage.WatO-Glu5CD.agr -TESTNAME='Radial test' +TESTNAME='Radial tests' Requires netcdf maxthreads 10 INPUT="-i radial.in" +UNITNAME='Radial test, non-orthogonal imaging' cat > radial.in < Date: Thu, 7 Jan 2021 10:13:33 -0500 Subject: [PATCH 217/285] Use ImageOption for radial --- src/Action_Radial.cpp | 24 +++++++++++------------- src/Action_Radial.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 14 insertions(+), 16 deletions(-) diff --git a/src/Action_Radial.cpp b/src/Action_Radial.cpp index 316f386dc2..c040ac3458 100644 --- a/src/Action_Radial.cpp +++ b/src/Action_Radial.cpp @@ -3,6 +3,7 @@ #include "Action_Radial.h" #include "CpptrajStdio.h" #include "Constants.h" // FOURTHIRDSPI +#include "DistRoutines.h" #ifdef _OPENMP # include #endif @@ -57,7 +58,7 @@ Action::RetType Action_Radial::Init(ArgList& actionArgs, ActionInit& init, int d # endif debug_ = debugIn; // Get Keywords - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); std::string outfilename = actionArgs.GetStringKey("out"); // Default particle density (mols/Ang^3) for water based on 1.0 g/mL density_ = actionArgs.getKeyDouble("density",0.033456); @@ -223,7 +224,7 @@ Action::RetType Action_Radial::Init(ArgList& actionArgs, ActionInit& init, int d mprintf("\tNormalizing based on cell volume.\n"); else mprintf("\tNormalizing using particle density of %f molecules/Ang^3.\n",density_); - if (!image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf("\tImaging disabled.\n"); if (numthreads_ > 1) mprintf("\tParallelizing RDF calculation with %i threads.\n",numthreads_); @@ -322,7 +323,7 @@ Action::RetType Action_Radial::Setup(ActionSetup& setup) { mprintf("Warning: Second mask has no atoms.\n"); return Action::SKIP; } - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); // If not computing center for mask 1 or 2, make the outer loop for distance // calculation correspond to the mask with the most atoms. @@ -396,7 +397,7 @@ Action::RetType Action_Radial::Setup(ActionSetup& setup) { mprintf("\t%i atoms in Mask1, %i atoms in Mask2\n", Mask1_.Nselected(), Mask2_.Nselected()); } - if (image_.ImagingEnabled()) + if (imageOpt_.ImagingEnabled()) mprintf("\tImaging on.\n"); else mprintf("\tImaging off.\n"); @@ -416,7 +417,8 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { # ifdef _OPENMP int mythread; # endif - + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); // Store volume if specified if (useVolume_) volume_ += frm.Frm().BoxCrd().CellVolume(); @@ -437,8 +439,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { for (nmask2 = 0; nmask2 < inner_max; nmask2++) { atom2 = InnerMask_[nmask2]; if (atom1 != atom2) { - D = DIST2( frm.Frm().XYZ(atom1), frm.Frm().XYZ(atom2), - image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + D = DIST2( imageOpt_.ImagingType(), frm.Frm().XYZ(atom1), frm.Frm().XYZ(atom2), frm.Frm().BoxCrd() ); if (D <= maximum2_) { // NOTE: Can we modify the histogram to store D^2? D = sqrt(D); @@ -475,8 +476,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { for (nmask2 = 0; nmask2 < inner_max; nmask2++) { atom2 = InnerMask_[nmask2]; if ( (*currentParm_)[atom1].MolNum() != (*currentParm_)[atom2].MolNum() ) { - D = DIST2( frm.Frm().XYZ(atom1), frm.Frm().XYZ(atom2), - image_.ImageType(), frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + D = DIST2( imageOpt_.ImagingType(), frm.Frm().XYZ(atom1), frm.Frm().XYZ(atom2), frm.Frm().BoxCrd()); if (D <= maximum2_) { // NOTE: Can we modify the histogram to store D^2? D = sqrt(D); @@ -513,8 +513,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { { if (site1 != *site2) { Vec3 com2 = frm.Frm().VGeometricCenter( *site2 ); - D = DIST2(com1.Dptr(), com2.Dptr(), image_.ImageType(), - frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + D = DIST2(imageOpt_.ImagingType(), com1.Dptr(), com2.Dptr(), frm.Frm().BoxCrd()); if (D <= maximum2_) { D = sqrt(D); //mprintf("MASKLOOP: %10i %10i %10.4f\n",atom1,atom2,D); @@ -545,8 +544,7 @@ Action::RetType Action_Radial::DoAction(int frameNum, ActionFrame& frm) { # endif for (nmask2 = 0; nmask2 < mask2_max; nmask2++) { atom2 = InnerMask_[nmask2]; - D = DIST2(coord_center.Dptr(), frm.Frm().XYZ(atom2), image_.ImageType(), - frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + D = DIST2(imageOpt_.ImagingType(), coord_center.Dptr(), frm.Frm().XYZ(atom2), frm.Frm().BoxCrd()); if (D <= maximum2_) { // NOTE: Can we modify the histogram to store D^2? D = sqrt(D); diff --git a/src/Action_Radial.h b/src/Action_Radial.h index 0c255348b3..24e83df6b3 100644 --- a/src/Action_Radial.h +++ b/src/Action_Radial.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_RADIAL_H #define INC_ACTION_RADIAL_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" /// Calculate the radial distribution (pair correlation) function. class Action_Radial: public Action { public: @@ -25,7 +25,7 @@ class Action_Radial: public Action { # ifdef _OPENMP bool threadsCombined_; ///< True if CombineRdfThreads() has been called. # endif - ImagedAction image_; ///< Image routines. + ImageOption imageOpt_; ///< Used to decide if imaging should be used. Iarray RDF_; ///< Hold bin counts. std::vector rdf_thread_; ///< Hold bin count on each thread. AtomMask Mask1_; ///< Atoms to calculate RDF for. diff --git a/src/cpptrajdepend b/src/cpptrajdepend index d34dc09f49..3ab22d829c 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -63,7 +63,7 @@ Action_Principal.o : Action_Principal.cpp Action.h ActionState.h Action_Principa Action_Projection.o : Action_Projection.cpp Action.h ActionFrameCounter.h ActionState.h Action_Projection.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_MatrixDbl.h DataSet_Modes.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Pucker.o : Action_Pucker.cpp Action.h ActionState.h Action_Pucker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Radgyr.o : Action_Radgyr.cpp Action.h ActionState.h Action_Radgyr.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Radial.o : Action_Radial.cpp Action.h ActionState.h Action_Radial.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Radial.o : Action_Radial.cpp Action.h ActionState.h Action_Radial.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Remap.o : Action_Remap.cpp Action.h ActionState.h ActionTopWriter.h Action_Remap.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h ActionState.h ActionTopWriter.h Action_ReplicateCell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h From 97cac262b700f4c12ceaecb40fa3a43a2739be55 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 10:18:33 -0500 Subject: [PATCH 218/285] Have randomizeions use ImageOption --- src/Action_RandomizeIons.cpp | 15 ++++++++------- src/Action_RandomizeIons.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 11 insertions(+), 10 deletions(-) diff --git a/src/Action_RandomizeIons.cpp b/src/Action_RandomizeIons.cpp index d7b9fb3eac..d3b85ae9ea 100644 --- a/src/Action_RandomizeIons.cpp +++ b/src/Action_RandomizeIons.cpp @@ -1,6 +1,7 @@ #include // sqrt #include "Action_RandomizeIons.h" #include "CpptrajStdio.h" +#include "DistRoutines.h" // CONSTRUCTOR Action_RandomizeIons::Action_RandomizeIons() : @@ -28,7 +29,7 @@ Action::RetType Action_RandomizeIons::Init(ArgList& actionArgs, ActionInit& init if (ions_.SetMaskString( ionmask )) return Action::ERR; // Get Keywords - image_.InitImaging( !actionArgs.hasKey("noimage") ); + imageOpt_.InitImaging( !actionArgs.hasKey("noimage") ); int seed = actionArgs.getKeyInt("seed", -1); overlap_ = actionArgs.getKeyDouble("overlap", 3.5); min_ = actionArgs.getKeyDouble("by", 3.5); @@ -48,7 +49,7 @@ Action::RetType Action_RandomizeIons::Init(ArgList& actionArgs, ActionInit& init if (around_.MaskStringSet()) mprintf("\tNo ion can get closer than %.2f angstroms to atoms in mask '%s'\n", sqrt( min_ ), around_.MaskString()); - if (!image_.UseImage()) + if (!imageOpt_.UseImage()) mprintf("\tImaging of the coordinates will not be performed.\n"); if (seed > 0) mprintf("\tRandom number generator seed is %i\n", seed); @@ -109,7 +110,7 @@ Action::RetType Action_RandomizeIons::Setup(ActionSetup& setup) { solvMols_.push_back( Mol->MolUnit() ); } } - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); // Allocate solvent molecule considered for swap mask solvent_.resize( solvMols_.size() ); @@ -118,6 +119,8 @@ Action::RetType Action_RandomizeIons::Setup(ActionSetup& setup) { // Action_RandomizeIons::DoAction() Action::RetType Action_RandomizeIons::DoAction(int frameNum, ActionFrame& frm) { + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); // Loop over all solvent molecules and mark those that are too close to the solute int n_active_solvent = 0; for (unsigned int idx = 0; idx != solvMols_.size(); idx++) { @@ -128,8 +131,7 @@ Action::RetType Action_RandomizeIons::DoAction(int frameNum, ActionFrame& frm) { const double* solventXYZ = frm.Frm().XYZ( solvMols_[idx].Front() ); for (AtomMask::const_iterator atom = around_.begin(); atom != around_.end(); ++atom) { - double dist = DIST2( solventXYZ, frm.Frm().XYZ(*atom), image_.ImageType(), - frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + double dist = DIST2( imageOpt_.ImagingType(), solventXYZ, frm.Frm().XYZ(*atom), frm.Frm().BoxCrd() ); if (dist < min_) { solvent_[idx] = false; //mprintf("RANDOMIZEIONS: water %i only %.2f ang from around @%i\n", @@ -174,8 +176,7 @@ Action::RetType Action_RandomizeIons::DoAction(int frameNum, ActionFrame& frm) { for (AtomMask::const_iterator ion2 = ions_.begin(); ion2 != ions_.end(); ++ion2) { if (*ion1 != *ion2) { - double dist = DIST2( solventXYZ, frm.Frm().XYZ(*ion2), image_.ImageType(), - frm.Frm().BoxCrd(), frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + double dist = DIST2( imageOpt_.ImagingType(), solventXYZ, frm.Frm().XYZ(*ion2), frm.Frm().BoxCrd() ); if (dist < overlap_) { // This solvent mol is too close to another ion. solvent_[idx] = false; diff --git a/src/Action_RandomizeIons.h b/src/Action_RandomizeIons.h index ab6bc51693..5d31049f99 100644 --- a/src/Action_RandomizeIons.h +++ b/src/Action_RandomizeIons.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_RANDOMIZEIONS_H #define INC_ACTION_RANDOMIZEIONS_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "Random.h" /// Used to randomize ion positions by swapping with solvent molecules. class Action_RandomizeIons : public Action { @@ -15,7 +15,7 @@ class Action_RandomizeIons : public Action { Action::RetType DoAction(int, ActionFrame&); void Print() {} - ImagedAction image_; ///< Imaging routines. + ImageOption imageOpt_; ///< Used to determine if imaging should be used. Random_Number RN_; ///< Random number generator. AtomMask ions_; ///< Mask of ions to be moved. AtomMask around_; ///< The 'around' mask (region of space for ions to avoid) diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 3ab22d829c..7bbe2e55d9 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -64,7 +64,7 @@ Action_Projection.o : Action_Projection.cpp Action.h ActionFrameCounter.h Action Action_Pucker.o : Action_Pucker.cpp Action.h ActionState.h Action_Pucker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Radgyr.o : Action_Radgyr.cpp Action.h ActionState.h Action_Radgyr.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Radial.o : Action_Radial.cpp Action.h ActionState.h Action_Radial.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Remap.o : Action_Remap.cpp Action.h ActionState.h ActionTopWriter.h Action_Remap.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h ActionState.h ActionTopWriter.h Action_ReplicateCell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Rmsd.o : Action_Rmsd.cpp Action.h ActionState.h Action_Rmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 6c0ad169afd9ef04123be5da15c4b2d14d9ed798 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 10:21:00 -0500 Subject: [PATCH 219/285] replicatecell does not need ImagedAction --- src/Action_ReplicateCell.cpp | 9 +++------ src/Action_ReplicateCell.h | 2 -- src/cpptrajdepend | 4 ++-- 3 files changed, 5 insertions(+), 10 deletions(-) diff --git a/src/Action_ReplicateCell.cpp b/src/Action_ReplicateCell.cpp index e05b66a50d..398e99395f 100644 --- a/src/Action_ReplicateCell.cpp +++ b/src/Action_ReplicateCell.cpp @@ -33,8 +33,6 @@ static inline int toDigit(char c) { // Action_ReplicateCell::Init() Action::RetType Action_ReplicateCell::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { - // Require imaging. - image_.InitImaging( true ); // Set up output traj std::string trajfilename = actionArgs.GetStringKey("out"); topWriter_.InitTopWriter( actionArgs, "replicated cell", debugIn ); @@ -135,10 +133,9 @@ Action::RetType Action_ReplicateCell::Setup(ActionSetup& setup) { mprintf("Warning: One or both masks have no atoms.\n"); return Action::SKIP; } - // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (!image_.ImagingEnabled()) { - mprintf("Warning: Imaging cannot be performed for topology %s\n", setup.Top().c_str()); + // Check unit cell info for this parm + if (!setup.CoordInfo().TrajBox().HasBox()) { + mprintf("Warning: No box info, cannot replica cell for topology %s\n", setup.Top().c_str()); return Action::SKIP; } // Create combined topology. diff --git a/src/Action_ReplicateCell.h b/src/Action_ReplicateCell.h index 05aa3d6ea8..fef43d4b85 100644 --- a/src/Action_ReplicateCell.h +++ b/src/Action_ReplicateCell.h @@ -1,7 +1,6 @@ #ifndef INC_ACTION_REPLICATECELL_H #define INC_ACTION_REPLICATECELL_H #include "Action.h" -#include "ImagedAction.h" #include "Trajout_Single.h" #include "ActionTopWriter.h" // Forward declares @@ -18,7 +17,6 @@ class Action_ReplicateCell: public Action { Action::RetType DoAction(int, ActionFrame&); void Print() {} - ImagedAction image_; ///< Imaging routines typedef std::vector Iarray; Iarray directionArray_; ///< Array of directions to replicate (x,y,z) ActionTopWriter topWriter_; ///< Used to write replicated cell topology diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 7bbe2e55d9..6a3cb6043d 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -64,9 +64,9 @@ Action_Projection.o : Action_Projection.cpp Action.h ActionFrameCounter.h Action Action_Pucker.o : Action_Pucker.cpp Action.h ActionState.h Action_Pucker.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TorsionRoutines.h TypeNameHolder.h Unit.h Vec3.h Action_Radgyr.o : Action_Radgyr.cpp Action.h ActionState.h Action_Radgyr.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Radial.o : Action_Radial.cpp Action.h ActionState.h Action_Radial.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_RandomizeIons.o : Action_RandomizeIons.cpp Action.h ActionState.h Action_RandomizeIons.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Remap.o : Action_Remap.cpp Action.h ActionState.h ActionTopWriter.h Action_Remap.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h ActionState.h ActionTopWriter.h Action_ReplicateCell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h +Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h ActionState.h ActionTopWriter.h Action_ReplicateCell.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OutputTrajCommon.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TrajectoryFile.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h Action_Rmsd.o : Action_Rmsd.cpp Action.h ActionState.h Action_Rmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Rotate.o : Action_Rotate.cpp Action.h ActionState.h Action_Rotate.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_RunningAvg.o : Action_RunningAvg.cpp Action.h ActionState.h Action_RunningAvg.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 4a386d1386003adb4f14da1da0408035d03876e1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 11:41:24 -0500 Subject: [PATCH 220/285] Remove debug info. Use const double* instead of vec --- src/Action_LIE.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/Action_LIE.cpp b/src/Action_LIE.cpp index d4690d663a..fd2b21426d 100644 --- a/src/Action_LIE.cpp +++ b/src/Action_LIE.cpp @@ -150,13 +150,13 @@ double Action_LIE::Calculate_LJ(Frame const& frameIn, Topology const& parmIn) co maskatom1 != mask1_end; maskatom1++) { int crdidx1 = (*maskatom1) * 3; // index into coordinate array - Vec3 atm1 = Vec3(frameIn.CRD(crdidx1)); + const double* atm1 = frameIn.CRD(crdidx1); for (AtomMask::const_iterator maskatom2 = Mask2_.begin(); maskatom2 != mask2_end; maskatom2++) { int crdidx2 = (*maskatom2) * 3; // index into coordinate array - Vec3 atm2 = Vec3(frameIn.CRD(crdidx2)); + const double* atm2 = frameIn.CRD(crdidx2); // Get imaged distance double dist2 = DIST2(imageOpt_.ImagingType(), atm1, atm2, frameIn.BoxCrd()); @@ -182,13 +182,13 @@ double Action_LIE::Calculate_Elec(Frame const& frameIn) const { maskatom1 != mask1_end; maskatom1++) { int crdidx1 = (*maskatom1) * 3; // index into coordinate array - Vec3 atm1 = Vec3(frameIn.CRD(crdidx1)); + const double* atm1 = frameIn.CRD(crdidx1); for (AtomMask::const_iterator maskatom2 = Mask2_.begin(); maskatom2 != mask2_end; maskatom2++) { int crdidx2 = (*maskatom2) * 3; // index into coordinate array - Vec3 atm2 = Vec3(frameIn.CRD(crdidx2)); + const double* atm2 = frameIn.CRD(crdidx2); // Get imaged distance double dist2 = DIST2(imageOpt_.ImagingType(), atm1, atm2, frameIn.BoxCrd()); @@ -208,7 +208,7 @@ double Action_LIE::Calculate_Elec(Frame const& frameIn) const { Action::RetType Action_LIE::DoAction(int frameNum, ActionFrame& frm) { if (imageOpt_.ImagingEnabled()) { imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); - mprintf("DEBUG: Image type is %i\n", (int)imageOpt_.ImagingType()); + //mprintf("DEBUG: Image type is %i\n", (int)imageOpt_.ImagingType()); } if (doelec_) { double e = Calculate_Elec(frm.Frm()); From ba9ad90fd3f24273bfada3cdf39140eb49e060be Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 11:41:47 -0500 Subject: [PATCH 221/285] Use ImageOption for spam. Use const double* instead of Vec3 --- src/Action_Spam.cpp | 21 +++++++++------------ src/Action_Spam.h | 4 ++-- src/cpptrajdepend | 2 +- 3 files changed, 12 insertions(+), 15 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index cc818f4bd4..8c60d1c419 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -105,7 +105,7 @@ Action::RetType Action_Spam::Init(ArgList& actionArgs, ActionInit& init, int deb # endif debug_ = debugIn; // Always use imaged distances - image_.InitImaging(true); + imageOpt_.InitImaging(true); // This is needed everywhere in this function scope std::string peaksname; @@ -281,10 +281,10 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { return Action::ERR; } // Set up imaging info for this parm - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); // SANITY CHECK - imaging should always be active. - if (!image_.ImagingEnabled()) { - mprinterr("Interal Error: Imaging info not properly set up for Action_Spam\n"); + if (!imageOpt_.ImagingEnabled()) { + mprinterr("Error: Imaging not possible for %s; required for SPAM.\n"); return Action::ERR; } // Set up the solvent_residues_ vector @@ -351,6 +351,8 @@ int Action_Spam::SetupParms(Topology const& ParmIn) { // Action_Spam::DoAction() Action::RetType Action_Spam::DoAction(int frameNum, ActionFrame& frm) { Nframes_++; + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); // Check that our box is still big enough... overflow_ = overflow_ || frm.Frm().BoxCrd().Param(Box::X) < doublecut_ || frm.Frm().BoxCrd().Param(Box::Y) < doublecut_ || @@ -492,17 +494,12 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { // Now loop through all atoms in the residue and loop through the pairlist to // get the energies for (int i = res.FirstAtom(); i < res.LastAtom(); i++) { - Vec3 atm1 = Vec3(frameIn.XYZ(i)); + const double* atm1 = frameIn.XYZ(i); for (int j = 0; j < CurrentParm_->Natom(); j++) { if (j >= res.FirstAtom() && j < res.LastAtom()) continue; - Vec3 atm2 = Vec3(frameIn.XYZ(j)); - double dist2; + const double* atm2 = frameIn.XYZ(j); // Get imaged distance - switch( image_.ImageType() ) { - case NONORTHO : dist2 = DIST2_ImageNonOrtho(atm1, atm2, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell()); break; - case ORTHO : dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); break; - default : dist2 = DIST2_NoImage(atm1, atm2); break; - } + double dist2 = DIST2( imageOpt_.ImagingType(), atm1, atm2, frameIn.BoxCrd() ); if (dist2 < cut2_) { double qiqj = atom_charge_[i] * atom_charge_[j]; NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); diff --git a/src/Action_Spam.h b/src/Action_Spam.h index 6234655b59..de394fbfd0 100644 --- a/src/Action_Spam.h +++ b/src/Action_Spam.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_SPAM_H #define INC_ACTION_SPAM_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" #include "Vec3.h" #include "Timer.h" #include "PairList.h" @@ -62,7 +62,7 @@ class Action_Spam: public Action { int debug_; FxnType Inside_; ///< Function for determining if water is inside peak. - ImagedAction image_; ///< Imaging routines. + ImageOption imageOpt_; ///< Used to determine if imaging should be used. PairList pairList_; ///< Atom pair list (purewater_ only) Iarray watidx_; ///< Hold water index for each atom (starting from 0). std::string solvname_; ///< Name of the solvent residues diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 6a3cb6043d..5491c3bd9d 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -73,7 +73,7 @@ Action_RunningAvg.o : Action_RunningAvg.cpp Action.h ActionState.h Action_Runnin Action_STFC_Diffusion.o : Action_STFC_Diffusion.cpp Action.h ActionState.h Action_STFC_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Scale.o : Action_Scale.cpp Action.h ActionState.h Action_Scale.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_SetVelocity.o : Action_SetVelocity.cpp Action.h ActionState.h Action_SetVelocity.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h Constraints.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_Spam.o : Action_Spam.cpp Action.h ActionState.h Action_Spam.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector_Scalar.h DataSet_double.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h HistBin.h ImageOption.h ImagedAction.h KDE.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_Spam.o : Action_Spam.cpp Action.h ActionState.h Action_Spam.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector_Scalar.h DataSet_double.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h HistBin.h ImageOption.h KDE.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Strip.o : Action_Strip.cpp Action.h ActionState.h ActionTopWriter.h Action_Strip.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Surf.o : Action_Surf.cpp Action.h ActionState.h Action_Surf.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h CharMask.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_SymmetricRmsd.o : Action_SymmetricRmsd.cpp Action.h ActionState.h Action_SymmetricRmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h Hungarian.h ImageOption.h MapAtom.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h From 6bc9a848171ef0ddb98b73b5945e787491c2dec7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 13:01:25 -0500 Subject: [PATCH 222/285] Use ImageOption for stfc diffusion --- src/Action_STFC_Diffusion.cpp | 17 +++++++---------- src/Action_STFC_Diffusion.h | 4 ++-- src/cpptrajdepend | 4 ++-- 3 files changed, 11 insertions(+), 14 deletions(-) diff --git a/src/Action_STFC_Diffusion.cpp b/src/Action_STFC_Diffusion.cpp index f3fe8bcead..0c44e32676 100644 --- a/src/Action_STFC_Diffusion.cpp +++ b/src/Action_STFC_Diffusion.cpp @@ -94,7 +94,7 @@ Action::RetType Action_STFC_Diffusion::Init(ArgList& actionArgs, ActionInit& ini } calcType_ = DIST; // See if imaging is to be performed. - image_.InitImaging( !(actionArgs.hasKey("noimage")) ); + imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); } else if (actionArgs.Contains("lower")) { mprinterr("Error: 'lower' requires 'mask2'\n"); return Action::ERR; @@ -123,7 +123,7 @@ Action::RetType Action_STFC_Diffusion::Init(ArgList& actionArgs, ActionInit& ini else if (calcType_ == DIST) { mprintf("\t\tAtoms in mask 2 (%s) in the range %.3f to %.3f Angstrom will be used\n", mask2_.MaskString(), lcut, ucut); - if (image_.UseImage()) + if (imageOpt_.UseImage()) mprintf("\t\tDistances will be imaged.\n"); else mprintf("\t\tDistances will not be imaged.\n"); @@ -175,8 +175,8 @@ Action::RetType Action_STFC_Diffusion::Setup(ActionSetup& setup) { return Action::ERR; } // Set up imaging info - image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); - if (image_.ImagingEnabled()) + imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) mprintf("\tImaging distances.\n"); else mprintf("\tImaging off.\n"); @@ -326,7 +326,8 @@ void Action_STFC_Diffusion::calculateMSD(const double* XYZ, int idx1, int idx2, // Action_STFC_Diffusion::DoAction() Action::RetType Action_STFC_Diffusion::DoAction(int frameNum, ActionFrame& frm) { double Time, average, avgx, avgy, avgz; - + if (imageOpt_.ImagingEnabled()) + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); // ----- Load initial frame if necessary ------- if ( initialxyz_.empty() ) { //mprintf("DEBUG: Initial frame is empty, mode %i\n", (int)calcType_); @@ -423,11 +424,7 @@ Action::RetType Action_STFC_Diffusion::DoAction(int frameNum, ActionFrame& frm) for ( AtomMask::const_iterator atom2 = mask2_.begin(); atom2 != mask2_.end(); ++atom2) { const double* XYZ2 = frm.Frm().XYZ(*atom2); - switch ( image_.ImageType() ) { - case NONORTHO: dist2 = DIST2_ImageNonOrtho(XYZ1, XYZ2, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); break; - case ORTHO: dist2 = DIST2_ImageOrtho(XYZ1, XYZ2, frm.Frm().BoxCrd()); break; - case NOIMAGE: dist2 = DIST2_NoImage(XYZ1, XYZ2); break; - } + dist2 = DIST2( imageOpt_.ImagingType(), XYZ1, XYZ2, frm.Frm().BoxCrd() ); // Find minimum distance. if (dist2 < minDist) { minDist = dist2; diff --git a/src/Action_STFC_Diffusion.h b/src/Action_STFC_Diffusion.h index fbe752241c..917c82ed6e 100644 --- a/src/Action_STFC_Diffusion.h +++ b/src/Action_STFC_Diffusion.h @@ -1,7 +1,7 @@ #ifndef INC_ACTION_STFC_DIFFUSION_H #define INC_ACTION_STFC_DIFFUSION_H #include "Action.h" -#include "ImagedAction.h" +#include "ImageOption.h" /** \author Hannes H. Loeffler * \author C++ adaptation by Daniel R. Roe */ @@ -45,6 +45,6 @@ class Action_STFC_Diffusion : public Action { Darray dSum2_; std::vector nInside_; int elapsedFrames_; - ImagedAction image_; ///< Imaging routines. + ImageOption imageOpt_; ///< Used to determine if distances should be imaged. }; #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 5491c3bd9d..08c61b7e18 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -70,7 +70,7 @@ Action_ReplicateCell.o : Action_ReplicateCell.cpp Action.h ActionFrameCounter.h Action_Rmsd.o : Action_Rmsd.cpp Action.h ActionState.h Action_Rmsd.h ArgList.h ArrayIterator.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h ComplexArray.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceAction.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Rotate.o : Action_Rotate.cpp Action.h ActionState.h Action_Rotate.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mat3x3.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_RunningAvg.o : Action_RunningAvg.cpp Action.h ActionState.h Action_RunningAvg.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h -Action_STFC_Diffusion.o : Action_STFC_Diffusion.cpp Action.h ActionState.h Action_STFC_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h ImagedAction.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h +Action_STFC_Diffusion.o : Action_STFC_Diffusion.cpp Action.h ActionState.h Action_STFC_Diffusion.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h ImageOption.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Scale.o : Action_Scale.cpp Action.h ActionState.h Action_Scale.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_SetVelocity.o : Action_SetVelocity.cpp Action.h ActionState.h Action_SetVelocity.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h Constraints.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Random.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h Action_Spam.o : Action_Spam.cpp Action.h ActionState.h Action_Spam.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataIO.h DataIO_Peaks.h DataSet.h DataSetList.h DataSet_1D.h DataSet_Coords.h DataSet_Coords_REF.h DataSet_Mesh.h DataSet_Vector_Scalar.h DataSet_double.h Dimension.h DispatchObject.h DistRoutines.h FileIO.h FileName.h FileTypes.h Frame.h HistBin.h ImageOption.h KDE.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h OnlineVarT.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h Spline.h StringRoutines.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h @@ -160,7 +160,7 @@ Cluster_ReadInfo.o : Cluster_ReadInfo.cpp ArgList.h ArrayIterator.h AssociatedDa Cmd.o : Cmd.cpp Cmd.h DispatchObject.h CmdInput.o : CmdInput.cpp CmdInput.h StringRoutines.h CmdList.o : CmdList.cpp Cmd.h CmdList.h DispatchObject.h -Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h DistRoutines.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h ImagedAction.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h +Command.o : Command.cpp Action.h ActionFrameCounter.h ActionList.h ActionState.h ActionTopWriter.h Action_Align.h Action_Angle.h Action_AreaPerMol.h Action_AtomMap.h Action_AtomicCorr.h Action_AtomicFluct.h Action_AutoImage.h Action_Average.h Action_Bounds.h Action_Box.h Action_Center.h Action_Channel.h Action_CheckChirality.h Action_CheckStructure.h Action_Closest.h Action_ClusterDihedral.h Action_Contacts.h Action_CreateCrd.h Action_CreateReservoir.h Action_DNAionTracker.h Action_DSSP.h Action_Density.h Action_Diffusion.h Action_Dihedral.h Action_DihedralRMS.h Action_Dipole.h Action_DistRmsd.h Action_Distance.h Action_Energy.h Action_Esander.h Action_FilterByData.h Action_FixAtomOrder.h Action_FixImagedBonds.h Action_GIST.h Action_Grid.h Action_GridFreeEnergy.h Action_HydrogenBond.h Action_Image.h Action_InfraredSpectrum.h Action_Jcoupling.h Action_LESsplit.h Action_LIE.h Action_LipidOrder.h Action_MakeStructure.h Action_Mask.h Action_Matrix.h Action_MinImage.h Action_Molsurf.h Action_MultiDihedral.h Action_MultiVector.h Action_NAstruct.h Action_NMRrst.h Action_NativeContacts.h Action_OrderParameter.h Action_Outtraj.h Action_PairDist.h Action_Pairwise.h Action_Principal.h Action_Projection.h Action_Pucker.h Action_Radgyr.h Action_Radial.h Action_RandomizeIons.h Action_Remap.h Action_ReplicateCell.h Action_Rmsd.h Action_Rotate.h Action_RunningAvg.h Action_STFC_Diffusion.h Action_Scale.h Action_SetVelocity.h Action_Spam.h Action_Strip.h Action_Surf.h Action_SymmetricRmsd.h Action_Temperature.h Action_Time.h Action_Translate.h Action_Unstrip.h Action_Unwrap.h Action_Vector.h Action_VelocityAutoCorr.h Action_Volmap.h Action_Volume.h Action_Watershell.h Action_XtalSymm.h Analysis.h AnalysisList.h AnalysisState.h Analysis_AmdBias.h Analysis_AutoCorr.h Analysis_Average.h Analysis_Clustering.h Analysis_ConstantPHStats.h Analysis_Corr.h Analysis_CrankShaft.h Analysis_CrdFluct.h Analysis_CrossCorr.h Analysis_CurveFit.h Analysis_Divergence.h Analysis_EvalPlateau.h Analysis_FFT.h Analysis_HausdorffDistance.h Analysis_Hist.h Analysis_IRED.h Analysis_Integrate.h Analysis_KDE.h Analysis_Lifetime.h Analysis_LowestCurve.h Analysis_Matrix.h Analysis_MeltCurve.h Analysis_Modes.h Analysis_MultiHist.h Analysis_Multicurve.h Analysis_Overlap.h Analysis_PhiPsi.h Analysis_Regression.h Analysis_RemLog.h Analysis_Rms2d.h Analysis_RmsAvgCorr.h Analysis_Rotdif.h Analysis_RunningAvg.h Analysis_Slope.h Analysis_Spline.h Analysis_State.h Analysis_Statistics.h Analysis_TI.h Analysis_Timecorr.h Analysis_VectorMath.h Analysis_Wavelet.h ArgList.h Array1D.h ArrayIterator.h AssociatedData.h Atom.h AtomMap.h AtomMask.h AtomType.h AxisType.h BaseIOtype.h Box.h BoxArgs.h BufferedLine.h CharMask.h ClusterDist.h ClusterList.h ClusterMap.h ClusterNode.h ClusterSieve.h Cmd.h CmdInput.h CmdList.h Command.h CompactFrameArray.h ComplexArray.h Constants.h Constraints.h ControlBlock.h ControlBlock_For.h CoordinateInfo.h Corr.h Cph.h CpptrajFile.h CpptrajState.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_1D.h DataSet_2D.h DataSet_3D.h DataSet_Cmatrix.h DataSet_Coords.h DataSet_Coords_CRD.h DataSet_Coords_REF.h DataSet_GridFlt.h DataSet_Mat3x3.h DataSet_MatrixDbl.h DataSet_MatrixFlt.h DataSet_Mesh.h DataSet_Modes.h DataSet_RemLog.h DataSet_Vector.h DataSet_double.h DataSet_float.h DataSet_integer.h DataSet_integer_mem.h DataSet_pH.h DataSet_string.h Deprecated.h DihedralSearch.h Dimension.h DispatchObject.h Energy.h Energy_Sander.h EnsembleIn.h EnsembleOutList.h ExclusionArray.h Exec.h Exec_AddMissingRes.h Exec_Analyze.h Exec_Calc.h Exec_CatCrd.h Exec_Change.h Exec_ClusterMap.h Exec_CombineCoords.h Exec_Commands.h Exec_CompareTop.h Exec_CrdAction.h Exec_CrdOut.h Exec_CreateSet.h Exec_DataFile.h Exec_DataFilter.h Exec_DataSetCmd.h Exec_Emin.h Exec_GenerateAmberRst.h Exec_Graft.h Exec_Help.h Exec_LoadCrd.h Exec_LoadTraj.h Exec_ParallelAnalysis.h Exec_ParmBox.h Exec_ParmSolvent.h Exec_ParmStrip.h Exec_ParmWrite.h Exec_PermuteDihedrals.h Exec_Precision.h Exec_PrepareForLeap.h Exec_PrintData.h Exec_ReadData.h Exec_ReadEnsembleData.h Exec_ReadInput.h Exec_RotateDihedral.h Exec_RunAnalysis.h Exec_ScaleDihedralK.h Exec_SequenceAlign.h Exec_Set.h Exec_Show.h Exec_SortEnsembleData.h Exec_SplitCoords.h Exec_System.h Exec_Top.h Exec_Traj.h Exec_UpdateParameters.h Exec_ViewRst.h FileIO.h FileName.h FileTypes.h Frame.h FramePtrArray.h Grid.h GridAction.h GridBin.h HistBin.h Hungarian.h ImageOption.h ImageTypes.h InputTrajCommon.h MapAtom.h MaskArray.h MaskToken.h Matrix.h Matrix_3x3.h MetaData.h Molecule.h NameType.h NetcdfFile.h OnlineVarT.h OutputTrajCommon.h PDBfile.h PairList.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h PubFFT.h RPNcalc.h Random.h Range.h ReferenceAction.h ReferenceFrame.h RemdReservoirNC.h ReplicaDimArray.h ReplicaInfo.h Residue.h Segment.h Spline.h SplineFxnTable.h StructureCheck.h SymbolExporting.h SymmetricRmsdCalc.h TextFormat.h Timer.h Topology.h TrajFrameCounter.h TrajectoryFile.h Trajin.h TrajinList.h TrajoutList.h Trajout_Single.h TypeNameHolder.h Unit.h Vec3.h cuda_kernels/GistCudaSetup.cuh molsurf.h CompactFrameArray.o : CompactFrameArray.cpp Box.h CompactFrameArray.h CoordinateInfo.h CpptrajStdio.h Matrix_3x3.h Parallel.h ReplicaDimArray.h Vec3.h ComplexArray.o : ComplexArray.cpp ArrayIterator.h ComplexArray.h Constraints.o : Constraints.cpp ArgList.h Atom.h AtomMask.h AtomType.h Box.h CharMask.h Constants.h Constraints.h CoordinateInfo.h CpptrajStdio.h FileName.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h From e30bd3b5488ee878a5ef95f9f8b5413586fabe4b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 13:03:28 -0500 Subject: [PATCH 223/285] Remove deprecated ImagedAction and ImagingType --- src/DistRoutines.cpp | 12 ------------ src/DistRoutines.h | 10 ++++------ src/ImagedAction.h | 35 ----------------------------------- 3 files changed, 4 insertions(+), 53 deletions(-) delete mode 100644 src/ImagedAction.h diff --git a/src/DistRoutines.cpp b/src/DistRoutines.cpp index 72a7f85cae..767280d3e7 100644 --- a/src/DistRoutines.cpp +++ b/src/DistRoutines.cpp @@ -390,18 +390,6 @@ double DIST_NoImage( Vec3 const& a1, Vec3 const& a2 ) { return sqrt( vec.Magnitude2() ); } -/// \return Distance squared with optional imaging TODO deprecate this function -double DIST2(const double* a1, const double* a2, ImagingType itype, - Box const& box, Matrix_3x3 const& ucell, Matrix_3x3 const& recip) -{ - if (itype==NOIMAGE) - return DIST2_NoImage( a1, a2 ); - else if (itype==ORTHO) - return DIST2_ImageOrtho( a1, a2, box ); - else // NONORTHO - return DIST2_ImageNonOrtho( a1, a2, ucell, recip ); -} - /** \return Distance squared using either minimum-image convention or no imaging. */ double DIST2(ImageOption::Type itype, const double* a1, const double* a2, Box const& box) { /* if (imagingEnabled) { diff --git a/src/DistRoutines.h b/src/DistRoutines.h index 6d790f5b0b..8a0acf9c0a 100644 --- a/src/DistRoutines.h +++ b/src/DistRoutines.h @@ -7,30 +7,28 @@ class Box; /*! \file DistRoutines.h \brief A collection of routines used to calculate distance. */ -// TODO: Deprecate ImagingType, just use Box::Is_X_Aligned_Ortho() -/// Potential imaging types -enum ImagingType { NOIMAGE=0, ORTHO, NONORTHO }; /// \return Vector representing minimum imaged distance between two points. Vec3 MinImagedVec(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); + /// \return Distance squared between points in fractional space, general unit cell imaging. double DIST2_ImageNonOrthoRecip(Vec3 const&, Vec3 const&, double, int*, Matrix_3x3 const&); /// \return Distance squared between points in Cartesian space, general unit cell imaging. double DIST2_ImageNonOrtho(Vec3 const&, Vec3 const&, Matrix_3x3 const&, Matrix_3x3 const&); /// \return Distance squared between points in Cartesian space, general unit cell imaging. double DIST2_ImageNonOrtho(const double*, const double*, Matrix_3x3 const&, Matrix_3x3 const&); + /// \return Distance squared, X-aligned and orthogonal imaging. double DIST2_ImageOrtho(const double*, const double*, Box const&); /// \return Distance squared, X-aligned and orthogonal imaging. double DIST2_ImageOrtho(Vec3 const&, Vec3 const&, Box const&); + /// \return Distance squared, no imaging. double DIST2_NoImage(const double*, const double*); /// \return Distance squared, no imaging double DIST2_NoImage( Vec3 const&, Vec3 const& ); /// \return Distance, no imaging. double DIST_NoImage( Vec3 const&, Vec3 const& ); -/// \return Distance squared, optionally imaged. -double DIST2(const double*, const double*, ImagingType, Box const&, // TODO deprecate this version - Matrix_3x3 const&, Matrix_3x3 const&); + /// \return Distance squared using minimum-image convention or no imaging. double DIST2(ImageOption::Type, const double*, const double*, Box const&); // \return Distance squared using minimum-image convention or no imaging. diff --git a/src/ImagedAction.h b/src/ImagedAction.h deleted file mode 100644 index f54132e1ec..0000000000 --- a/src/ImagedAction.h +++ /dev/null @@ -1,35 +0,0 @@ -#ifndef INC_IMAGEDACTION_H -#define INC_IMAGEDACTION_H -#include "DistRoutines.h" -// TODO: Add ucell and recip to here -class ImagedAction { - public: - ImagedAction() : imageType_(NOIMAGE), useImage_(false) {} - - void InitImaging( bool imageIn ) { useImage_ = imageIn; } - - void SetupImaging( Box::BoxType parmboxtype ) { - if (!useImage_) - // Imaging disabled - imageType_ = NOIMAGE; - else { - if (parmboxtype == Box::NOBOX) { - imageType_ = NOIMAGE; - //if (debug>0) - // mprintf(" Warning: No box info in %s, disabling imaging.\n",currentParm->c_str()); - } else if (parmboxtype == Box::ORTHO) - imageType_ = ORTHO; - else - imageType_ = NONORTHO; - } - } - - /// Return true if imaging is currently enabled. - bool ImagingEnabled() const { return (imageType_ != NOIMAGE); } - bool UseImage() const { return useImage_; } ///< True if imaging is desired. - ImagingType ImageType() const { return imageType_; } ///< Return type of imaging. - private: - ImagingType imageType_; ///< Type of imaging to be performed. - bool useImage_; ///< If true, use imaging. -}; -#endif From 75290f412a200b0352a457b32e731a682e394f6f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 13:31:35 -0500 Subject: [PATCH 224/285] Do not use box type --- src/PairList.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/PairList.cpp b/src/PairList.cpp index 7b854d3b14..02dbeda350 100644 --- a/src/PairList.cpp +++ b/src/PairList.cpp @@ -127,7 +127,7 @@ int PairList::GridUnitCell(Frame const& frmIn, Matrix_3x3 const& ucell, Frac_.clear(); Frac_.reserve( maskIn.Nselected() ); int nOffGrid = 0; - if (frmIn.BoxCrd().Type() == Box::ORTHO) { + if (frmIn.BoxCrd().Is_X_Aligned_Ortho()) { // Orthogonal imaging for (AtomMask::const_iterator atom = maskIn.begin(); atom != maskIn.end(); ++atom) { From 704d9f8a1a9bfaa24060488cf9b4483d65b3dc1f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 13:35:07 -0500 Subject: [PATCH 225/285] Dont use Box Type --- src/GridAction.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/GridAction.cpp b/src/GridAction.cpp index f33870929b..9b90847204 100644 --- a/src/GridAction.cpp +++ b/src/GridAction.cpp @@ -148,9 +148,9 @@ void GridAction::GridInfo(DataSet_GridFlt const& grid) { int GridAction::GridSetup(Topology const& currentParm, CoordinateInfo const& cInfo) { // Check box if (mode_ == BOX) { - if (cInfo.TrajBox().Type() != Box::ORTHO) { + if (!cInfo.TrajBox().Is_X_Aligned_Ortho()) { mprintf("Warning: Code to shift to the box center is not yet\n"); - mprintf("Warning: implemented for non-orthorhomibic unit cells.\n"); + mprintf("Warning: implemented for non-orthorhombic unit cells.\n"); mprintf("Warning: Shifting to the origin instead.\n"); mode_ = ORIGIN; } From 8d9a89bf765248d8609298b179c81db499c56cf4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 13:39:58 -0500 Subject: [PATCH 226/285] Do not use Box Type --- src/DataIO_Xplor.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/DataIO_Xplor.cpp b/src/DataIO_Xplor.cpp index c8728debe9..7eba1b3b8a 100644 --- a/src/DataIO_Xplor.cpp +++ b/src/DataIO_Xplor.cpp @@ -53,7 +53,7 @@ int DataIO_Xplor::ReadData(FileName const& fname, Box box; box.SetupFromXyzAbg( CellDim ); int err = 0; - if (box.Type() == Box::ORTHO) { + if (box.Is_X_Aligned_Ortho()) { // Allocate orthogonal grid Vec3 spacing( CellDim[0] / (double)GridPts[0], CellDim[1] / (double)GridPts[3], From 001f09bf06670b80642356aa9073cdedb1f1025f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 7 Jan 2021 16:00:09 -0500 Subject: [PATCH 227/285] Choose imaging routines on a per frame basis --- src/Action_Image.cpp | 16 +++++----------- src/Action_Image.h | 2 -- 2 files changed, 5 insertions(+), 13 deletions(-) diff --git a/src/Action_Image.cpp b/src/Action_Image.cpp index 75d5fc36c2..3355fd3fbc 100644 --- a/src/Action_Image.cpp +++ b/src/Action_Image.cpp @@ -11,7 +11,6 @@ Action_Image::Action_Image() : offset_(0.0), origin_(false), center_(false), - ortho_(false), useMass_(true), truncoct_(false), triclinic_(OFF), @@ -111,9 +110,6 @@ Action::RetType Action_Image::Setup(ActionSetup& setup) { setup.Top().c_str()); return Action::SKIP; } - ortho_ = false; - if (setup.CoordInfo().TrajBox().Type()==Box::ORTHO && triclinic_==OFF) - ortho_ = true; // Setup atom pairs to be unwrapped. if (imageList_ != 0) delete imageList_; imageList_ = Image::CreateImageList(setup.Top(), imageMode_, maskExpression_, @@ -151,12 +147,8 @@ Action::RetType Action_Image::Setup(ActionSetup& setup) { // Action_Image::DoAction() Action::RetType Action_Image::DoAction(int frameNum, ActionFrame& frm) { - // Ortho - Vec3 bp, bm; - // Nonortho - Vec3 fcom; - - if (ortho_) { + if (frm.Frm().BoxCrd().Is_X_Aligned_Ortho() && triclinic_ == OFF) { + Vec3 bp, bm; if (Image::SetupOrtho(frm.Frm().BoxCrd(), bp, bm, origin_)) { mprintf("Warning: Frame %i imaging failed, box lengths are zero.\n",frameNum+1); // TODO: Return OK for now so next frame is tried; eventually indicate SKIP? @@ -164,9 +156,11 @@ Action::RetType Action_Image::DoAction(int frameNum, ActionFrame& frm) { } Image::Ortho(frm.ModifyFrm(), bp, bm, offset_, *imageList_); } else { + Vec3 fcom; if (truncoct_) fcom = Image::SetupTruncoct( frm.Frm(), ComMask_, useMass_, origin_ ); - Image::Nonortho( frm.ModifyFrm(), origin_, fcom, offset_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell(), truncoct_, + Image::Nonortho( frm.ModifyFrm(), origin_, fcom, offset_, + frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell(), truncoct_, *imageList_); } return Action::MODIFY_COORDS; diff --git a/src/Action_Image.h b/src/Action_Image.h index 54f1b42a8e..9c44fcfa30 100644 --- a/src/Action_Image.h +++ b/src/Action_Image.h @@ -30,8 +30,6 @@ class Action_Image: public Action { bool origin_; /// If true molecules will be imaged w.r.t. their center, otherwise first atom will be used bool center_; - /// True if orthorhombic cell, false otherwise. - bool ortho_; bool useMass_; bool truncoct_; enum TriclinicArg {OFF, FORCE, FAMILIAR}; From 4b46ac469ab412da36d06062f96ea75ba6244eba Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:17:29 -0500 Subject: [PATCH 228/285] Add cell shape enum type. Add function to identify cell shape based on box parameters. --- src/Box.cpp | 50 +++++++++++++++++++++++++++++++++++++++++++++++--- src/Box.h | 9 ++++++++- 2 files changed, 55 insertions(+), 4 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index 49f7e475e1..f4dfca0afd 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -128,6 +128,19 @@ const char* Box::BoxNames_[] = { "None", "Orthogonal", "Trunc. Oct.", "Rhombic Dodec.", "Non-orthogonal" }; +/** Correspond to CellShapeType */ +const char* Box::CellShapeStr_[] = { + "Cubic", + "Tetragonal", + "Orthorhombic", + "Monoclinic", + "Triclinic", + "Hexagonal", + "Rhombohedral", + "Truncated octahedron", + "Rhombic dodecahedron" +}; + const char* Box::ParamStr_[] = { "X", "Y", "Z", "alpha", "beta", "gamma" }; // ----------------------------------------------------------------------------- @@ -139,9 +152,9 @@ bool Box::BadTruncOctAngle(double angle) { return (fabs( TRUNCOCTBETA_ - angle ) > TruncOctEps_); } -/// \return True if 'angle' is approximately equal to 'tgt' -bool Box::IsEq(double angle, double tgt) { - return (fabs(tgt - angle) < Constants::SMALL); +/// \return True if 'lhs' is approximately equal to 'rhs' +bool Box::IsEq(double lhs, double rhs) { + return (fabs(rhs - lhs) < Constants::SMALL); } /** \return True if cell "A" axis is aligned along the X-axis (i.e. XYZ ABG reference). */ @@ -196,6 +209,37 @@ void Box::PrintDebug(const char* desc) const { desc, (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); } +/** \return Cell shape based on current XYZ (i.e. ABC) alpha beta gamma. */ +Box::CellShapeType Box::CellShape() const { + bool A_equals_B = IsEq( box_[X], box_[Y] ); + bool Lengths_Equal = A_equals_B && IsEq( box_[X], box_[Z] ); + + bool alpha_90 = IsEq( box_[ALPHA], 90.0 ); + bool beta_90 = IsEq( box_[BETA], 90.0 ); + bool gamma_90 = IsEq( box_[GAMMA], 90.0 ); + + if (alpha_90 && beta_90 && gamma_90) { + if (Lengths_Equal) + return CUBIC; + else if ( A_equals_B ) + return TETRAGONAL; + else + return ORTHORHOMBIC; + } else if (alpha_90 && gamma_90) { + return MONOCLINIC; + } else if (A_equals_B && alpha_90 && beta_90 && IsEq( box_[GAMMA], 120.0 )) { + return HEXAGONAL; + } else if (Lengths_Equal) { + if ( IsTruncOct( box_[ALPHA] ) && IsTruncOct( box_[BETA] ) && IsTruncOct( box_[GAMMA] ) ) + return OCTAHEDRAL; + else if (beta_90 && IsEq( box_[ALPHA], 60.0 ) && IsEq( box_[GAMMA], 60.0 )) + return RHOMBIC_DODECAHEDRON; + else if ( box_[ALPHA] < 120.0 && IsEq( box_[ALPHA], box_[BETA] ) && IsEq( box_[ALPHA], box_[GAMMA] ) ) + return RHOMBOHEDRAL; + } + return TRICLINIC; +} + // Box::SetBoxType() /** Determine box type (none/ortho/nonortho) based on box angles. It is * expected that if this routine is called, valid box information is present. diff --git a/src/Box.h b/src/Box.h index ea1de98a90..324bff59d6 100644 --- a/src/Box.h +++ b/src/Box.h @@ -12,6 +12,10 @@ class Box { enum BoxType { NOBOX=0, ORTHO, TRUNCOCT, RHOMBIC, NONORTHO }; /// Various box parameters; corresponds to XYZ ABG array. enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; + /// Cell shape types + enum CellShapeType { CUBIC = 0, TETRAGONAL, ORTHORHOMBIC, + MONOCLINIC, TRICLINIC, HEXAGONAL, + RHOMBOHEDRAL, OCTAHEDRAL, RHOMBIC_DODECAHEDRON }; /// CONSTRUCTOR Box(); /// COPY CONSTRUCTOR @@ -27,7 +31,8 @@ class Box { # endif /// Remove all box information void SetNoBox(); - + /// \return Current cell shape based on lengths and angles + CellShapeType CellShape() const; // ------------------------------------------- // Setup routines; will set the box type and perform checks. int SetupFromShapeMatrix(const double*); @@ -114,6 +119,8 @@ class Box { static const char* BoxNames_[]; /// Names corresponding to ParamType static const char* ParamStr_[]; + /// Names corresponding to CellShapeType + static const char* CellShapeStr_[]; static inline bool BadTruncOctAngle(double); static inline bool IsEq(double,double); From cc6c2ed46ce2d0b220e41fea6d2ceb7ea8c3310c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:18:41 -0500 Subject: [PATCH 229/285] Do not use box type. Image based on current cell. --- src/Action_AutoImage.cpp | 19 +++++++++---------- src/Action_AutoImage.h | 1 - 2 files changed, 9 insertions(+), 11 deletions(-) diff --git a/src/Action_AutoImage.cpp b/src/Action_AutoImage.cpp index e3b67ca2e3..704a606c9a 100644 --- a/src/Action_AutoImage.cpp +++ b/src/Action_AutoImage.cpp @@ -10,7 +10,6 @@ Action_AutoImage::Action_AutoImage() : debug_(0), origin_(false), - ortho_(false), usecom_(true), truncoct_(false), useMass_(false), @@ -93,16 +92,14 @@ Action::RetType Action_AutoImage::Setup(ActionSetup& setup) { return Action::SKIP; } // Determine Box info - Box::BoxType boxType = setup.CoordInfo().TrajBox().Type(); - if (boxType == Box::NOBOX) { + if (!setup.CoordInfo().TrajBox().HasBox()) { mprintf("Warning: Topology %s does not contain box information.\n", setup.Top().c_str()); return Action::SKIP; } - ortho_ = false; - if (boxType == Box::ORTHO && triclinic_ == OFF) ortho_ = true; // If box is originally truncated oct and not forcing triclinic, // turn familiar on. - if (boxType == Box::TRUNCOCT && triclinic_ != FORCE && triclinic_ != FAMILIAR) { + if (triclinic_ != FORCE && triclinic_ != FAMILIAR && setup.CoordInfo().TrajBox().CellShape() == Box::OCTAHEDRAL) + { mprintf("\tOriginal box is truncated octahedron, turning on 'familiar'.\n"); triclinic_ = FAMILIAR; } @@ -216,6 +213,8 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { Vec3 Trans, framecenter, imagedcenter, anchorcenter; Box const& box = frm.Frm().BoxCrd(); + bool is_ortho = frm.Frm().BoxCrd().Is_X_Aligned_Ortho(); + bool use_ortho = (is_ortho && triclinic_ == OFF); // Store anchor point in fcom for now. if (useMass_) fcom = frm.Frm().VCenterOfMass( anchorMask_ ); @@ -229,7 +228,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { anchorcenter.Zero(); } else { // Center on box center - if (ortho_ || truncoct_) + if (is_ortho || truncoct_) // Center is box xyz over 2 anchorcenter = box.Center(); else @@ -241,7 +240,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { // Setup imaging, and image everything in current Frame // according to mobileList_. - if (ortho_) { + if (is_ortho) { if (Image::SetupOrtho(box, bp, bm, origin_)) { mprintf("Warning: Frame %i imaging failed, box lengths are zero.\n",frameNum+1); // TODO: Return OK for now so next frame is tried; eventually indicate SKIP? @@ -265,7 +264,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { framecenter = fixedList_->GetCoord(idx, frm.Frm()); // Determine distance in terms of box lengths - if (ortho_) { + if (use_ortho) { // Determine direction from molecule to anchor Vec3 delta = anchorcenter - framecenter; //mprintf("DEBUG: anchorcenter - framecenter = %g %g %g\n", delta[0], delta[1], delta[2]); @@ -310,7 +309,7 @@ Action::RetType Action_AutoImage::DoAction(int frameNum, ActionFrame& frm) { framecenter = fixedList_->GetCoord(idx, frm.Frm()); // Determine if molecule would be imaged. - if (ortho_) + if (use_ortho) Trans = Image::Ortho(framecenter, bp, bm, box); else Trans = Image::Nonortho(framecenter, truncoct_, origin_, box.UnitCell(), box.FracCell(), fcom, -1.0); diff --git a/src/Action_AutoImage.h b/src/Action_AutoImage.h index 5b124f5560..469b29182c 100644 --- a/src/Action_AutoImage.h +++ b/src/Action_AutoImage.h @@ -23,7 +23,6 @@ class Action_AutoImage : public Action { std::string mobile_; ///< Mask expression for mobile region. int debug_; bool origin_; ///< If true imaging occurs w.r.t. coordinate origin. - bool ortho_; ///< If true imaging is orthogonal. bool usecom_; ///< If true imaging of mobile region uses molecule center. bool truncoct_; ///< If true image into truncated octahedron shape. bool useMass_; ///< If true use center of mass From f9b4f4e8d9bb2f2261a18ca427a04b671592d700 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:23:54 -0500 Subject: [PATCH 230/285] Use Is_X_Aligned_Ortho() in areapermol --- src/Action_AreaPerMol.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Action_AreaPerMol.cpp b/src/Action_AreaPerMol.cpp index 9303abfb18..1d352cf672 100644 --- a/src/Action_AreaPerMol.cpp +++ b/src/Action_AreaPerMol.cpp @@ -64,8 +64,8 @@ Action::RetType Action_AreaPerMol::Setup(ActionSetup& setup) { return Action::SKIP; } // Probably will not work for non-orthorhombic cells - if (setup.CoordInfo().TrajBox().Type() != Box::ORTHO) - mprintf("Warning: Box is not orthorhombic, calculated area may not be correct.\n"); + if (!setup.CoordInfo().TrajBox().Is_X_Aligned_Ortho()) + mprintf("Warning: Box is not X-aligned orthorhombic, calculated area may not be correct.\n"); // Determine how many molecules are selected if (Mask1_.MaskStringSet()) { if (setup.Top().SetupCharMask(Mask1_)) return Action::ERR; From 5896886c4348bf04e2f4c59af24f2e3ed26d2f12 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:26:16 -0500 Subject: [PATCH 231/285] Use Is_X_Aligned_Ortho in channel --- src/Action_Channel.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_Channel.cpp b/src/Action_Channel.cpp index f83dbbe666..4c63823c31 100644 --- a/src/Action_Channel.cpp +++ b/src/Action_Channel.cpp @@ -55,7 +55,7 @@ Action::RetType Action_Channel::Setup(ActionSetup& setup) { if (!box.HasBox()) { mprinterr("Error: No box information to set up grid.\n"); return Action::ERR; - } else if (box.Type() == Box::ORTHO) { + } else if (box.Is_X_Aligned_Ortho()) { // FIXME: May need to update parm box info or set up on first frame. if (GRID.Allocate_X_C_D(box.Lengths(), box.Center(), dxyz_)) return Action::ERR; } else { From dbb8e3011a8a913defd8d3533f5536c3cb7daab8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:31:32 -0500 Subject: [PATCH 232/285] Choose routines on per-frame basis --- src/Action_Unwrap.cpp | 6 +----- src/Action_Unwrap.h | 1 - 2 files changed, 1 insertion(+), 6 deletions(-) diff --git a/src/Action_Unwrap.cpp b/src/Action_Unwrap.cpp index 86be678062..4b639d0ae6 100644 --- a/src/Action_Unwrap.cpp +++ b/src/Action_Unwrap.cpp @@ -8,7 +8,6 @@ Action_Unwrap::Action_Unwrap() : imageList_(0), imageMode_(Image::BYATOM), RefParm_(0), - orthogonal_(false), center_(false) { } @@ -95,9 +94,6 @@ Action::RetType Action_Unwrap::Setup(ActionSetup& setup) { setup.Top().c_str()); return Action::ERR; } - orthogonal_ = false; - if (setup.CoordInfo().TrajBox().Type()==Box::ORTHO) - orthogonal_ = true; // Setup atom pairs to be unwrapped. Always use CoM TODO why? if (imageList_ != 0) delete imageList_; @@ -130,7 +126,7 @@ Action::RetType Action_Unwrap::DoAction(int frameNum, ActionFrame& frm) { return Action::OK; } - if (orthogonal_) + if (frm.Frm().BoxCrd().Is_X_Aligned_Ortho()) Image::UnwrapOrtho( frm.ModifyFrm(), RefFrame_, *imageList_, allEntities_ ); else { Image::UnwrapNonortho( frm.ModifyFrm(), RefFrame_, *imageList_, allEntities_, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell() ); diff --git a/src/Action_Unwrap.h b/src/Action_Unwrap.h index 77622810ff..59afec8b0e 100644 --- a/src/Action_Unwrap.h +++ b/src/Action_Unwrap.h @@ -22,7 +22,6 @@ class Action_Unwrap : public Action { std::string maskExpression_; ///< Expression selecting entities to unwrap Frame RefFrame_; ///< Reference frame, updated each DoAction Topology* RefParm_; ///< Reference topology - bool orthogonal_; ///< If true, cell is orthogonal bool center_; ///< If true, determine distances to centers Unit allEntities_; ///< Hold atoms to copy from target to reference # ifdef MPI From 6895a818adc0137c0ba3611a3366a9b2ad6f2615 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:41:37 -0500 Subject: [PATCH 233/285] Add NO_SHAPE --- src/Box.cpp | 2 ++ src/Box.h | 3 ++- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/src/Box.cpp b/src/Box.cpp index f4dfca0afd..cc8e571e66 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -130,6 +130,7 @@ const char* Box::BoxNames_[] = { /** Correspond to CellShapeType */ const char* Box::CellShapeStr_[] = { + "None", "Cubic", "Tetragonal", "Orthorhombic", @@ -211,6 +212,7 @@ void Box::PrintDebug(const char* desc) const { /** \return Cell shape based on current XYZ (i.e. ABC) alpha beta gamma. */ Box::CellShapeType Box::CellShape() const { + if (!HasBox()) return NO_SHAPE; bool A_equals_B = IsEq( box_[X], box_[Y] ); bool Lengths_Equal = A_equals_B && IsEq( box_[X], box_[Z] ); diff --git a/src/Box.h b/src/Box.h index 324bff59d6..95470ff4e4 100644 --- a/src/Box.h +++ b/src/Box.h @@ -13,7 +13,8 @@ class Box { /// Various box parameters; corresponds to XYZ ABG array. enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; /// Cell shape types - enum CellShapeType { CUBIC = 0, TETRAGONAL, ORTHORHOMBIC, + enum CellShapeType { NO_SHAPE = 0, + CUBIC, TETRAGONAL, ORTHORHOMBIC, MONOCLINIC, TRICLINIC, HEXAGONAL, RHOMBOHEDRAL, OCTAHEDRAL, RHOMBIC_DODECAHEDRON }; /// CONSTRUCTOR From f1aa413749295f4be4f19f9a161d7824e1a5dcef Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:47:36 -0500 Subject: [PATCH 234/285] Do not use Box::Type --- src/Parm_Amber.cpp | 25 +++++++++++++++++-------- 1 file changed, 17 insertions(+), 8 deletions(-) diff --git a/src/Parm_Amber.cpp b/src/Parm_Amber.cpp index 6a98c9bf03..bed556060f 100644 --- a/src/Parm_Amber.cpp +++ b/src/Parm_Amber.cpp @@ -275,7 +275,7 @@ int Parm_Amber::ReadParm(FileName const& fname, Topology& TopIn ) { if (!parmbox_.HasBox()) { if (ptype_ != CHAMBER) mprintf("Warning: Prmtop missing Box information.\n"); // Check for IFBOX/BoxType mismatch - if (values_[IFBOX]==2 && parmbox_.Type() != Box::TRUNCOCT) { + if (values_[IFBOX]==2 && parmbox_.CellShape() != Box::OCTAHEDRAL) { mprintf("Warning: Amber Parm Box should be Truncated Octahedron (ifbox==2)\n" " but BOX_DIMENSIONS indicate %s - may cause imaging problems.\n", parmbox_.TypeName()); @@ -1794,12 +1794,21 @@ int Parm_Amber::WriteParm(FileName const& fname, Topology const& TopOut) { } // Determine value of ifbox - int ifbox; - switch ( TopOut.ParmBox().Type() ) { - case Box::NOBOX : ifbox = 0; break; - case Box::ORTHO : ifbox = 1; break; - case Box::TRUNCOCT : ifbox = 2; break; - default: ifbox = 3; break; // General triclinic + int ifbox = 0; + Box::CellShapeType cellShape = TopOut.ParmBox().CellShape(); + if ( cellShape != Box::NO_SHAPE ) { + if (cellShape == Box::CUBIC || cellShape == Box::TETRAGONAL || cellShape == Box::ORTHORHOMBIC) { + // Orthorhombic + if (!TopOut.ParmBox().Is_X_Aligned_Ortho()) + mprintf("Warning: Parm box shape is orthorhombic but cell is not X-aligned.\n"); + ifbox = 1; + } else if (cellShape == Box::OCTAHEDRAL) { + // Truncated octahedron + ifbox = 2; + } else { + // General triclinic + ifbox = 3; + } } // POINTERS @@ -2258,7 +2267,7 @@ int Parm_Amber::WriteParm(FileName const& fname, Topology const& TopOut) { if (BufferAlloc(F_PARMBOX, 4)) return 1; double beta; // Special case: Rhombic dodecahedron stores alpha/gamma (60) instead of beta (90) - if (TopOut.ParmBox().Type() == Box::RHOMBIC) + if (cellShape == Box::RHOMBIC_DODECAHEDRON) beta = 60.0; else beta = TopOut.ParmBox().Param(Box::BETA); From cc8c82020c4e1c663ad6d76c205a057c3f359a8e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 09:50:45 -0500 Subject: [PATCH 235/285] Do not use box Type in volmap --- src/Action_Volmap.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_Volmap.cpp b/src/Action_Volmap.cpp index bde15ec75e..bb4aeb1137 100644 --- a/src/Action_Volmap.cpp +++ b/src/Action_Volmap.cpp @@ -166,7 +166,7 @@ Action::RetType Action_Volmap::Init(ArgList& actionArgs, ActionInit& init, int d mprinterr("Error: Reference '%s' not found.\n", setup_arg.c_str()); return Action::ERR; } - if (REF->CoordsInfo().TrajBox().Type() != Box::ORTHO) { + if (REF->CoordsInfo().TrajBox().Is_X_Aligned_Ortho()) { mprinterr("Error: Reference '%s' does not have orthogonal box information.\n", setup_arg.c_str()); return Action::ERR; From dfe9839af5865d88632f8e926a34d2d47c65f9f6 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 10:22:42 -0500 Subject: [PATCH 236/285] Do not pass in recip lengths separately to SetupPairList --- src/PairList.cpp | 12 ++++-------- src/PairList.h | 2 -- 2 files changed, 4 insertions(+), 10 deletions(-) diff --git a/src/PairList.cpp b/src/PairList.cpp index 02dbeda350..a383a3511c 100644 --- a/src/PairList.cpp +++ b/src/PairList.cpp @@ -34,21 +34,17 @@ int PairList::InitPairList(double cutIn, double skinNBin, int debugIn) { return 0; } -int PairList::SetupPairList(Box const& boxIn) { - return SetupPairList( boxIn.Type(), boxIn.RecipLengths() ); -} - // PairList::SetupPairList() -int PairList::SetupPairList(Box::BoxType typeIn, Vec3 const& recipLengthsIn) { +int PairList::SetupPairList(Box const& boxIn) { Timer t_setup; t_setup.Start(); - if (typeIn == Box::NOBOX) { - mprinterr("Error: Pair list code currently requires box coordinates.\n"); + if (!boxIn.HasBox()) { + mprinterr("Error: Pair list code currently requires box information.\n"); return 1; } // Allocate/reallocate memory - if (SetupGrids(recipLengthsIn)) return 1; + if (SetupGrids(boxIn.RecipLengths())) return 1; t_setup.Stop(); t_setup.WriteTiming(1, "Pair List Setup:"); mprintf("\tGrid dimensions: %i %i %i (%zu total).\n", nGridX_, nGridY_, nGridZ_, cells_.size()); diff --git a/src/PairList.h b/src/PairList.h index a6a5dd3c63..2d43657fa5 100644 --- a/src/PairList.h +++ b/src/PairList.h @@ -25,8 +25,6 @@ class PairList { PairList(); /// Initialize pair list with given cutoff, "skin", and debug level. int InitPairList(double,double,int); - /// Setup pair list grid cells based on given box type and vector of recip lengths. - int SetupPairList(Box::BoxType, Vec3 const&); /// Setup pair list grid cells using given box int SetupPairList(Box const&); /// Create pair list from Frame, unit cell and recip matrices, and mask. From c78c01545fba4da52ad98489d15bda358b2134ed Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 10:25:23 -0500 Subject: [PATCH 237/285] No need to pass in RecipLengths separately --- src/Ewald.cpp | 4 ++-- src/Ewald.h | 4 ++-- src/Ewald_ParticleMesh.cpp | 2 +- src/Ewald_Regular.cpp | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/Ewald.cpp b/src/Ewald.cpp index fa16292d3d..ae56508226 100644 --- a/src/Ewald.cpp +++ b/src/Ewald.cpp @@ -241,9 +241,9 @@ int Ewald::CheckInput(Box const& boxIn, int debugIn, double cutoffIn, double dsu } /** Initialize and set up pairlist. */ -int Ewald::Setup_Pairlist(Box const& boxIn, Vec3 const& recipLengths, double skinnbIn) { +int Ewald::Setup_Pairlist(Box const& boxIn, double skinnbIn) { if (pairList_.InitPairList(cutoff_, skinnbIn, debug_)) return 1; - if (pairList_.SetupPairList( boxIn.Type(), recipLengths )) return 1; + if (pairList_.SetupPairList( boxIn )) return 1; # ifdef DEBUG_PAIRLIST // Write grid PDB PDBfile gridpdb; diff --git a/src/Ewald.h b/src/Ewald.h index 7b6f6b1204..7d8fc8c007 100644 --- a/src/Ewald.h +++ b/src/Ewald.h @@ -41,8 +41,8 @@ class Ewald { double Vdw_Correction(double); /// Box, debug, cutoff, dsum tol, ew coeff, lj coeff, switch window, erfc dx, nb skin int CheckInput(Box const&, int, double, double, double, double, double, double, double); - /// Set up pair list - int Setup_Pairlist(Box const&, Vec3 const&, double); + /// Set up pair list for given box and NB "skin" size + int Setup_Pairlist(Box const&, double); /// Calculate sum q, sum q^2. Calls setup for vdw correction void CalculateCharges(Topology const&, AtomMask const&); /// Calculate VDW C6 parameters for LJ PME diff --git a/src/Ewald_ParticleMesh.cpp b/src/Ewald_ParticleMesh.cpp index 7e359802e8..fce551e7e6 100644 --- a/src/Ewald_ParticleMesh.cpp +++ b/src/Ewald_ParticleMesh.cpp @@ -123,7 +123,7 @@ int Ewald_ParticleMesh::Init(Box const& boxIn, double cutoffIn, double dsumTolIn mprintf("\n"); // Set up pair list - if (Setup_Pairlist(boxIn, boxIn.RecipLengths(), skinnbIn)) return 1; + if (Setup_Pairlist(boxIn, skinnbIn)) return 1; return 0; } diff --git a/src/Ewald_Regular.cpp b/src/Ewald_Regular.cpp index cef2153288..e023af9f72 100644 --- a/src/Ewald_Regular.cpp +++ b/src/Ewald_Regular.cpp @@ -149,7 +149,7 @@ int Ewald_Regular::Init(Box const& boxIn, double cutoffIn, double dsumTolIn, dou //mprintf("\t Erfc table dx= %g, size= %zu\n", erfcTableDx_, erfc_table_.size()/4); mprintf("\t mlimits= {%i,%i,%i} Max=%i\n", mlimit_[0], mlimit_[1], mlimit_[2], maxmlim_); // Set up pair list - if (Setup_Pairlist(boxIn, boxIn.RecipLengths(), skinnbIn)) return 1; + if (Setup_Pairlist(boxIn, skinnbIn)) return 1; return 0; } From bfc3698c4d93ac266824c89ea4cbcf362907232b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 11:27:23 -0500 Subject: [PATCH 238/285] Get rid of old box type completely; replace with CellShape --- src/Action_Box.cpp | 2 +- src/Box.cpp | 175 ++++++++++++++++--------------------- src/Box.h | 15 ++-- src/CoordinateInfo.cpp | 2 +- src/DataSet_3D.cpp | 2 +- src/Energy_Sander.cpp | 2 +- src/EnsembleIn_Single.cpp | 2 +- src/Exec_CombineCoords.cpp | 4 +- src/Parm_Amber.cpp | 2 +- src/Topology.cpp | 8 +- src/Traj_AmberCoord.cpp | 21 +++-- src/Trajin_Single.cpp | 2 +- 12 files changed, 107 insertions(+), 130 deletions(-) diff --git a/src/Action_Box.cpp b/src/Action_Box.cpp index b1e5dae9d7..9923a8b6d6 100644 --- a/src/Action_Box.cpp +++ b/src/Action_Box.cpp @@ -91,7 +91,7 @@ Action::RetType Action_Box::Setup(ActionSetup& setup) { return Action::ERR; Box pbox; pbox.SetupFromXyzAbg( boxArgs_.XyzAbg() ); - mprintf("\tNew box type is %s\n", pbox.TypeName() ); + mprintf("\tNew box type is %s\n", pbox.CellShapeName() ); cInfo_.SetBox( pbox ); // Get radii for AUTO if (mode_ == AUTO) { diff --git a/src/Box.cpp b/src/Box.cpp index cc8e571e66..ff05da8116 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -4,10 +4,9 @@ #include "CpptrajStdio.h" #include // std::copy -// CONSTRUCTOR +/** CONSTRUCTOR */ Box::Box() : - btype_(NOBOX), - cellVolume_(0) //, debug_(0) + cellVolume_(0) { box_[0] = 0; box_[1] = 0; @@ -19,7 +18,6 @@ Box::Box() : /** COPY CONSTRUCTOR */ Box::Box(const Box& rhs) : - btype_(rhs.btype_), unitCell_(rhs.unitCell_), fracCell_(rhs.fracCell_), cellVolume_(rhs.cellVolume_) //, debug_(rhs.debug_) @@ -35,8 +33,6 @@ Box::Box(const Box& rhs) : /** Assignment */ Box& Box::operator=(const Box& rhs) { if (&rhs == this) return *this; - //debug_ = rhs.debug_; - btype_ = rhs.btype_; box_[0] = rhs.box_[0]; box_[1] = rhs.box_[1]; box_[2] = rhs.box_[2]; @@ -56,16 +52,8 @@ static inline void dswap(double& d1, double& d2) { d2 = dtemp; } -/// Swap box type -static inline void bswap(Box::BoxType& b1, Box::BoxType& b2) { - Box::BoxType btemp = b1; - b1 = b2; - b2 = btemp; -} - /** Swap this box with given box. */ void Box::swap(Box& rhs) { - bswap( btype_, rhs.btype_ ); dswap( box_[0], rhs.box_[0] ); dswap( box_[1], rhs.box_[1] ); dswap( box_[2], rhs.box_[2] ); @@ -80,8 +68,8 @@ void Box::swap(Box& rhs) { } #ifdef MPI +/** Sync box info to Comm master. */ int Box::SyncBox(Parallel::Comm const& commIn) { - commIn.MasterBcast( &btype_, 1, MPI_INT ); commIn.MasterBcast( box_, 6, MPI_DOUBLE ); unitCell_.SyncMatrix( commIn ); fracCell_.SyncMatrix( commIn ); @@ -89,8 +77,8 @@ int Box::SyncBox(Parallel::Comm const& commIn) { return 0; } +/** Send box info to recvrank. */ int Box::SendBox(int recvrank, Parallel::Comm const& commIn) { - commIn.Send( &btype_, 1, MPI_INT, recvrank, 1800 ); commIn.Send( box_, 6, MPI_DOUBLE, recvrank, 1801 ); unitCell_.SendMatrix(recvrank, commIn); fracCell_.SendMatrix(recvrank, commIn); @@ -98,8 +86,8 @@ int Box::SendBox(int recvrank, Parallel::Comm const& commIn) { return 0; } +/** Get box info from recvrank. */ int Box::RecvBox(int sendrank, Parallel::Comm const& commIn) { - commIn.Recv( &btype_, 1, MPI_INT, sendrank, 1800 ); commIn.Recv( box_, 6, MPI_DOUBLE, sendrank, 1801 ); unitCell_.RecvMatrix(sendrank, commIn); fracCell_.RecvMatrix(sendrank, commIn); @@ -124,9 +112,10 @@ const double Box::TruncOctMax_ = Box::TRUNCOCTBETA_ + Box::TruncOctDelta_; /** Used to detect low precision trunc. oct. angles (e.g. 109.47). */ const double Box::TruncOctEps_ = 0.001; -const char* Box::BoxNames_[] = { - "None", "Orthogonal", "Trunc. Oct.", "Rhombic Dodec.", "Non-orthogonal" -}; +/** Used in IsEq. Larger value than SMALL in case we are reading from + * low-precision coordinates. + */ +const double Box::EqEps_ = 0.00001; /** Correspond to CellShapeType */ const char* Box::CellShapeStr_[] = { @@ -142,22 +131,10 @@ const char* Box::CellShapeStr_[] = { "Rhombic dodecahedron" }; +/** Correspond to ParamType */ const char* Box::ParamStr_[] = { "X", "Y", "Z", "alpha", "beta", "gamma" }; // ----------------------------------------------------------------------------- -bool Box::IsTruncOct(double angle) { - return (angle > TruncOctMin_ && angle < TruncOctMax_); -} - -bool Box::BadTruncOctAngle(double angle) { - return (fabs( TRUNCOCTBETA_ - angle ) > TruncOctEps_); -} - -/// \return True if 'lhs' is approximately equal to 'rhs' -bool Box::IsEq(double lhs, double rhs) { - return (fabs(rhs - lhs) < Constants::SMALL); -} - /** \return True if cell "A" axis is aligned along the X-axis (i.e. XYZ ABG reference). */ bool Box::Is_X_Aligned() const { if (fabs(unitCell_[1]) > Constants::SMALL) return false; @@ -181,7 +158,7 @@ bool Box::Is_X_Aligned_Ortho() const { /** For debugging purposes, print XYZ ABG and unit/frac cell matrices. */ void Box::printBoxStatus(const char* desc) const { - mprintf("DEBUG: [%s] Box: %s is_x_aligned= %i ortho= %i\n", desc, BoxNames_[btype_], (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); + mprintf("DEBUG: [%s] Box: %s is_x_aligned= %i ortho= %i\n", desc, CellShapeName(), (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); mprintf("DEBUG: XYZ= %12.4f %12.4f %8.3f ABG= %12.4f %12.4f %12.4f\n", box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); unitCell_.Print(desc); @@ -199,7 +176,7 @@ void Box::PrintDebug(const char* desc) const { "DEBUG: %s %20.10E %20.10E %20.10E\n" "DEBUG: %s %20.10E %20.10E %20.10E\n" "DEBUG: %s is_x_aligned= %i is_x_aligned_ortho= %i\n", - desc, BoxNames_[btype_], + desc, CellShapeName(), desc, box_[0], box_[1], box_[2], box_[3], box_[4], box_[5], desc, unitCell_[0], unitCell_[1], unitCell_[2], desc, unitCell_[3], unitCell_[4], unitCell_[5], @@ -210,12 +187,27 @@ void Box::PrintDebug(const char* desc) const { desc, (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); } +/** \return True if angle is truncated octahedron within a certain range. */ +bool Box::IsTruncOct(double angle) { + return (angle > TruncOctMin_ && angle < TruncOctMax_); +} + +/** \return True if the given truncated octahedral angle will cause imaging issues. */ +bool Box::BadTruncOctAngle(double angle) { + return (fabs( TRUNCOCTBETA_ - angle ) > TruncOctEps_); +} + +/** \return True if 'lhs' is approximately equal to 'rhs' */ +bool Box::IsEq(double lhs, double rhs) { + return (fabs(rhs - lhs) < EqEps_); +} + /** \return Cell shape based on current XYZ (i.e. ABC) alpha beta gamma. */ Box::CellShapeType Box::CellShape() const { if (!HasBox()) return NO_SHAPE; bool A_equals_B = IsEq( box_[X], box_[Y] ); bool Lengths_Equal = A_equals_B && IsEq( box_[X], box_[Z] ); - + mprintf("DEBUG: Lengths_Equal= %i %g %g %g (deltas %g and %g)\n", (int)Lengths_Equal, box_[0], box_[1], box_[2], box_[0]-box_[1], box_[0]-box_[2]); bool alpha_90 = IsEq( box_[ALPHA], 90.0 ); bool beta_90 = IsEq( box_[BETA], 90.0 ); bool gamma_90 = IsEq( box_[GAMMA], 90.0 ); @@ -242,12 +234,11 @@ Box::CellShapeType Box::CellShape() const { return TRICLINIC; } -// Box::SetBoxType() -/** Determine box type (none/ortho/nonortho) based on box angles. It is - * expected that if this routine is called, valid box information is present. - * If not, this is an error. +/** Check the box for potential problems. It is expected that if this routine + * is called, valid box information is present. If not, this is an error. + * \return 1 if no box, 0 otherwise. */ -Box::BoxType Box::SetBoxType() const { +int Box::CheckBox() const { // Check for invalid lengths/angles bool hasZeros = false; for (int i = 0; i < 3; i++) { @@ -262,47 +253,32 @@ Box::BoxType Box::SetBoxType() const { hasZeros = true; } } - if (hasZeros) return NOBOX; - // Check Angles - BoxType boxType; - if (box_[3] == 90.0 && box_[4] == 90.0 && box_[5] == 90.0) - // All 90, orthogonal - boxType = ORTHO; - else if ( IsTruncOct( box_[3] ) && IsTruncOct( box_[4] ) && IsTruncOct( box_[5] ) ) - // All 109.47, truncated octahedron - boxType = TRUNCOCT; - else if ( IsEq(box_[3],60.0) && IsEq(box_[4],90.0) && IsEq(box_[5],60.0) ) - // 60/90/60, rhombic dodecahedron - boxType = RHOMBIC; - else - // Everything else; non-orthogonal - boxType = NONORTHO; - //if (debug_>0) mprintf("\tBox type is %s (beta=%lf)\n",TypeName(), box_[4]); + if (hasZeros) return 1; - // Extra checks - if (boxType == TRUNCOCT) { - // Check for low-precision truncated octahedron angles. + CellShapeType cellShape = CellShape(); + // Check for low-precision truncated octahedron angles. + if (cellShape == OCTAHEDRAL) { if ( BadTruncOctAngle(box_[3]) || BadTruncOctAngle(box_[4]) || BadTruncOctAngle(box_[5]) ) mprintf("Warning: Low precision truncated octahedron angles detected (%g vs %g).\n" "Warning: If desired, the 'box' command can be used during processing\n" "Warning: to set higher-precision angles.\n", box_[4], TRUNCOCTBETA_); - } else if (boxType == NONORTHO) { - // Check for skewed box. - const double boxFactor = 0.5005; - double Xaxis_X = box_[0]; - double Yaxis_X = box_[1]*cos(Constants::DEGRAD*box_[5]); - double Yaxis_Y = box_[1]*sin(Constants::DEGRAD*box_[5]); - double Zaxis_X = box_[2]*cos(Constants::DEGRAD*box_[4]); - double Zaxis_Y = (box_[1]*box_[2]*cos(Constants::DEGRAD*box_[3]) - Zaxis_X*Yaxis_X) / Yaxis_Y; - if ( fabs(Yaxis_X) > boxFactor * Xaxis_X || - fabs(Zaxis_X) > boxFactor * Xaxis_X || - fabs(Zaxis_Y) > boxFactor * Yaxis_Y ) - { - mprintf("Warning: Non-orthogonal box is too skewed to perform accurate imaging.\n" - "Warning: Images and imaged distances may not be the absolute minimum.\n"); - } } - return boxType; + // Check for skewed box. + const double boxFactor = 0.5005; + double Xaxis_X = unitCell_[0]; + double Yaxis_X = unitCell_[3]; + double Yaxis_Y = unitCell_[4]; + double Zaxis_X = unitCell_[6]; + double Zaxis_Y = unitCell_[7]; + if ( fabs(Yaxis_X) > boxFactor * Xaxis_X || + fabs(Zaxis_X) > boxFactor * Xaxis_X || + fabs(Zaxis_Y) > boxFactor * Yaxis_Y ) + { + mprintf("Warning: Box is too skewed to perform accurate imaging.\n" + "Warning: Images and imaged distances may not be the absolute minimum.\n"); + // TODO should this return 1? + } + return 0; } // Box::SetNoBox() @@ -314,7 +290,6 @@ void Box::SetNoBox() { box_[3] = 0; box_[4] = 0; box_[5] = 0; - btype_ = NOBOX; unitCell_.Zero(); fracCell_.Zero(); cellVolume_ = 0; @@ -323,7 +298,7 @@ void Box::SetNoBox() { /** Print box info to STDOUT. */ void Box::PrintInfo() const { mprintf("\tBox: '%s' XYZ= { %8.3f %8.3f %8.3f } ABG= { %6.2f %6.2f %6.2f }\n", - BoxNames_[btype_], box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); + CellShapeName(), box_[0], box_[1], box_[2], box_[3], box_[4], box_[5]); } // ----------------------------------------------------------------------------- @@ -551,9 +526,8 @@ int Box::SetupFromShapeMatrix(const double* shape) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - btype_ = SetBoxType(); printBoxStatus("SetupFromShapeMatrix"); - if (btype_ == NOBOX) { + if (CheckBox()) { SetNoBox(); return 1; } @@ -568,9 +542,8 @@ int Box::SetupFromUcell(const double* ucell) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - btype_ = SetBoxType(); printBoxStatus("SetupFromUcell"); - if (btype_ == NOBOX) { + if (CheckBox()) { SetNoBox(); return 1; } @@ -590,9 +563,8 @@ int Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbgIndividual"); - if (btype_ == NOBOX) { + if (CheckBox()) { SetNoBox(); return 1; } @@ -612,9 +584,8 @@ int Box::SetupFromXyzAbg(const double* xyzabg) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); - btype_ = SetBoxType(); printBoxStatus("SetupFromXyzAbg"); - if (btype_ == NOBOX) { + if (CheckBox()) { SetNoBox(); return 1; } @@ -627,10 +598,10 @@ int Box::SetupFromXyzAbg(const double* xyzabg) { /** Assign Xyz Abg array and frac cell from unit cell. */ void Box::AssignFromUcell(const double* ucell) { // Sanity check - if (btype_ == NOBOX) { - mprintf("Internal Error: AssignFromUcell(): No box has been set.\n"); - return; - } + //if (btype_ == NOBOX) { + // mprintf("Internal Error: AssignFromUcell(): No box has been set.\n"); + // return; + //} std::copy(ucell, ucell+9, unitCell_.Dptr()); @@ -645,10 +616,10 @@ void Box::AssignFromUcell(const double* ucell) { /** Assign from XYZ ABG parameters. */ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb, double bg) { // Sanity check - if (btype_ == NOBOX) { - mprintf("Internal Error: AssignFromXyzAbgIndividual(): No box has been set.\n"); - return; - } + //if (btype_ == NOBOX) { + // mprintf("Internal Error: AssignFromXyzAbgIndividual(): No box has been set.\n"); + // return; + //} box_[0] = bx; box_[1] = by; @@ -668,10 +639,10 @@ void Box::AssignFromXyzAbg(double bx, double by, double bz, double ba, double bb /** Assign from XYZ ABG array. */ void Box::AssignFromXyzAbg(const double* xyzabg) { // Sanity check - if (btype_ == NOBOX) { - mprintf("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); - return; - } + //if (btype_ == NOBOX) { + // mprintf("Internal Error: AssignFromXyzAbg(): No box has been set.\n"); + // return; + //} // TODO detect orthogonal? box_[0] = xyzabg[0]; box_[1] = xyzabg[1]; @@ -692,10 +663,10 @@ void Box::AssignFromXyzAbg(const double* xyzabg) { /** Assign from symmetric shape matrix. */ void Box::AssignFromShapeMatrix(const double* shape) { // Sanity check - if (btype_ == NOBOX) { - mprintf("Internal Error: AssignFromShapeMatrix(): No box has been set.\n"); - return; - } + //if (btype_ == NOBOX) { + // mprintf("Internal Error: AssignFromShapeMatrix(): No box has been set.\n"); + // return; + //} unitCell_[0] = shape[0]; unitCell_[1] = shape[1]; diff --git a/src/Box.h b/src/Box.h index 95470ff4e4..948c3955ed 100644 --- a/src/Box.h +++ b/src/Box.h @@ -8,8 +8,6 @@ /// Hold box information; unit and fractional cell vectors, 3xlengths, 3xangles. class Box { public: - /// Various box types; should correspond to BoxNames_. - enum BoxType { NOBOX=0, ORTHO, TRUNCOCT, RHOMBIC, NONORTHO }; /// Various box parameters; corresponds to XYZ ABG array. enum ParamType { X=0, Y, Z, ALPHA, BETA, GAMMA }; /// Cell shape types @@ -67,9 +65,8 @@ class Box { void PrintInfo() const; /// Print box debug info to stdout void PrintDebug(const char*) const; - - const char* TypeName() const { return BoxNames_[btype_]; } - BoxType Type() const { return btype_; } + /// \return Name of current cell shape + const char* CellShapeName() const { return CellShapeStr_[CellShape()]; } /// \return Specified XYZ ABG parameter double Param(ParamType p) const { return box_[p]; } /// \return True if box info present @@ -116,8 +113,7 @@ class Box { static const double TruncOctMin_; static const double TruncOctMax_; static const double TruncOctEps_; - /// Names corresponding to BoxType - static const char* BoxNames_[]; + static const double EqEps_; /// Names corresponding to ParamType static const char* ParamStr_[]; /// Names corresponding to CellShapeType @@ -127,8 +123,8 @@ class Box { static inline bool IsEq(double,double); void printBoxStatus(const char*) const; - /// \return The box type based on angles; performs sanity checks. - BoxType SetBoxType() const; + /// \return 1 if box has issues, 0 otherwise. + int CheckBox() const; /// Calculate fractional matrix from unit cell matrix. static inline double CalcFracFromUcell(Matrix_3x3&, Matrix_3x3 const&); @@ -143,7 +139,6 @@ class Box { /// Calculate symmetric shape matrix from XYZ ABG array static void CalcShapeFromXyzAbg(double*, const double*); - BoxType btype_; ///< Box type double box_[6]; ///< Box X Y Z alpha beta gamma Matrix_3x3 unitCell_; ///< Unit cell (Cartesian) matrix Matrix_3x3 fracCell_; ///< Fractional coord. cell matrix diff --git a/src/CoordinateInfo.cpp b/src/CoordinateInfo.cpp index 2a80d59c75..d2fcb20b8d 100644 --- a/src/CoordinateInfo.cpp +++ b/src/CoordinateInfo.cpp @@ -93,7 +93,7 @@ const char* CoordinateInfo::ComponentStr(Component cmptIn) { /** DEBUG: Print info to stdout. */ void CoordinateInfo::PrintCoordInfo(const char* name, const char* parm) const { - mprintf("DBG: '%s' parm '%s' CoordInfo={ box type %s", name, parm, box_.TypeName()); + mprintf("DBG: '%s' parm '%s' CoordInfo={ box type %s", name, parm, box_.CellShapeName()); if (remdDim_.Ndims() > 0) mprintf(", %i rep dims", remdDim_.Ndims()); if (hasCrd_) mprintf(", coords"); if (hasVel_) mprintf(", velocities"); diff --git a/src/DataSet_3D.cpp b/src/DataSet_3D.cpp index 7b29e71091..a8b425e69d 100644 --- a/src/DataSet_3D.cpp +++ b/src/DataSet_3D.cpp @@ -104,7 +104,7 @@ void DataSet_3D::GridInfo() const { } else { Box box; box.SetupFromUcell(gridBin_->Ucell()); - mprintf("\t\tBox: %s ABC={%g %g %g} abg={%g %g %g}\n", box.TypeName(), + mprintf("\t\tBox: %s ABC={%g %g %g} abg={%g %g %g}\n", box.CellShapeName(), box.Param(Box::X), box.Param(Box::Y), box.Param(Box::Z), box.Param(Box::ALPHA), box.Param(Box::BETA), box.Param(Box::GAMMA)); } diff --git a/src/Energy_Sander.cpp b/src/Energy_Sander.cpp index 63d46a947d..7e135d61af 100644 --- a/src/Energy_Sander.cpp +++ b/src/Energy_Sander.cpp @@ -262,7 +262,7 @@ int Energy_Sander::CommonInit(Topology const& topIn, Frame& fIn) { // TODO const else input_.ntb = 0; mprintf("Warning: 'ntb' not specified; setting to %i based on box type '%s'\n", - input_.ntb, fIn.BoxCrd().TypeName()); + input_.ntb, fIn.BoxCrd().CellShapeName()); } if (!specified_cut_) { if (input_.ntb == 0) diff --git a/src/EnsembleIn_Single.cpp b/src/EnsembleIn_Single.cpp index 363b500140..a5858e5a51 100644 --- a/src/EnsembleIn_Single.cpp +++ b/src/EnsembleIn_Single.cpp @@ -225,7 +225,7 @@ void EnsembleIn_Single::EnsembleInfo(int showExtended) const { mprintf("'%s' (REMD ensemble size %i) ",Traj().Filename().base(), ensembleSize_); eio_->Info(); mprintf(", Parm %s",Traj().Parm()->c_str()); - if (cInfo_.HasBox()) mprintf(" (%s box)", cInfo_.TrajBox().TypeName()); + if (cInfo_.HasBox()) mprintf(" (%s box)", cInfo_.TrajBox().CellShapeName()); if (showExtended==1) Traj().Counter().PrintFrameInfo(); if (debug_>0) mprintf(", %i atoms, Box %i",Traj().Parm()->Natom(),(int)cInfo_.HasBox()); diff --git a/src/Exec_CombineCoords.cpp b/src/Exec_CombineCoords.cpp index cdf95dd90e..542ebc39d8 100644 --- a/src/Exec_CombineCoords.cpp +++ b/src/Exec_CombineCoords.cpp @@ -61,10 +61,10 @@ Exec::RetType Exec_CombineCoords::Execute(CpptrajState& State, ArgList& argIn) { boxStatus = SET; } else if (boxStatus == SET) { // Make sure it is the same type of box. TODO Check angles - if (combinedBox.Type() != CRD[setnum]->CoordsInfo().TrajBox().Type()) + if (combinedBox.CellShape() != CRD[setnum]->CoordsInfo().TrajBox().CellShape()) { mprintf("Warning: COORDS '%s' box type '%s' differs from other COORDS. Disabling box.\n", - CRD[setnum]->legend(), CRD[setnum]->CoordsInfo().TrajBox().TypeName()); + CRD[setnum]->legend(), CRD[setnum]->CoordsInfo().TrajBox().CellShapeName()); combinedBox.SetNoBox(); boxStatus = INVALID; } diff --git a/src/Parm_Amber.cpp b/src/Parm_Amber.cpp index bed556060f..77ff5b64cb 100644 --- a/src/Parm_Amber.cpp +++ b/src/Parm_Amber.cpp @@ -278,7 +278,7 @@ int Parm_Amber::ReadParm(FileName const& fname, Topology& TopIn ) { if (values_[IFBOX]==2 && parmbox_.CellShape() != Box::OCTAHEDRAL) { mprintf("Warning: Amber Parm Box should be Truncated Octahedron (ifbox==2)\n" " but BOX_DIMENSIONS indicate %s - may cause imaging problems.\n", - parmbox_.TypeName()); + parmbox_.CellShapeName()); } } } diff --git a/src/Topology.cpp b/src/Topology.cpp index 691227be4e..3536f285bd 100644 --- a/src/Topology.cpp +++ b/src/Topology.cpp @@ -83,10 +83,10 @@ void Topology::SetBoxFromTraj(Box const& boxIn) { } else { // Incoming box is valid. Indicate if current box type differs from // incoming box type. - if (parmBox_.Type() != boxIn.Type()) { + if (parmBox_.CellShape() != boxIn.CellShape()) { mprintf("Warning: Trajectory box type is '%s' but topology box type is '%s'.\n" "Warning: Setting topology box information from trajectory.\n", - boxIn.TypeName(), parmBox_.TypeName()); + boxIn.CellShapeName(), parmBox_.CellShapeName()); } parmBox_ = boxIn; } @@ -291,7 +291,7 @@ void Topology::Summary() const { s2 = dihedrals_.size(); if (s1 + s2 > 0) mprintf("\t\t%zu dihedrals (%zu with H, %zu other).\n", s1+s2, s1, s2); - mprintf("\t\tBox: %s\n", parmBox_.TypeName()); + mprintf("\t\tBox: %s\n", parmBox_.CellShapeName()); if (NsolventMolecules_>0) { mprintf("\t\t%i solvent molecules.\n", NsolventMolecules_); } @@ -319,7 +319,7 @@ void Topology::Brief(const char* heading) const { else mprintf(" %s,", c_str()); mprintf(" %zu atoms, %zu res, box: %s, %zu mol", atoms_.size(), - residues_.size(), parmBox_.TypeName(), molecules_.size()); + residues_.size(), parmBox_.CellShapeName(), molecules_.size()); if (NsolventMolecules_>0) mprintf(", %i solvent", NsolventMolecules_); if (heading != 0) diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index cead8a9d77..0f16443d5f 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -395,12 +395,23 @@ int Traj_AmberCoord::setupTrajout(FileName const& fname, Topology* trajParm, // on write mode, which is not known until now. natom3_ = trajParm->Natom() * 3; file_.SetupFrameBuffer( natom3_, 8, 10 ); + // Warn if not X-aligned + if (!CoordInfo().TrajBox().Is_X_Aligned()) + mprintf("Warning: Unit cell is not X-aligned. Box cannot be properly stored in this format.\n"); // If box coords are present, allocate extra space for them - switch (CoordInfo().TrajBox().Type()) { - case Box::NOBOX : numBoxCoords_ = 0; break; - case Box::ORTHO : - case Box::TRUNCOCT: numBoxCoords_ = 3; break; - default : numBoxCoords_ = 6; + Box::CellShapeType cellShape = CoordInfo().TrajBox().CellShape(); + switch (cellShape) { + case Box::NO_SHAPE : + numBoxCoords_ = 0; + break; + case Box::CUBIC : + case Box::TETRAGONAL : + case Box::ORTHORHOMBIC : + case Box::OCTAHEDRAL : + numBoxCoords_ = 3; + break; + default: + numBoxCoords_ = 6; } file_.ResizeBuffer( numBoxCoords_ ); diff --git a/src/Trajin_Single.cpp b/src/Trajin_Single.cpp index de6b1cbd3e..653d80a7f0 100644 --- a/src/Trajin_Single.cpp +++ b/src/Trajin_Single.cpp @@ -160,7 +160,7 @@ void Trajin_Single::PrintInfo(int showExtended) const { trajio_->Info(); mprintf(", Parm %s",Traj().Parm()->c_str()); if (trajio_->CoordInfo().HasBox()) - mprintf(" (%s box)", trajio_->CoordInfo().TrajBox().TypeName()); + mprintf(" (%s box)", trajio_->CoordInfo().TrajBox().CellShapeName()); if (showExtended==1) Traj().Counter().PrintFrameInfo(); if (debug_>0) mprintf(", %i atoms, Box %i",Traj().Parm()->Natom(),(int)trajio_->CoordInfo().HasBox()); From 760046856ee64ddec6296d7a6f8e08678d77c705 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 13:33:52 -0500 Subject: [PATCH 239/285] Hide some debug info --- src/Box.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Box.cpp b/src/Box.cpp index ff05da8116..6c9d8f0906 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -207,7 +207,7 @@ Box::CellShapeType Box::CellShape() const { if (!HasBox()) return NO_SHAPE; bool A_equals_B = IsEq( box_[X], box_[Y] ); bool Lengths_Equal = A_equals_B && IsEq( box_[X], box_[Z] ); - mprintf("DEBUG: Lengths_Equal= %i %g %g %g (deltas %g and %g)\n", (int)Lengths_Equal, box_[0], box_[1], box_[2], box_[0]-box_[1], box_[0]-box_[2]); + //mprintf("DEBUG: Lengths_Equal= %i %g %g %g (deltas %g and %g)\n", (int)Lengths_Equal, box_[0], box_[1], box_[2], box_[0]-box_[1], box_[0]-box_[2]); bool alpha_90 = IsEq( box_[ALPHA], 90.0 ); bool beta_90 = IsEq( box_[BETA], 90.0 ); bool gamma_90 = IsEq( box_[GAMMA], 90.0 ); From b7797885811bcec6c5951480a25030b38fe26891 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 13:39:17 -0500 Subject: [PATCH 240/285] Use ModifyBox and Assign routine --- src/Action_Box.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/Action_Box.cpp b/src/Action_Box.cpp index 9923a8b6d6..50780b1483 100644 --- a/src/Action_Box.cpp +++ b/src/Action_Box.cpp @@ -140,12 +140,12 @@ Action::RetType Action_Box::Setup(ActionSetup& setup) { // Action_Box::DoAction() Action::RetType Action_Box::DoAction(int frameNum, ActionFrame& frm) { if (mode_ == REMOVE) { - frm.ModifyFrm().SetBox( Box() ); + frm.ModifyFrm().ModifyBox().SetNoBox(); } else if (mode_ == AUTO) { frm.ModifyFrm().SetOrthoBoundingBox(Radii_, offset_); } else { boxArgs_.SetMissingInfo( frm.Frm().BoxCrd() ); - frm.ModifyFrm().ModifyBox().SetupFromXyzAbg( boxArgs_.XyzAbg() ); + frm.ModifyFrm().ModifyBox().AssignFromXyzAbg( boxArgs_.XyzAbg() ); } return Action::MODIFY_COORDS; } From 54df059d9848763495b6e6fe6d36a615780c64d1 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 15:37:05 -0500 Subject: [PATCH 241/285] Improve some code docs. Hide some debug info --- src/BoxArgs.cpp | 2 +- src/CompactFrameArray.cpp | 6 +++--- src/ImageOption.h | 11 +++++++++++ 3 files changed, 15 insertions(+), 4 deletions(-) diff --git a/src/BoxArgs.cpp b/src/BoxArgs.cpp index aaaf3c6993..a9f63280b1 100644 --- a/src/BoxArgs.cpp +++ b/src/BoxArgs.cpp @@ -103,7 +103,7 @@ int BoxArgs::SetEmptyInfo(const char* str1, double& param1, int BoxArgs::SetMissingInfo(Box const& boxIn) { for (int i = 0; i < 6; i++) { if (!setVar_[i]) xyzabg_[i] = boxIn.Param((Box::ParamType)i); - if (!setVar_[i]) mprintf("DEBUG: SetMissingInfo param %i boxIn= %12.4f\n", i, boxIn.Param((Box::ParamType)i)); + //if (!setVar_[i]) mprintf("DEBUG: SetMissingInfo param %i boxIn= %12.4f\n", i, boxIn.Param((Box::ParamType)i)); } if (xyzabg_[Box::X] <= 0) { if (SetEmptyInfo("X", xyzabg_[Box::X], "Y", xyzabg_[Box::Y], "Z", xyzabg_[Box::Z])) return 1; diff --git a/src/CompactFrameArray.cpp b/src/CompactFrameArray.cpp index 124499b5ff..8ff454f10d 100644 --- a/src/CompactFrameArray.cpp +++ b/src/CompactFrameArray.cpp @@ -35,7 +35,7 @@ CompactFrameArray& CompactFrameArray::operator=(CompactFrameArray const& rhs) { /** Allocate for specified number of frames. */ void CompactFrameArray::Resize(int nframes) { - rprintf("DEBUG: Calling CompactFrameArray::Resize for %i frames.\n", nframes); + //rprintf("DEBUG: Calling CompactFrameArray::Resize for %i frames.\n", nframes); if (nframes > 0 && !offsets_.empty()) { compactFrames_.resize( offsets_.back() * nframes ); maxIdx_ = nframes; @@ -146,12 +146,12 @@ int CompactFrameArray::SetupFrameArray(CoordinateInfo const& cinfoIn, unsigned i // Allocate for specified number of frames Resize(nframes); currentIdx_ = -1; - +/* rprintf("DEBUG: CompactFrameArray (%u frames) has the following components:\n", maxIdx_); for (unsigned int cidx = 0; cidx != components_.size(); cidx++) rprintf("DEBUG:\t%20s : %li - %li\n", CoordinateInfo::ComponentStr(components_[cidx]), offsets_[cidx], offsets_[cidx+1]); - +*/ return 0; } diff --git a/src/ImageOption.h b/src/ImageOption.h index d8ad473c1b..fde9a1024d 100644 --- a/src/ImageOption.h +++ b/src/ImageOption.h @@ -1,6 +1,17 @@ #ifndef INC_IMAGEOPTION_H #define INC_IMAGEOPTION_H /// Used to determine if imaging should be used. Imaging disabled when no box present. +/** This class should be used in conjunction with the routines in DistRoutines.h + * when imaging may or may not be desired. + * First, InitImaging() should be called with true if imaging desired if + * possible, false otherwise. + * Second, SetupImaging() should be called with true if box info is + * present, false otherwise. + * Third, SetImageType() should be called with true if the box is X-aligned + * and orthogonal, false otherwise. + * The ImagingType() function will then return the appropriate imaging type + * for the box. + */ class ImageOption { public: /// Different imaging types. From 8808987a14d017dc6ed43edd589a575ffb1e00c8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 15:47:29 -0500 Subject: [PATCH 242/285] Hide some debug info --- src/Box.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/Box.cpp b/src/Box.cpp index 6c9d8f0906..3ef26ee4a7 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -526,7 +526,9 @@ int Box::SetupFromShapeMatrix(const double* shape) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("SetupFromShapeMatrix"); +# endif if (CheckBox()) { SetNoBox(); return 1; @@ -542,7 +544,9 @@ int Box::SetupFromUcell(const double* ucell) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("SetupFromUcell"); +# endif if (CheckBox()) { SetNoBox(); return 1; @@ -563,7 +567,9 @@ int Box::SetupFromXyzAbg(double bx, double by, double bz, double ba, double bb, cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("SetupFromXyzAbgIndividual"); +# endif if (CheckBox()) { SetNoBox(); return 1; @@ -584,7 +590,9 @@ int Box::SetupFromXyzAbg(const double* xyzabg) { cellVolume_ = CalcFracFromUcell(fracCell_, unitCell_); +# ifdef DEBUG_BOX printBoxStatus("SetupFromXyzAbg"); +# endif if (CheckBox()) { SetNoBox(); return 1; From 04790d3fa580df80b81b9248183c22ee9661f323 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 8 Jan 2021 21:08:53 -0500 Subject: [PATCH 243/285] Fix mpi build --- src/TrajIOarray.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/TrajIOarray.cpp b/src/TrajIOarray.cpp index 262405d5da..d5782feeb5 100644 --- a/src/TrajIOarray.cpp +++ b/src/TrajIOarray.cpp @@ -293,7 +293,7 @@ int TrajIOarray::SetupIOarray(ArgList& argIn, TrajFrameCounter& counter, // Check coordinate info of all files 0 1 2 3 4 5 std::vector Info( iSize * ensComm.Size() ); // box, vel, temp, time, force, nRepDims int rank_info[iSize]; - rank_info[0] = (int)cInfo.TrajBox().Type(); + rank_info[0] = (int)cInfo.TrajBox().HasBox(); // TODO should this be CellShape()? rank_info[1] = (int)cInfo.HasVel(); rank_info[2] = (int)cInfo.HasTemp(); rank_info[3] = (int)cInfo.HasTime(); From 2041c5626f053375816c5d53dcf13d819064515b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Sun, 10 Jan 2021 08:56:58 -0500 Subject: [PATCH 244/285] save file should be first arg to DoTest --- test/Test_PairDist/RunTest.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/Test_PairDist/RunTest.sh b/test/Test_PairDist/RunTest.sh index b0b683d67a..679c6e928b 100755 --- a/test/Test_PairDist/RunTest.sh +++ b/test/Test_PairDist/RunTest.sh @@ -28,7 +28,7 @@ trajin ../tz2.ortho.nc pairdist P1 out ortho.dat mask :WAT@O delta 0.1 maxdist 20.0 EOF RunCpptraj "$UNITNAME." - DoTest ortho.dat ortho.dat.save + DoTest ortho.dat.save ortho.dat fi UNITNAME='Pairdist test, nonorthogonal imaging' From 370942b104890e63bec23048ce497a792cab248b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 10:27:34 -0500 Subject: [PATCH 245/285] Results updated for fixed handling of bins not present at the start; results should not depend on maxdist or the number of processes used --- test/Test_PairDist/ortho.dat.save | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/Test_PairDist/ortho.dat.save b/test/Test_PairDist/ortho.dat.save index 5cee835446..8243d54b8a 100644 --- a/test/Test_PairDist/ortho.dat.save +++ b/test/Test_PairDist/ortho.dat.save @@ -302,4 +302,4 @@ 32.4500 59.0000 2.9231 32.5500 41.0000 2.0790 32.6500 19.0000 1.5951 - 32.7500 5.0000 0.7071 + 32.7500 1.0000 0.3162 From 84a10f9822be95a38f61edfd53ec22e173941445 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 10:39:55 -0500 Subject: [PATCH 246/285] Two big fixes. First, rework the histogram loop to avoid branching in the inner loop. Second, ensure that histogram bins not present at the beginning are properly updated so they give the same results as if they were present the whole time (do not want results to depend on maxdist or number of processes used). --- src/Action_PairDist.cpp | 187 ++++++++++++++++++++++++---------------- src/Action_PairDist.h | 20 +++-- 2 files changed, 126 insertions(+), 81 deletions(-) diff --git a/src/Action_PairDist.cpp b/src/Action_PairDist.cpp index feaa92f132..ea28cc0fa1 100644 --- a/src/Action_PairDist.cpp +++ b/src/Action_PairDist.cpp @@ -15,15 +15,15 @@ Action_PairDist::Action_PairDist() : delta_(0.0), maxbin_(0), - same_mask_(false), - ub1_(0), - ub2_(0) + single_mask_(false), + nframes_(0) {} void Action_PairDist::Help() const { mprintf("\t[out ] mask [mask2 ] [delta ]\n" "\t[maxdist ] [noimage]\n" - " Calculate pair distribution function P(r) between two masks.\n" + " Calculate pair distribution function P(r) within a single mask\n" + " or between two masks.\n" " If 'maxdist' is specified the initial histogram max size will be set to\n" " ; if larger distances are encountered the histogram will be\n" " resized appropriately.\n"); @@ -35,6 +35,7 @@ Action::RetType Action_PairDist::Init(ArgList& actionArgs, ActionInit& init, int # ifdef MPI trajComm_ = init.TrajComm(); # endif + nframes_ = 0; imageOpt_.InitImaging( !actionArgs.hasKey("noimage") ); delta_ = actionArgs.getKeyDouble("delta", 0.01); double maxDist = actionArgs.getKeyDouble("maxdist", -1.0); @@ -44,30 +45,22 @@ Action::RetType Action_PairDist::Init(ArgList& actionArgs, ActionInit& init, int } DataFile* outfile = init.DFL().AddDataFile( actionArgs.GetStringKey("out"), actionArgs ); - + // Get first mask std::string mask1 = actionArgs.GetStringKey("mask"); - if (mask1.empty()) { mprinterr("Error: pairdist: No mask1 specified.\n"); return Action::ERR; } - if (mask1_.SetMaskString(mask1)) return Action::ERR; - + // Get second mask if specified std::string mask2 = actionArgs.GetStringKey("mask2"); - if (mask2.empty()) { - same_mask_ = true; - if (mask2_.SetMaskString(mask1)) return Action::ERR; + single_mask_ = true; } else { if (mask2_.SetMaskString(mask2)) return Action::ERR; - - if (mask1_.MaskExpression() != mask2_.MaskExpression() ) - same_mask_ = false; - else - same_mask_ = true; + single_mask_ = false; } - + // Set up data sets std::string dsname = actionArgs.GetStringNext(); if (dsname.empty()) dsname = init.DSL().GenerateDefaultName("PDIST"); @@ -87,7 +80,7 @@ Action::RetType Action_PairDist::Init(ArgList& actionArgs, ActionInit& init, int # endif mprintf(" PAIRDIST: Calculate P(r)"); - if (!same_mask_) + if (!single_mask_) mprintf(" between atoms selected by '%s' and '%s'\n", mask1_.MaskString(), mask2_.MaskString()); else mprintf(" for atoms selected by '%s'\n", mask1_.MaskString()); @@ -113,84 +106,109 @@ Action::RetType Action_PairDist::Init(ArgList& actionArgs, ActionInit& init, int // Action_PairDist::Setup() Action::RetType Action_PairDist::Setup(ActionSetup& setup) { + // Set up first mask if (setup.Top().SetupIntegerMask(mask1_) ) return Action::ERR; - mprintf("\t"); mask1_.BriefMaskInfo(); - if (mask1_.None()) { mprintf("Warning: Mask has no atoms.\n"); return Action::SKIP; } - - if (setup.Top().SetupIntegerMask(mask2_) ) return Action::ERR; - - mask2_.BriefMaskInfo(); - mprintf("\n"); - - if (mask2_.None()) { - mprintf("Warning: PairDist::setup: Mask2 has no atoms.\n"); - return Action::SKIP; - } - - if (mask1_.MaskExpression() != mask2_.MaskExpression() && - mask1_.NumAtomsInCommon(mask2_) > 0) { - mprinterr("Error: mask expressions must be either " - "exactly the same\n\t(equivalent to mask2 omitted) or masks must " - "be non-overlapping.\n"); - return Action::ERR; - } - - if (same_mask_) { - ub1_ = mask1_.Nselected() - 1; - ub2_ = mask1_.Nselected(); - } else { - ub1_ = mask1_.Nselected(); - ub2_ = mask2_.Nselected(); + // Set up second mask if specified + if (!single_mask_) { + if (setup.Top().SetupIntegerMask(mask2_) ) return Action::ERR; + mask2_.BriefMaskInfo(); + mprintf("\n"); + if (mask2_.None()) { + mprintf("Warning: Second mask has no atoms.\n"); + return Action::SKIP; + } + int numInCommon = mask1_.NumAtomsInCommon( mask2_ ); + if (numInCommon > 0) { + mprinterr("Error: Masks must be non-overlapping (currently %i atoms in common.)\n", + numInCommon); + return Action::ERR; + } } - + // See if imaging is possible imageOpt_.SetupImaging(setup.CoordInfo().TrajBox().HasBox() ); + if (imageOpt_.ImagingEnabled()) + mprintf("\tDistances will be imaged.\n"); return Action::OK; } +/** Do histogram binning */ +void Action_PairDist::BinHist( std::vector& tmp, + const double* XYZ1, const double* XYZ2, Box const& box) +{ + double Dist = DIST(imageOpt_.ImagingType(), XYZ1, XYZ2, box); + + unsigned long bin = (unsigned long) (Dist / delta_); + // Resize on the fly if necessary + if (bin > maxbin_) { + maxbin_ = bin; + tmp.resize(maxbin_ + 1); + histogram_.resize(maxbin_ + 1); + } + //if (bin == 326) rprintf("DEBUG: Bin 326 frame %i idx1 %i idx2 %i %f\n", frame_, idx1_, idx2_, Dist); + tmp[bin]++; +} -// Action_PairDist::action() +// Action_PairDist::DoAction() Action::RetType Action_PairDist::DoAction(int frameNum, ActionFrame& frm) { - unsigned long bin, j; - Vec3 a1, a2; - std::vector tmp; // per frame histogram + std::vector tmp(histogram_.size(), 0); // per frame histogram if (imageOpt_.ImagingEnabled()) imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); - tmp.resize(histogram_.size() ); - - for (unsigned long i = 0; i < ub1_; i++) { - for (same_mask_ ? j = i + 1 : j = 0; j < ub2_; j++) { - - double Dist = DIST2(imageOpt_.ImagingType(), frm.Frm().XYZ(mask1_[i]), frm.Frm().XYZ(mask2_[j]), frm.Frm().BoxCrd()); - bin = (unsigned long) (sqrt(Dist) / delta_); - - if (bin > maxbin_) { - maxbin_ = bin; - tmp.resize(maxbin_ + 1); - histogram_.resize(maxbin_ + 1); + if (single_mask_) { + // Only 1 mask + for (int idx1 = 0; idx1 != mask1_.Nselected(); idx1++) { + for (int idx2 = idx1 + 1; idx2 != mask1_.Nselected(); idx2++) { + //frame_ = frameNum; // DEBUG + //idx1_ = idx1; // DEBUG + //idx2_ = idx2; // DEBUG + BinHist(tmp, frm.Frm().XYZ(mask1_[idx1]), frm.Frm().XYZ(mask1_[idx2]), frm.Frm().BoxCrd()); + } + } + } else { + // 2 non-overlapping masks + for (int idx1 = 0; idx1 != mask1_.Nselected(); idx1++) { + for (int idx2 = 0; idx2 != mask2_.Nselected(); idx2++) { + BinHist(tmp, frm.Frm().XYZ(mask1_[idx1]), frm.Frm().XYZ(mask2_[idx2]), frm.Frm().BoxCrd()); } - - tmp[bin]++; } } - // FIXME: may be inefficient to call accumulate() on every data point - // -> pass "array" to accumulate()? - for (unsigned long i = 0; i < tmp.size(); i++) { + // Update the overall histogram + for (unsigned long i = 0; i < tmp.size(); i++) histogram_[i].accumulate(tmp[i]); - } + + nframes_++; return Action::OK; } +/** Since the histogram can be resized on-the-fly, there may be bins in + * histogram_ not present at the start of the calculation. These bins + * need to have their n_ field updated to the actual number of frames + * so it is as if they were present from the start. + */ +void Action_PairDist::UpdateHistogramFrames() { + for (unsigned long i = 0; i < histogram_.size(); i++) + { + // DEBUG + unsigned int ndata = (unsigned int)histogram_[i].nData(); + if (ndata != nframes_) { + rprintf("DEBUG: Hist bin %lu frames does not match (%u vs %u)\n", i, ndata, nframes_); + for (unsigned int idx = ndata; idx < nframes_; idx++) + histogram_[i].accumulate( 0 ); + } + //histogram_[i].Set_nData( nframes_ ); + } +} + #ifdef MPI /** Calculate overall average/stdev for histogram bins using the parallel * form of the Online algorithm ( Chan, T.F.; Golub, G.H.; LeVeque, R.J. @@ -206,6 +224,27 @@ Action::RetType Action_PairDist::DoAction(int frameNum, ActionFrame& frm) { */ int Action_PairDist::SyncAction() { if (trajComm_.Size() > 1) { + rprintf("DEBUG: Total number of frames: %u\n", nframes_); + // Ensure histogram bins have the correct count on this rank + UpdateHistogramFrames(); + // Get the total number of frames on all ranks. + unsigned int myframes = nframes_; + trajComm_.AllReduce(&nframes_, &myframes, 1, MPI_UNSIGNED, MPI_SUM); +/* + // DEBUG - Print out histogram on each rank. + for (int rank = 0; rank < trajComm_.Size(); rank++) { + if ( rank == trajComm_.Rank() ) { + rprintf("DEBUG: Histogram for rank.\n"); + for (unsigned long i = 0; i < histogram_.size(); i++) { + double dist = ((double) i + 0.5) * delta_; + rprintf("DEBUG:\t%12lu %12.4f %12.4f %12.4f %12.4f\n", i, dist, histogram_[i].mean(), histogram_[i].M2(), histogram_[i].nData()); + } + } + trajComm_.Barrier(); + } + trajComm_.Barrier(); + // END DEBUG +*/ std::vector buffer; unsigned long rank_size; if (trajComm_.Master()) { @@ -255,19 +294,21 @@ int Action_PairDist::SyncAction() { // Action_PairDist::print() void Action_PairDist::Print() { + // Ensure bins not present at the beginning are properly updated + UpdateHistogramFrames(); // Set DataSets X dim Dimension Xdim( 0.5 * delta_, delta_, "Distance" ); Pr_->SetDim(Dimension::X, Xdim); std_->SetDim(Dimension::X, Xdim); - double dist, Pr, sd; - + //mprintf("DEBUG: Final result:\n"); for (unsigned long i = 0; i < histogram_.size(); i++) { - Pr = histogram_[i].mean() / delta_; + //mprintf("DEBUG:\t%12lu %12.4f %12.4f %12.4f %12.4f\n", i, ((double) i + 0.5) * delta_, histogram_[i].mean(), histogram_[i].M2(), histogram_[i].nData()); + double Pr = histogram_[i].mean() / delta_; if (Pr > 0.0) { - dist = ((double) i + 0.5) * delta_; - sd = sqrt(histogram_[i].variance() ); + double dist = ((double) i + 0.5) * delta_; + double sd = sqrt(histogram_[i].variance() ); ((DataSet_Mesh*) Pr_)->AddXY(dist, Pr); ((DataSet_Mesh*) std_)->AddXY(dist, sd); } diff --git a/src/Action_PairDist.h b/src/Action_PairDist.h index 16d02719f8..8240c571d0 100644 --- a/src/Action_PairDist.h +++ b/src/Action_PairDist.h @@ -6,6 +6,8 @@ #include "ImageOption.h" #include "OnlineVarT.h" /** \author Hannes H. Loeffler + * Updated by DRR to ensure results do not change depending on # processes + * used and/or initial max size of the histogram. */ class Action_PairDist : public Action { public: @@ -25,17 +27,19 @@ class Action_PairDist : public Action { # endif void Print(); + inline void BinHist(std::vector&, const double*, const double*, Box const&); + void UpdateHistogramFrames(); + DataSet *Pr_; ///< distance vs P(r) DataSet *std_; ///< distance vs std AtomMask mask1_; AtomMask mask2_; - double delta_; ///< resolution - std::vector > histogram_; - unsigned long maxbin_; - ImageOption imageOpt_; ///< Used to decide if imaging should be used - - bool same_mask_; - unsigned long ub1_; - unsigned long ub2_; + double delta_; ///< histogram resolution + std::vector > histogram_; ///< The final histogram + unsigned long maxbin_; ///< Index of current maximum histogram bin + ImageOption imageOpt_; ///< Used to decide if imaging should be used + bool single_mask_; ///< True if only 1 mask specified, false if 2 + unsigned int nframes_; ///< Used to update ndata in bins not present at start + //int frame_, idx1_, idx2_; // DEBUG }; #endif From dab2cf4c80e25ad9db77d4ec04378e920ddce22c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 10:50:14 -0500 Subject: [PATCH 247/285] Add pairdist test with two masks --- test/Test_PairDist/twomask.dat.save | 284 ++++++++++++++++++++++++++++ 1 file changed, 284 insertions(+) create mode 100644 test/Test_PairDist/twomask.dat.save diff --git a/test/Test_PairDist/twomask.dat.save b/test/Test_PairDist/twomask.dat.save new file mode 100644 index 0000000000..30a734a4f6 --- /dev/null +++ b/test/Test_PairDist/twomask.dat.save @@ -0,0 +1,284 @@ +#Distance P0[Pr] P0[std] + 1.9500 0.0990 0.0995 + 2.0500 0.3960 0.1960 + 2.1500 0.3960 0.1960 + 2.2500 0.7921 0.3060 + 2.3500 1.2871 0.3915 + 2.4500 3.3663 0.5706 + 2.5500 2.8713 0.5165 + 2.6500 6.7327 0.7760 + 2.7500 6.8317 0.7474 + 2.8500 8.3168 0.9063 + 2.9500 11.3861 1.0773 + 3.0500 50.2970 1.9207 + 3.1500 95.2475 1.9626 + 3.2500 16.1386 1.2245 + 3.3500 13.4653 1.2119 + 3.4500 13.9604 1.0107 + 3.5500 11.9802 1.0200 + 3.6500 8.8119 0.8976 + 3.7500 10.3960 1.0288 + 3.8500 10.0000 0.8832 + 3.9500 9.4059 0.9573 + 4.0500 9.1089 0.9176 + 4.1500 13.0693 1.0559 + 4.2500 14.1584 1.2187 + 4.3500 11.3861 0.9595 + 4.4500 5.8416 0.6673 + 4.5500 4.1584 0.6208 + 4.6500 4.3564 0.7130 + 4.7500 5.1485 0.7432 + 4.8500 5.8416 0.6522 + 4.9500 4.1584 0.6367 + 5.0500 3.0693 0.5787 + 5.1500 3.4653 0.5905 + 5.2500 3.5644 0.5212 + 5.3500 4.4554 0.6996 + 5.4500 5.6436 0.7269 + 5.5500 5.0495 0.7953 + 5.6500 5.3465 0.7425 + 5.7500 5.2475 0.6418 + 5.8500 4.4554 0.7138 + 5.9500 7.7228 0.7859 + 6.0500 7.3267 0.8705 + 6.1500 7.1287 0.8042 + 6.2500 7.7228 0.8589 + 6.3500 10.3960 1.0092 + 6.4500 12.2772 1.0284 + 6.5500 11.4851 1.1523 + 6.6500 12.3762 1.1929 + 6.7500 14.7525 1.1454 + 6.8500 13.8614 1.1399 + 6.9500 14.7525 1.1882 + 7.0500 12.6733 1.2320 + 7.1500 10.4950 1.1258 + 7.2500 11.7822 1.0807 + 7.3500 8.4158 0.9136 + 7.4500 7.4257 0.9450 + 7.5500 6.2376 0.8701 + 7.6500 8.2178 0.8648 + 7.7500 6.9307 0.8455 + 7.8500 5.8416 0.8033 + 7.9500 7.2277 0.8499 + 8.0500 6.8317 0.7865 + 8.1500 7.5248 0.8764 + 8.2500 7.0297 0.8780 + 8.3500 6.1386 0.9052 + 8.4500 6.8317 0.8358 + 8.5500 7.5248 0.9737 + 8.6500 8.3168 1.0106 + 8.7500 8.5149 0.9735 + 8.8500 9.1089 1.0208 + 8.9500 10.5941 0.9468 + 9.0500 9.5050 1.0137 + 9.1500 11.4851 1.0713 + 9.2500 11.3861 1.1138 + 9.3500 11.3861 1.0201 + 9.4500 10.0000 1.0198 + 9.5500 11.7822 1.0714 + 9.6500 12.3762 1.1059 + 9.7500 13.3663 1.0028 + 9.8500 11.5842 1.1810 + 9.9500 10.0990 0.9327 + 10.0500 10.1980 1.0486 + 10.1500 8.3168 0.8133 + 10.2500 9.1089 1.0780 + 10.3500 7.5248 0.8174 + 10.4500 8.0198 0.8249 + 10.5500 8.1188 0.9666 + 10.6500 6.4356 0.7561 + 10.7500 7.0297 0.8549 + 10.8500 4.8515 0.6725 + 10.9500 7.5248 0.8764 + 11.0500 7.2277 0.8845 + 11.1500 6.7327 0.9177 + 11.2500 7.2277 0.9178 + 11.3500 6.0396 0.9600 + 11.4500 5.9406 0.7639 + 11.5500 7.6238 0.8142 + 11.6500 6.0396 0.7756 + 11.7500 6.9307 0.9027 + 11.8500 6.9307 0.8572 + 11.9500 6.6337 0.9086 + 12.0500 8.1188 0.8685 + 12.1500 7.1287 0.8042 + 12.2500 7.7228 0.7985 + 12.3500 8.2178 0.9316 + 12.4500 9.2079 1.1286 + 12.5500 8.7129 0.9018 + 12.6500 7.2277 0.8015 + 12.7500 8.2178 0.8763 + 12.8500 6.5347 0.7929 + 12.9500 7.3267 0.8819 + 13.0500 6.2376 0.7727 + 13.1500 7.0297 0.7943 + 13.2500 7.6238 0.7369 + 13.3500 6.6337 0.7909 + 13.4500 7.7228 0.9474 + 13.5500 5.6436 0.6696 + 13.6500 3.9604 0.6645 + 13.7500 5.5446 0.6996 + 13.8500 4.9505 0.6727 + 13.9500 6.0396 0.7222 + 14.0500 4.9505 0.6422 + 14.1500 4.7525 0.7013 + 14.2500 3.9604 0.6013 + 14.3500 4.8515 0.6575 + 14.4500 4.4554 0.6241 + 14.5500 5.3465 0.7009 + 14.6500 3.4653 0.5733 + 14.7500 3.7624 0.6458 + 14.8500 3.9604 0.6645 + 14.9500 3.1683 0.5278 + 15.0500 5.1485 0.7696 + 15.1500 5.3465 0.7818 + 15.2500 5.2475 0.7013 + 15.3500 4.8515 0.7157 + 15.4500 5.6436 0.7130 + 15.5500 6.5347 0.7408 + 15.6500 5.6436 0.7927 + 15.7500 4.9505 0.7697 + 15.8500 5.6436 0.8175 + 15.9500 5.0495 0.7953 + 16.0500 4.9505 0.7297 + 16.1500 5.3465 0.7009 + 16.2500 5.8416 0.7109 + 16.3500 4.1584 0.6367 + 16.4500 3.8614 0.6476 + 16.5500 3.9604 0.6493 + 16.6500 4.0594 0.6030 + 16.7500 4.0594 0.6508 + 16.8500 3.5644 0.7012 + 16.9500 3.5644 0.6097 + 17.0500 2.9703 0.5576 + 17.1500 2.8713 0.4967 + 17.2500 2.8713 0.5355 + 17.3500 3.1683 0.5988 + 17.4500 3.1683 0.5085 + 17.5500 3.0693 0.6123 + 17.6500 2.7723 0.4923 + 17.7500 3.5644 0.5583 + 17.8500 4.3564 0.6696 + 17.9500 3.0693 0.5611 + 18.0500 4.0594 0.7507 + 18.1500 2.5743 0.5414 + 18.2500 2.9703 0.5752 + 18.3500 3.2673 0.5850 + 18.4500 3.3663 0.6209 + 18.5500 2.8713 0.5355 + 18.6500 3.9604 0.6493 + 18.7500 3.2673 0.5850 + 18.8500 3.4653 0.5556 + 18.9500 2.9703 0.5576 + 19.0500 4.3564 0.6390 + 19.1500 3.0693 0.5787 + 19.2500 2.4752 0.4562 + 19.3500 2.4752 0.5178 + 19.4500 3.1683 0.5988 + 19.5500 2.4752 0.5178 + 19.6500 1.9802 0.5103 + 19.7500 2.2772 0.4215 + 19.8500 2.6733 0.5812 + 19.9500 2.5743 0.4828 + 20.0500 2.0792 0.4317 + 20.1500 1.5842 0.4179 + 20.2500 1.4851 0.3843 + 20.3500 2.4752 0.4776 + 20.4500 2.1782 0.4817 + 20.5500 2.0792 0.4542 + 20.6500 2.4752 0.5178 + 20.7500 2.0792 0.4078 + 20.8500 2.7723 0.5314 + 20.9500 1.8812 0.4840 + 21.0500 2.3762 0.4929 + 21.1500 2.0792 0.4757 + 21.2500 2.1782 0.4605 + 21.3500 2.3762 0.4722 + 21.4500 2.4752 0.4981 + 21.5500 2.2772 0.5076 + 21.6500 2.5743 0.5226 + 21.7500 2.0792 0.4963 + 21.8500 1.8812 0.4407 + 21.9500 2.0792 0.5161 + 22.0500 1.7822 0.4335 + 22.1500 1.6832 0.4259 + 22.2500 2.1782 0.4817 + 22.3500 2.0792 0.4757 + 22.4500 2.0792 0.4542 + 22.5500 2.5743 0.5414 + 22.6500 2.5743 0.4828 + 22.7500 1.0891 0.3975 + 22.8500 1.1881 0.3818 + 22.9500 2.4752 0.4981 + 23.0500 1.7822 0.4098 + 23.1500 1.9802 0.4247 + 23.2500 1.2871 0.3366 + 23.3500 0.7921 0.2714 + 23.4500 1.9802 0.4903 + 23.5500 1.6832 0.4488 + 23.6500 1.4851 0.3574 + 23.7500 1.0891 0.3435 + 23.8500 0.7921 0.2714 + 23.9500 1.3861 0.3750 + 24.0500 2.1782 0.5021 + 24.1500 1.5842 0.4179 + 24.2500 1.8812 0.4629 + 24.3500 1.9802 0.4247 + 24.4500 1.8812 0.4629 + 24.5500 2.0792 0.4317 + 24.6500 1.0891 0.3975 + 24.7500 0.8911 0.3193 + 24.8500 1.6832 0.4017 + 24.9500 1.8812 0.4840 + 25.0500 1.3861 0.3750 + 25.1500 1.3861 0.3750 + 25.2500 1.7822 0.4335 + 25.3500 1.0891 0.3435 + 25.4500 0.4950 0.2180 + 25.5500 0.9901 0.3002 + 25.6500 0.9901 0.3607 + 25.7500 1.2871 0.3366 + 25.8500 0.7921 0.2714 + 25.9500 1.1881 0.3546 + 26.0500 0.5941 0.2765 + 26.1500 0.8911 0.3193 + 26.2500 0.6931 0.2552 + 26.3500 1.2871 0.3366 + 26.4500 0.5941 0.2376 + 26.5500 1.2871 0.3366 + 26.6500 0.4950 0.2180 + 26.7500 0.9901 0.3318 + 26.8500 1.1881 0.3546 + 26.9500 0.5941 0.2765 + 27.0500 0.7921 0.2714 + 27.1500 0.3960 0.1960 + 27.2500 0.4950 0.2180 + 27.3500 0.4950 0.2180 + 27.4500 0.6931 0.2552 + 27.5500 0.7921 0.2714 + 27.6500 0.9901 0.3318 + 27.7500 1.0891 0.3715 + 27.8500 0.4950 0.2599 + 27.9500 0.4950 0.2599 + 28.0500 0.3960 0.1960 + 28.1500 0.2970 0.1706 + 28.2500 0.6931 0.2552 + 28.3500 0.5941 0.2376 + 28.4500 0.7921 0.3060 + 28.5500 0.1980 0.1400 + 28.6500 0.0990 0.0995 + 28.7500 0.4950 0.2180 + 28.8500 0.1980 0.1400 + 28.9500 0.0990 0.0995 + 29.0500 0.3960 0.1960 + 29.1500 0.0990 0.0995 + 29.5500 0.0990 0.0995 + 29.6500 0.1980 0.1400 + 29.7500 0.2970 0.1706 + 29.9500 0.1980 0.1400 + 30.0500 0.0990 0.0995 + 30.1500 0.0990 0.0995 + 30.2500 0.0990 0.0995 + 30.3500 0.2970 0.1706 + 30.6500 0.1980 0.1400 + 30.9500 0.0990 0.0995 From b210788d3b1165652d92e7a198a213ef331d87ee Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 10:51:38 -0500 Subject: [PATCH 248/285] Actually run the two mask test --- test/Test_PairDist/RunTest.sh | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/test/Test_PairDist/RunTest.sh b/test/Test_PairDist/RunTest.sh index 679c6e928b..3cf4484eee 100755 --- a/test/Test_PairDist/RunTest.sh +++ b/test/Test_PairDist/RunTest.sh @@ -5,7 +5,7 @@ in=Pr.in out=Pr.dat -CleanFiles $in $out ortho.dat truncoct.dat +CleanFiles $in $out ortho.dat truncoct.dat twomask.dat INPUT="-i $in" @@ -43,6 +43,15 @@ EOF DoTest truncoct.dat.save truncoct.dat fi +UNITNAME='Pairdist test, 2 masks' +cat > $in < Date: Mon, 11 Jan 2021 11:20:42 -0500 Subject: [PATCH 249/285] Hide some debug info --- src/Action_PairDist.cpp | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/src/Action_PairDist.cpp b/src/Action_PairDist.cpp index ea28cc0fa1..60c92f58fc 100644 --- a/src/Action_PairDist.cpp +++ b/src/Action_PairDist.cpp @@ -198,14 +198,12 @@ Action::RetType Action_PairDist::DoAction(int frameNum, ActionFrame& frm) { void Action_PairDist::UpdateHistogramFrames() { for (unsigned long i = 0; i < histogram_.size(); i++) { - // DEBUG unsigned int ndata = (unsigned int)histogram_[i].nData(); if (ndata != nframes_) { - rprintf("DEBUG: Hist bin %lu frames does not match (%u vs %u)\n", i, ndata, nframes_); + //rprintf("DEBUG: Hist bin %lu frames does not match (%u vs %u)\n", i, ndata, nframes_); for (unsigned int idx = ndata; idx < nframes_; idx++) histogram_[i].accumulate( 0 ); } - //histogram_[i].Set_nData( nframes_ ); } } @@ -224,7 +222,7 @@ void Action_PairDist::UpdateHistogramFrames() { */ int Action_PairDist::SyncAction() { if (trajComm_.Size() > 1) { - rprintf("DEBUG: Total number of frames: %u\n", nframes_); + //rprintf("DEBUG: Total number of frames: %u\n", nframes_); // Ensure histogram bins have the correct count on this rank UpdateHistogramFrames(); // Get the total number of frames on all ranks. From 0cf4e8f6bde98d9577164053371d07058fe8c03d Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 13:06:53 -0500 Subject: [PATCH 250/285] First attempt at rotating unit cell vectors --- src/Action_Rmsd.cpp | 1 + src/Box.cpp | 16 ++++++++++++++++ src/Box.h | 3 +++ 3 files changed, 20 insertions(+) diff --git a/src/Action_Rmsd.cpp b/src/Action_Rmsd.cpp index 23c6b2a1d4..eabda9674d 100644 --- a/src/Action_Rmsd.cpp +++ b/src/Action_Rmsd.cpp @@ -382,6 +382,7 @@ Action::RetType Action_Rmsd::DoAction(int frameNum, ActionFrame& frm) { switch (mode_) { case ROT_AND_TRANS: frm.ModifyFrm().Trans_Rot_Trans(tgtTrans_, rot_, REF_.RefTrans()); + frm.ModifyFrm().ModifyBox().RotateUcell( rot_ ); err = Action::MODIFY_COORDS; break; case TRANS_ONLY: diff --git a/src/Box.cpp b/src/Box.cpp index 3ef26ee4a7..e58c84e469 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -697,6 +697,22 @@ void Box::AssignFromShapeMatrix(const double* shape) { } // ----------------------------------------------------------------------------- +/** Rotate unit cell vectors; recalculate fractional cell vectors. */ +void Box::RotateUcell(Matrix_3x3 const& rot) { + Vec3 ucellx = rot * unitCell_.Row1(); + Vec3 ucelly = rot * unitCell_.Row2(); + Vec3 ucellz = rot * unitCell_.Row3(); + ucellx.Print("ucellx"); + ucelly.Print("ucelly"); + ucellz.Print("ucellz"); + unitCell_ = Matrix_3x3( ucellx[0], ucellx[1], ucellx[2], + ucelly[0], ucelly[1], ucelly[2], + ucellz[0], ucellz[1], ucellz[2] ); + //unitCell_ = rot * unitCell_; + unitCell_.Print("RotatedUcell"); + CalcFracFromUcell(fracCell_, unitCell_); +} + /** Set 'shape' with values for symmetric shape matrix from XYZ ABG array. */ void Box::GetSymmetricShapeMatrix(double* shape) const { CalcShapeFromXyzAbg(shape, box_); diff --git a/src/Box.h b/src/Box.h index 948c3955ed..c043644ad3 100644 --- a/src/Box.h +++ b/src/Box.h @@ -30,6 +30,8 @@ class Box { # endif /// Remove all box information void SetNoBox(); + /// Rotate unit/frac cell vectors + void RotateUcell(Matrix_3x3 const&); /// \return Current cell shape based on lengths and angles CellShapeType CellShape() const; // ------------------------------------------- @@ -97,6 +99,7 @@ class Box { bool Is_X_Aligned() const; /// \return True if X-aligned and cell is orthogonal. bool Is_X_Aligned_Ortho() const; + /// \return true if the given angle is suitable for a truncated octahedron static bool IsTruncOct(double); // \return Truncated oct angle in degrees TODO should this be in Constants? From 4ebde0427f41a28c33f0c51dddd15c475bed8c9c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 13:14:33 -0500 Subject: [PATCH 251/285] Test that imaging after unit cell rotation works --- test/Test_RMSD/RunTest.sh | 18 +++++++++++++++++- test/Test_RMSD/distances.agr.save | 31 +++++++++++++++++++++++++++++++ 2 files changed, 48 insertions(+), 1 deletion(-) create mode 100644 test/Test_RMSD/distances.agr.save diff --git a/test/Test_RMSD/RunTest.sh b/test/Test_RMSD/RunTest.sh index 13c4a5f948..e081ec489a 100755 --- a/test/Test_RMSD/RunTest.sh +++ b/test/Test_RMSD/RunTest.sh @@ -6,7 +6,7 @@ CleanFiles rms.in rmsd.dat rms.mass.in rmsd.mass.dat rms.reftraj.in \ rmsd.reftraj.dat tz2.norotate.crd tz2.rotate.crd rmatrices.dat \ rmsd.refcoords.dat rms.dat NoMod.dat NoMod.crd.save NoMod.crd \ - vecs.dat Previous.dat + vecs.dat Previous.dat distances.agr TESTNAME='RMSD tests' Requires netcdf @@ -90,6 +90,22 @@ EOF DoTest Previous.dat.save Previous.dat fi +# Test imaging after unit cell rotation +UNITNAME='RMS: imaging after unit cell rotation' +TOP='-p ../tz2.ortho.parm7' +INPUT='-i rms.in' +cat > rms.in < Date: Mon, 11 Jan 2021 13:19:24 -0500 Subject: [PATCH 252/285] Hide debug info. Imaging after rms now works ok, remove warning. --- src/Action_Rmsd.cpp | 4 ---- src/Box.cpp | 12 +++++++----- 2 files changed, 7 insertions(+), 9 deletions(-) diff --git a/src/Action_Rmsd.cpp b/src/Action_Rmsd.cpp index eabda9674d..86674f6629 100644 --- a/src/Action_Rmsd.cpp +++ b/src/Action_Rmsd.cpp @@ -354,10 +354,6 @@ Action::RetType Action_Rmsd::Setup(ActionSetup& setup) { else if (err == 2) return Action::ERR; } - // Warn if PBC and rotating - if (fit_ && mode_ == ROT_AND_TRANS) - Action::CheckImageRotationWarning(setup, "the RMS-fit"); - return Action::OK; } diff --git a/src/Box.cpp b/src/Box.cpp index e58c84e469..b3f59bf73f 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -699,17 +699,19 @@ void Box::AssignFromShapeMatrix(const double* shape) { // ----------------------------------------------------------------------------- /** Rotate unit cell vectors; recalculate fractional cell vectors. */ void Box::RotateUcell(Matrix_3x3 const& rot) { + // Rotate each unit cell vector Vec3 ucellx = rot * unitCell_.Row1(); Vec3 ucelly = rot * unitCell_.Row2(); Vec3 ucellz = rot * unitCell_.Row3(); - ucellx.Print("ucellx"); - ucelly.Print("ucelly"); - ucellz.Print("ucellz"); + //ucellx.Print("ucellx"); + //ucelly.Print("ucelly"); + //ucellz.Print("ucellz"); + // Set new unit cell matrix unitCell_ = Matrix_3x3( ucellx[0], ucellx[1], ucellx[2], ucelly[0], ucelly[1], ucelly[2], ucellz[0], ucellz[1], ucellz[2] ); - //unitCell_ = rot * unitCell_; - unitCell_.Print("RotatedUcell"); + //unitCell_.Print("RotatedUcell"); + // Recalculate the fractional cell; volume is unchanged. CalcFracFromUcell(fracCell_, unitCell_); } From 0f99d9dc5aac3314e022c3b1bd48e690552bbde4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 11 Jan 2021 14:13:06 -0500 Subject: [PATCH 253/285] Add trajectory that has coords (but not unit cell) rotated and coords scaled --- test/Test_CheckStructure/RunTest.sh | 14 ++++++++------ .../tz2.truncoct.baducell.nc | Bin 0 -> 700588 bytes 2 files changed, 8 insertions(+), 6 deletions(-) create mode 100644 test/Test_CheckStructure/tz2.truncoct.baducell.nc diff --git a/test/Test_CheckStructure/RunTest.sh b/test/Test_CheckStructure/RunTest.sh index 839b9b4149..0a6d15a7d8 100755 --- a/test/Test_CheckStructure/RunTest.sh +++ b/test/Test_CheckStructure/RunTest.sh @@ -46,9 +46,10 @@ CheckFor netcdf if [ $? -eq 0 ] ; then cat > check.in < check.in <`O>#LyA7B+;gPT zzV9jRyH=&N{GLAV_x=6e|9f5kxvshIGtZnkbDlHjo|$vzjIEvhAQ2Ifq5sJe!uQ~n zk=`MGLf}71a&@?ORDgHz-=df>i+e|fg@}kKo)E$^zJ9^MUjGl_Z~fq4Zy&#Zv4!ye z#qkdHUlZ&dDJ=iRkrC#9`-%#P3jR-DfB8_g4G)is^bQ>B;1}u_=^f>_V(j0dpKnxH zWQ?$0+B-ZvIKWrPPgtn1DDt<>V05yXG5>E#L_{(?GR$Ad{$KcSouu!7(feB-{-3%< 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Roe" Date: Mon, 11 Jan 2021 16:08:04 -0500 Subject: [PATCH 254/285] x-align warning each writeFrame call --- src/Traj_AmberCoord.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index 0f16443d5f..7d2919f0de 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -163,9 +163,12 @@ int Traj_AmberCoord::writeFrame(int set, Frame const& frameOut) { case FRC : file_.DoubleToBuffer(frameOut.fAddress(), natom3_, outfmt_); break; } - if (numBoxCoords_ != 0) + if (numBoxCoords_ != 0) { + if (!frameOut.BoxCrd().Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Amber ASCII trajectory.\n", set+1); // FIXME: A bit of a hack here. Check for non-normal? file_.DoubleToBuffer(frameOut.BoxCrd().XyzPtr(), numBoxCoords_, outfmt_); + } if (file_.WriteFrame()) return 1; From ef5fd7cc427f27324c6347e1c832c94669c4328b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Jan 2021 10:46:10 -0500 Subject: [PATCH 255/285] Add routine to determine if matrix is symmetric --- src/Box.cpp | 38 +++++++++++++++++++++++--------------- src/Box.h | 2 ++ 2 files changed, 25 insertions(+), 15 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index b3f59bf73f..35c303b081 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -135,6 +135,21 @@ const char* Box::CellShapeStr_[] = { const char* Box::ParamStr_[] = { "X", "Y", "Z", "alpha", "beta", "gamma" }; // ----------------------------------------------------------------------------- +/** \return True if angle is truncated octahedron within a certain range. */ +bool Box::IsTruncOct(double angle) { + return (angle > TruncOctMin_ && angle < TruncOctMax_); +} + +/** \return True if the given truncated octahedral angle will cause imaging issues. */ +bool Box::BadTruncOctAngle(double angle) { + return (fabs( TRUNCOCTBETA_ - angle ) > TruncOctEps_); +} + +/** \return True if 'lhs' is approximately equal to 'rhs' */ +bool Box::IsEq(double lhs, double rhs) { + return (fabs(rhs - lhs) < EqEps_); +} + /** \return True if cell "A" axis is aligned along the X-axis (i.e. XYZ ABG reference). */ bool Box::Is_X_Aligned() const { if (fabs(unitCell_[1]) > Constants::SMALL) return false; @@ -156,6 +171,14 @@ bool Box::Is_X_Aligned_Ortho() const { return true; } +/** \return True if the matrix has symmetric off-diagonal elements. */ +bool Box::Is_Symmetric() const { + if (!IsEq(unitCell_[1], unitCell_[3])) return false; + if (!IsEq(unitCell_[2], unitCell_[6])) return false; + if (!IsEq(unitCell_[5], unitCell_[7])) return false; + return true; +} + /** For debugging purposes, print XYZ ABG and unit/frac cell matrices. */ void Box::printBoxStatus(const char* desc) const { mprintf("DEBUG: [%s] Box: %s is_x_aligned= %i ortho= %i\n", desc, CellShapeName(), (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); @@ -187,21 +210,6 @@ void Box::PrintDebug(const char* desc) const { desc, (int)Is_X_Aligned(), (int)Is_X_Aligned_Ortho()); } -/** \return True if angle is truncated octahedron within a certain range. */ -bool Box::IsTruncOct(double angle) { - return (angle > TruncOctMin_ && angle < TruncOctMax_); -} - -/** \return True if the given truncated octahedral angle will cause imaging issues. */ -bool Box::BadTruncOctAngle(double angle) { - return (fabs( TRUNCOCTBETA_ - angle ) > TruncOctEps_); -} - -/** \return True if 'lhs' is approximately equal to 'rhs' */ -bool Box::IsEq(double lhs, double rhs) { - return (fabs(rhs - lhs) < EqEps_); -} - /** \return Cell shape based on current XYZ (i.e. ABC) alpha beta gamma. */ Box::CellShapeType Box::CellShape() const { if (!HasBox()) return NO_SHAPE; diff --git a/src/Box.h b/src/Box.h index c043644ad3..55679db9b7 100644 --- a/src/Box.h +++ b/src/Box.h @@ -99,6 +99,8 @@ class Box { bool Is_X_Aligned() const; /// \return True if X-aligned and cell is orthogonal. bool Is_X_Aligned_Ortho() const; + /// \return True if unit cell off-diagonal elements are symmetric + bool Is_Symmetric() const; /// \return true if the given angle is suitable for a truncated octahedron static bool IsTruncOct(double); From 6fc0521cdf598aab3dec3f4f0a52f880f41f9785 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Jan 2021 12:30:45 -0500 Subject: [PATCH 256/285] Fix warning; should only occur if box is actually present. --- src/Traj_AmberCoord.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index 7d2919f0de..26b83aec8c 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -398,9 +398,6 @@ int Traj_AmberCoord::setupTrajout(FileName const& fname, Topology* trajParm, // on write mode, which is not known until now. natom3_ = trajParm->Natom() * 3; file_.SetupFrameBuffer( natom3_, 8, 10 ); - // Warn if not X-aligned - if (!CoordInfo().TrajBox().Is_X_Aligned()) - mprintf("Warning: Unit cell is not X-aligned. Box cannot be properly stored in this format.\n"); // If box coords are present, allocate extra space for them Box::CellShapeType cellShape = CoordInfo().TrajBox().CellShape(); switch (cellShape) { @@ -417,6 +414,10 @@ int Traj_AmberCoord::setupTrajout(FileName const& fname, Topology* trajParm, numBoxCoords_ = 6; } file_.ResizeBuffer( numBoxCoords_ ); + // Warn if not X-aligned + if (numBoxCoords_ > 0 && !CoordInfo().TrajBox().Is_X_Aligned()) + mprintf("Warning: Unit cell is not X-aligned. Box cannot be properly stored as Amber ASCII trajectory.\n"); + if (debug_>0) rprintf("(%s): Each frame has %lu bytes.\n", file_.Filename().base(), file_.FrameSize()); From 1edc101f98de298faa75ce188a97e1da369b40e0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Jan 2021 13:21:28 -0500 Subject: [PATCH 257/285] For charmm trajectory, ensure unit cell matrix is symmetric if writing shape matrix; if not and x-aligned, write older version charmm traj with abc alpha beta gamma. --- src/Traj_CharmmDcd.cpp | 35 ++++++++++++++++++++++++++++++++--- 1 file changed, 32 insertions(+), 3 deletions(-) diff --git a/src/Traj_CharmmDcd.cpp b/src/Traj_CharmmDcd.cpp index 1b3c69089b..8f44f0dcfe 100644 --- a/src/Traj_CharmmDcd.cpp +++ b/src/Traj_CharmmDcd.cpp @@ -287,7 +287,6 @@ int Traj_CharmmDcd::setupTrajin(FileName const& fname, Topology* trajParm) Box box; if (boxBytes_) { double boxtmp[6]; - if (charmmCellType_ == SHAPE) if (ReadBox( boxtmp )) return TRAJIN_ERR; if (charmmCellType_ == SHAPE) { mprintf("\tVersion >= 22; assuming shape matrix is stored.\n"); @@ -496,6 +495,7 @@ int Traj_CharmmDcd::ReadBox(double* boxtmp) { boxtmp[3] = box[3]; boxtmp[4] = box[4]; boxtmp[5] = box[5]; + //mprintf("DEBUG: charmm box read ucell: %f %f %f %f %f %f\n", boxtmp[0], boxtmp[1], boxtmp[2], boxtmp[3], boxtmp[4], boxtmp[5]); } return 0; } @@ -608,6 +608,30 @@ int Traj_CharmmDcd::setupTrajout(FileName const& fname, Topology* trajParm, { if (!append) { SetCoordInfo( cInfoIn ); + // Check if the cell is symmetric for SHAPE, or X-aligned for UCELL + if (CoordInfo().TrajBox().HasBox()) { + bool box_ok = true; + if (charmmCellType_ == UNKNOWN || charmmCellType_ == SHAPE) { + if (!CoordInfo().TrajBox().Is_Symmetric()) { + box_ok = false; + mprintf("Warning: Unit cell matrix is not symmetric.\n"); + if (charmmCellType_ == UNKNOWN) { + if (CoordInfo().TrajBox().Is_X_Aligned()) { + mprintf("Warning: Storing 3xlengths and 3x angles instead of shape matrix.\n"); + charmmCellType_ = UCELL; + box_ok = true; + } + } + } + } else if (charmmCellType_ == UCELL) { + if (!CoordInfo().TrajBox().Is_X_Aligned()) { + box_ok = false; + mprintf("Warning: Unit cell is not X-aligned.\n"); + } + } + if (!box_ok) + mprintf("Warning: Box cannot be properly stored as Charmm DCD.\n"); + } dcdatom_ = trajParm->Natom(); // dcdframes = trajParm->parmFrames; dcdframes_ = 0; @@ -723,9 +747,13 @@ int Traj_CharmmDcd::writeFrame(int set, Frame const& frameOut) { // Box coords - 6 doubles, 48 bytes if (boxBytes_ != 0) { double boxtmp[6]; - if (charmmCellType_ == SHAPE) + if (charmmCellType_ == SHAPE) { + if (!frameOut.BoxCrd().Is_Symmetric()) + mprintf("Warning: Set %i; unit cell is not symmetric. Box cannot be properly stored as Charmm DCD.\n", set+1); frameOut.BoxCrd().GetSymmetricShapeMatrix( boxtmp ); - else { + } else { + if (!frameOut.BoxCrd().Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Charmm DCD.\n", set+1); /* The format for the 'box' array used in cpptraj is not the same as the * one used for NAMD/CHARMM dcd files. Refer to the reading routine above * for a description of the box info. @@ -734,6 +762,7 @@ int Traj_CharmmDcd::writeFrame(int set, Frame const& frameOut) { boxtmp[2] = frameOut.BoxCrd().Param(Box::Y); boxtmp[5] = frameOut.BoxCrd().Param(Box::Z); // The angles must be reported in cos(angle) format + // TODO set cos(90) to zero? boxtmp[1] = cos(frameOut.BoxCrd().Param(Box::GAMMA) * Constants::DEGRAD); boxtmp[3] = cos(frameOut.BoxCrd().Param(Box::BETA ) * Constants::DEGRAD); boxtmp[4] = cos(frameOut.BoxCrd().Param(Box::ALPHA) * Constants::DEGRAD); From d54998fa6b79fa0ed546965c547958d70cab8e2f Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Jan 2021 15:13:34 -0500 Subject: [PATCH 258/285] Warn about X-alignment for netcdf --- src/NetcdfFile.cpp | 3 +++ src/Traj_AmberCoord.cpp | 1 - src/Traj_AmberNetcdf.cpp | 2 ++ 3 files changed, 5 insertions(+), 1 deletion(-) diff --git a/src/NetcdfFile.cpp b/src/NetcdfFile.cpp index 2435db6976..c0936ba514 100644 --- a/src/NetcdfFile.cpp +++ b/src/NetcdfFile.cpp @@ -907,6 +907,9 @@ int NetcdfFile::NC_create(std::string const& Name, NCTYPE typeIn, int natomIn, } // Box Info if (coordInfo.HasBox()) { + // Check x-aligned + if (!coordInfo.TrajBox().Is_X_Aligned()) + mprintf("Warning: Unit cell is not X-aligned. Box cannot be properly stored as Amber NetCDF\n"); // Cell Spatial if ( NC::CheckErr( nc_def_dim( ncid_, NCCELL_SPATIAL, 3, &cell_spatialDID_)) ) { mprinterr("Error: Defining cell spatial dimension.\n"); diff --git a/src/Traj_AmberCoord.cpp b/src/Traj_AmberCoord.cpp index 26b83aec8c..d4d0893566 100644 --- a/src/Traj_AmberCoord.cpp +++ b/src/Traj_AmberCoord.cpp @@ -166,7 +166,6 @@ int Traj_AmberCoord::writeFrame(int set, Frame const& frameOut) { if (numBoxCoords_ != 0) { if (!frameOut.BoxCrd().Is_X_Aligned()) mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Amber ASCII trajectory.\n", set+1); - // FIXME: A bit of a hack here. Check for non-normal? file_.DoubleToBuffer(frameOut.BoxCrd().XyzPtr(), numBoxCoords_, outfmt_); } diff --git a/src/Traj_AmberNetcdf.cpp b/src/Traj_AmberNetcdf.cpp index cc08618f8d..157a7fe14d 100644 --- a/src/Traj_AmberNetcdf.cpp +++ b/src/Traj_AmberNetcdf.cpp @@ -360,6 +360,8 @@ int Traj_AmberNetcdf::writeFrame(int set, Frame const& frameOut) { // Write box if (cellLengthVID_ != -1) { + if (!frameOut.BoxCrd().Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Amber NetCDF trajectory.\n", set+1); count_[1] = 3; count_[2] = 0; if (NC::CheckErr(nc_put_vara_double(ncid_, cellLengthVID_, start_, count_, From 56bb8d867f413ee19600d9981d6235c27815fa49 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Jan 2021 15:17:15 -0500 Subject: [PATCH 259/285] X-align warnings for netcdf restart/ensemble --- src/Traj_AmberRestartNC.cpp | 2 ++ src/Traj_NcEnsemble.cpp | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/Traj_AmberRestartNC.cpp b/src/Traj_AmberRestartNC.cpp index 9de936aaf3..4baf768394 100644 --- a/src/Traj_AmberRestartNC.cpp +++ b/src/Traj_AmberRestartNC.cpp @@ -290,6 +290,8 @@ int Traj_AmberRestartNC::writeFrame(int set, Frame const& frameOut) { // write box if (cellLengthVID_ != -1) { + if (!frameOut.BoxCrd().Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Amber NetCDF restart.\n", set+1); count_[0] = 3; count_[1] = 0; if (NC::CheckErr(nc_put_vara_double(ncid_,cellLengthVID_,start_,count_,frameOut.BoxCrd().XyzPtr()))) diff --git a/src/Traj_NcEnsemble.cpp b/src/Traj_NcEnsemble.cpp index 29ba2860bd..63dadd227c 100644 --- a/src/Traj_NcEnsemble.cpp +++ b/src/Traj_NcEnsemble.cpp @@ -382,6 +382,8 @@ int Traj_NcEnsemble::writeArray(int set, FramePtrArray const& Farray) { } // Write box if (cellLengthVID_ != -1) { + if (!frm->BoxCrd().Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Amber NetCDF ensemble.\n", set+1); count_[2] = 3; # ifdef HAS_PNETCDF if (ncmpi_put_vara_double_all(ncid_,cellLengthVID_,start_,count_,frm->BoxCrd().XyzPtr())) From 821ec4dcdd059e11ae31d359e06acd079d7629b8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 12 Jan 2021 15:45:30 -0500 Subject: [PATCH 260/285] X-align warning for pdb --- src/Traj_PDBfile.cpp | 17 +++++++++++++---- src/Traj_PDBfile.h | 1 + 2 files changed, 14 insertions(+), 4 deletions(-) diff --git a/src/Traj_PDBfile.cpp b/src/Traj_PDBfile.cpp index 6651bcec6c..14dce106e7 100644 --- a/src/Traj_PDBfile.cpp +++ b/src/Traj_PDBfile.cpp @@ -734,6 +734,8 @@ int Traj_PDBfile::setupTrajout(FileName const& fname, Topology* trajParm, } write_cryst1_ = (CoordInfo().TrajBox().HasBox()); if (write_cryst1_) { + if (!CoordInfo().TrajBox().Is_X_Aligned()) + mprintf("Warning: Unit cell is not X-aligned. Box cannot be properly stored in PBD CRYST1.\n"); if (pdbWriteMode_==MODEL) mprintf("Warning: For PDB with MODEL, box coords for first frame only will be written to CRYST1.\n"); if (space_group_.empty()) @@ -824,6 +826,15 @@ void Traj_PDBfile::WriteBonds() { } } +/** Write the CRYST1 record from box. */ +void Traj_PDBfile::writeBox(int set, Box const& box) { + if (write_cryst1_) { + if (!box.Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored in PDB CRYST1.\n", set+1); + file_.WriteCRYST1( box.XyzPtr(), space_group_.c_str() ); + } +} + // Traj_PDBfile::writeFrame() /** Write the frame (model) to PDB file. */ int Traj_PDBfile::writeFrame(int set, Frame const& frameOut) { @@ -833,14 +844,12 @@ int Traj_PDBfile::writeFrame(int set, Frame const& frameOut) { if (!Title().empty()) file_.WriteTITLE( Title() ); WriteDisulfides(frameOut); - if (write_cryst1_) - file_.WriteCRYST1( frameOut.BoxCrd().XyzPtr(), space_group_.c_str() ); + writeBox( set, frameOut.BoxCrd() ); } else { // Write disulfides/box coords, first frame only. if (firstframe_) { WriteDisulfides(frameOut); - if (write_cryst1_) - file_.WriteCRYST1( frameOut.BoxCrd().XyzPtr(), space_group_.c_str() ); + writeBox( set, frameOut.BoxCrd() ); firstframe_ = false; } } diff --git a/src/Traj_PDBfile.h b/src/Traj_PDBfile.h index 49628a2971..719b287eaf 100644 --- a/src/Traj_PDBfile.h +++ b/src/Traj_PDBfile.h @@ -47,6 +47,7 @@ class Traj_PDBfile: public TrajectoryIO { void WriteDisulfides(Frame const&); void WriteBonds(); + void writeBox(int, Box const&); /// Used to set up B-factor/occupancy data from DataSets int AssignData(Darray&, DataSet*, Topology const&, bool, const char*, double) const; /// Used to scale Bfactor/occupancy data between set values From 3e5e5be5afccb7b010c78f9d26ac5d4b66db73c4 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 14:32:23 -0500 Subject: [PATCH 261/285] Add X-align check for Amber restart --- src/Traj_AmberRestart.cpp | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/src/Traj_AmberRestart.cpp b/src/Traj_AmberRestart.cpp index beb933fed9..06aea4ec5e 100644 --- a/src/Traj_AmberRestart.cpp +++ b/src/Traj_AmberRestart.cpp @@ -111,6 +111,8 @@ int Traj_AmberRestart::setupTrajout(FileName const& fname, Topology* trajParm, file_.ResizeBuffer( natom3_ ); // If box coords are present, allocate extra space for them if (CoordInfo().HasBox()) { + if (!CoordInfo().TrajBox().Is_X_Aligned()) + mprintf("Warning: Unit cell is not X-aligned. Box cannot be properly stored as Amber ASCII restart.\n"); numBoxCoords_ = 6; file_.ResizeBuffer( numBoxCoords_ ); } @@ -363,8 +365,11 @@ int Traj_AmberRestart::writeFrame(int set, Frame const& frameOut) { if (CoordInfo().HasVel() && frameOut.HasVelocity()) file_.DoubleToBuffer(frameOut.vAddress(), natom3_, "%12.7f"); // Write box to buffer - if (numBoxCoords_!=0) + if (numBoxCoords_!=0) { + if (!frameOut.BoxCrd().Is_X_Aligned()) + mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Amber ASCII restart.\n", set+1); file_.DoubleToBuffer(frameOut.BoxCrd().XyzPtr(), numBoxCoords_, "%12.7f"); + } if (file_.WriteFrame()) return 1; From 400f5586bbe93d07d406c68979211037330525ad Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 14:48:04 -0500 Subject: [PATCH 262/285] Have align command rotate unit cell. Ensure it works --- src/Action_Align.cpp | 4 +--- test/Test_Align/RunTest.sh | 14 +++++++++++++- 2 files changed, 14 insertions(+), 4 deletions(-) diff --git a/src/Action_Align.cpp b/src/Action_Align.cpp index 24e324462a..b7ab79dfd9 100644 --- a/src/Action_Align.cpp +++ b/src/Action_Align.cpp @@ -84,9 +84,6 @@ Action::RetType Action_Align::Setup(ActionSetup& setup) { if (REF_.SetupRef(setup.Top(), tgtMask_.Nselected())) return Action::SKIP; - // Warn if PBC and rotating - Action::CheckImageRotationWarning(setup, "the alignment"); - return Action::OK; } @@ -98,6 +95,7 @@ Action::RetType Action_Align::DoAction(int frameNum, ActionFrame& frm) { tgtFrame_.SetCoordinates(frm.Frm(), tgtMask_); tgtFrame_.RMSD_CenteredRef(REF_.SelectedRef(), rot_, tgtTrans_, useMass_); frm.ModifyFrm().Trans_Rot_Trans(movMask_, tgtTrans_, rot_, REF_.RefTrans()); + frm.ModifyFrm().ModifyBox().RotateUcell( rot_ ); REF_.PreviousRef( frm.Frm() ); return Action::MODIFY_COORDS; } diff --git a/test/Test_Align/RunTest.sh b/test/Test_Align/RunTest.sh index 68ce1636b4..141c545a98 100755 --- a/test/Test_Align/RunTest.sh +++ b/test/Test_Align/RunTest.sh @@ -3,7 +3,7 @@ . ../MasterTest.sh # Clean -CleanFiles rms.in rmsd.dat rmsd.mass.dat rmsd.reftraj.dat +CleanFiles rms.in rmsd.dat rmsd.mass.dat rmsd.reftraj.dat report.?.dat TESTNAME='Align tests' Requires netcdf maxthreads 10 @@ -28,6 +28,18 @@ DoTest ../Test_RMSD/rmsd.dat.save rmsd.dat DoTest ../Test_RMSD/rmsd.mass.dat.save rmsd.mass.dat DoTest ../Test_RMSD/rmsd.reftraj.dat.save rmsd.reftraj.dat +# Check before and after alignment should be the same +cat > rms.in < Date: Wed, 13 Jan 2021 14:51:29 -0500 Subject: [PATCH 263/285] Rotate unit cell vectors after rms fit --- src/Action_AtomMap.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_AtomMap.cpp b/src/Action_AtomMap.cpp index edc069fd39..fea25e00bd 100644 --- a/src/Action_AtomMap.cpp +++ b/src/Action_AtomMap.cpp @@ -232,7 +232,6 @@ Action::RetType Action_AtomMap::Setup(ActionSetup& setup) { } if (rmsfit_) { mprintf("\trmsfit specified, %i atoms.\n",rmsRefFrame_.Natom()); - Action::CheckImageRotationWarning(setup, "the RMS-fit"); return Action::OK; } mprintf("\tMap for parm %s -> %s (%i atom).\n",TgtFrame_->Top().c_str(), @@ -257,6 +256,7 @@ Action::RetType Action_AtomMap::DoAction(int frameNum, ActionFrame& frm) { Vec3 Trans, refTrans; double R = rmsTgtFrame_.RMSD(rmsRefFrame_, Rot, Trans, refTrans, false); frm.ModifyFrm().Trans_Rot_Trans(Trans, Rot, refTrans); + frm.ModifyFrm().ModifyBox().RotateUcell( Rot ); if (rmsdata_!=0) rmsdata_->Add(frameNum, &R); } else { From a70a3b7c0fb482590a7d0882a03b4e89e9de5dd5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 14:54:49 -0500 Subject: [PATCH 264/285] No need to rotate unit cell vectors if no box info --- src/Box.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Box.cpp b/src/Box.cpp index 35c303b081..14bbc9208b 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -707,6 +707,7 @@ void Box::AssignFromShapeMatrix(const double* shape) { // ----------------------------------------------------------------------------- /** Rotate unit cell vectors; recalculate fractional cell vectors. */ void Box::RotateUcell(Matrix_3x3 const& rot) { + if (!HasBox()) return; // Rotate each unit cell vector Vec3 ucellx = rot * unitCell_.Row1(); Vec3 ucelly = rot * unitCell_.Row2(); From b3a4d425885608b9796bbb370047822f205430c9 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 15:00:20 -0500 Subject: [PATCH 265/285] Rotate unit cell when fitting symm rmsd calc --- src/Action_SymmetricRmsd.cpp | 6 +++--- src/SymmetricRmsdCalc.cpp | 2 ++ 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/src/Action_SymmetricRmsd.cpp b/src/Action_SymmetricRmsd.cpp index 1386797284..e5c71c8587 100644 --- a/src/Action_SymmetricRmsd.cpp +++ b/src/Action_SymmetricRmsd.cpp @@ -83,8 +83,6 @@ Action::RetType Action_SymmetricRmsd::Setup(ActionSetup& setup) { // Reference frame setup if (REF_.SetupRef(setup.Top(), tgtMask_.Nselected())) return Action::ERR; - if (SRMSD_.Fit()) - Action::CheckImageRotationWarning(setup, "the RMS fit"); return Action::OK; } @@ -106,8 +104,10 @@ Action::RetType Action_SymmetricRmsd::DoAction(int frameNum, ActionFrame& frm) { remapFrame_.SetCoordinatesByMap( frm.Frm(), targetMap_ ); frm.SetFrame( &remapFrame_ ); } - if ( SRMSD_.Fit() ) + if ( SRMSD_.Fit() ) { frm.ModifyFrm().Trans_Rot_Trans( SRMSD_.TgtTrans(), SRMSD_.RotMatrix(), REF_.RefTrans() ); + frm.ModifyFrm().ModifyBox().RotateUcell( SRMSD_.RotMatrix() ); + } REF_.PreviousRef( frm.Frm() ); return action_return_; diff --git a/src/SymmetricRmsdCalc.cpp b/src/SymmetricRmsdCalc.cpp index ddb01c6453..f145a50c8a 100644 --- a/src/SymmetricRmsdCalc.cpp +++ b/src/SymmetricRmsdCalc.cpp @@ -129,6 +129,8 @@ double SymmetricRmsdCalc::SymmRMSD_CenteredRef(Frame const& selectedTgt, Frame c // Since tgtRemap is moved to origin during RMSD calc and centeredREF // should already be at the origin, just rotate. tgtRemap_.Rotate( rotMatrix_ ); + // Since tgtRemap_ is only ever used privately, no need to rotate unit cell + //tgtRemap_.ModifyBox().RotateUcell( rotMatrix_ ); } // Correct RMSD for symmetry for (AtomIndexArray::const_iterator symmatoms = SymmetricAtomIndices_.begin(); From 83c580b90ca9d4c084c7de23da6822209ef3037b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 15:01:32 -0500 Subject: [PATCH 266/285] Rotation warning is misplaced here since the entire cell is not rotated --- src/Action_MakeStructure.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/Action_MakeStructure.cpp b/src/Action_MakeStructure.cpp index 5b39e9405e..67e25b6af0 100644 --- a/src/Action_MakeStructure.cpp +++ b/src/Action_MakeStructure.cpp @@ -405,7 +405,6 @@ Action::RetType Action_MakeStructure::Setup(ActionSetup& setup) { mprintf("\n"); } // END loop over SS types CurrentParm_ = setup.TopAddress(); - Action::CheckImageRotationWarning(setup, "structure modification"); return Action::OK; } From 037bff33bf738eb9d7b9ede353d3b9f5d6bc5505 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 15:15:13 -0500 Subject: [PATCH 267/285] Also rotate cell in principle when rotation active --- src/Action_Principal.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/Action_Principal.cpp b/src/Action_Principal.cpp index 6967a5f562..98cb9d4766 100644 --- a/src/Action_Principal.cpp +++ b/src/Action_Principal.cpp @@ -78,8 +78,6 @@ Action::RetType Action_Principal::Setup(ActionSetup& setup) { mprintf("Warning: No atoms selected for %s [%s].\n",setup.Top().c_str(), mask_.MaskString()); return Action::SKIP; } - if (doRotation_) - Action::CheckImageRotationWarning(setup, "principal alignment"); return Action::OK; } @@ -112,6 +110,7 @@ Action::RetType Action_Principal::DoAction(int frameNum, ActionFrame& frm) { // inverse rotation. if (doRotation_) { frm.ModifyFrm().Rotate( Inertia ); + frm.ModifyFrm().ModifyBox().RotateUcell( Inertia ); return Action::MODIFY_COORDS; } return Action::OK; From cab90346e3cc81066c7b58841d1f5e61f2d7680c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 15:53:38 -0500 Subject: [PATCH 268/285] If all atoms selected in rotate action, rotate unit cell vectors as well. --- src/Action_Rotate.cpp | 37 +++++++++++++++++++++++++++++++------ src/Action_Rotate.h | 1 + src/Box.cpp | 15 +++++++++++++++ src/Box.h | 2 ++ 4 files changed, 49 insertions(+), 6 deletions(-) diff --git a/src/Action_Rotate.cpp b/src/Action_Rotate.cpp index b5458a503d..0cc1590922 100644 --- a/src/Action_Rotate.cpp +++ b/src/Action_Rotate.cpp @@ -2,10 +2,16 @@ #include "CpptrajStdio.h" #include "Constants.h" -// CONSTRUCTOR +/** CONSTRUCTOR */ Action_Rotate::Action_Rotate() : - rmatrices_(0), delta_(0.0), mode_(ROTATE), inverse_(false) { } + rmatrices_(0), + delta_(0.0), + mode_(ROTATE), + inverse_(false), + all_atoms_selected_(false) +{ } +/** Action help. */ void Action_Rotate::Help() const { mprintf("\t[] { [x ] [y ] [z ] |\n" "\t axis0 axis1 |\n" @@ -15,6 +21,7 @@ void Action_Rotate::Help() const { " the specified data set.\n"); } +/** Initialize action. */ Action::RetType Action_Rotate::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { double xrot = 0.0, yrot = 0.0, zrot = 0.0; @@ -75,6 +82,7 @@ Action::RetType Action_Rotate::Init(ArgList& actionArgs, ActionInit& init, int d return Action::OK; } +/** Set up action. */ Action::RetType Action_Rotate::Setup(ActionSetup& setup) { if ( setup.Top().SetupIntegerMask( mask_ ) ) return Action::ERR; mask_.MaskInfo(); @@ -82,6 +90,11 @@ Action::RetType Action_Rotate::Setup(ActionSetup& setup) { mprintf("Warning: No atoms selected.\n"); return Action::SKIP; } + all_atoms_selected_ = (mask_.Nselected() == setup.Top().Natom()); + if (all_atoms_selected_) + mprintf("\tAll atoms selected for rotation. Rotating unit cell vectors as well.\n"); + else + mprintf("\tNot all atoms selected for rotation. Not rotating unit cell vectors.\n"); if (mode_ == AXIS) { if ( setup.Top().SetupIntegerMask( axis0_ ) || setup.Top().SetupIntegerMask( axis1_ ) ) @@ -93,23 +106,32 @@ Action::RetType Action_Rotate::Setup(ActionSetup& setup) { return Action::SKIP; } } - Action::CheckImageRotationWarning(setup, "the rotation"); return Action::OK; } +/** Do action. */ Action::RetType Action_Rotate::DoAction(int frameNum, ActionFrame& frm) { switch (mode_) { - case ROTATE : frm.ModifyFrm().Rotate(RotMatrix_, mask_); break; + case ROTATE : + frm.ModifyFrm().Rotate(RotMatrix_, mask_); + if (all_atoms_selected_) + frm.ModifyFrm().ModifyBox().RotateUcell( RotMatrix_ ); + break; case DATASET: if (frm.TrajoutNum() >= (int)rmatrices_->Size()) { mprintf("Warning: Frame %i out of range for set '%s'\n", frm.TrajoutNum()+1, rmatrices_->legend()); return Action::ERR; } - if (inverse_) + if (inverse_) { frm.ModifyFrm().InverseRotate((*rmatrices_)[frm.TrajoutNum()], mask_); - else + if (all_atoms_selected_) + frm.ModifyFrm().ModifyBox().InverseRotateUcell( (*rmatrices_)[frm.TrajoutNum()] ); + } else { frm.ModifyFrm().Rotate((*rmatrices_)[frm.TrajoutNum()], mask_); + if (all_atoms_selected_) + frm.ModifyFrm().ModifyBox().RotateUcell( (*rmatrices_)[frm.TrajoutNum()] ); + } break; case AXIS : Vec3 a0 = frm.Frm().VCenterOfMass(axis0_); @@ -117,9 +139,12 @@ Action::RetType Action_Rotate::DoAction(int frameNum, ActionFrame& frm) { frm.Frm().VCenterOfMass(axis1_) ); RotMatrix_.CalcRotationMatrix(axisOfRotation, delta_); frm.ModifyFrm().Rotate(RotMatrix_, mask_); + if (all_atoms_selected_) + frm.ModifyFrm().ModifyBox().RotateUcell( RotMatrix_ ); // SetAxisOfRotation moves a0 to center; move back. frm.ModifyFrm().Translate( a0 ); break; } + return Action::MODIFY_COORDS; } diff --git a/src/Action_Rotate.h b/src/Action_Rotate.h index bf8fae91b1..4dd9c0ade2 100644 --- a/src/Action_Rotate.h +++ b/src/Action_Rotate.h @@ -22,5 +22,6 @@ class Action_Rotate : public Action { double delta_; ///< Degrees to rotate if mode is AXIS ModeType mode_; ///< Mode to use. bool inverse_; ///< If true perform an inverse rotation. + bool all_atoms_selected_; ///< If true all atoms selected for rotation }; #endif diff --git a/src/Box.cpp b/src/Box.cpp index 14bbc9208b..ac7d6a96f3 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -724,6 +724,21 @@ void Box::RotateUcell(Matrix_3x3 const& rot) { CalcFracFromUcell(fracCell_, unitCell_); } +/** Inverse rotation of unit cell vectors; recalculate fractional cell vectors. */ +void Box::InverseRotateUcell(Matrix_3x3 const& rot) { + if (!HasBox()) return; + // Inverse rotate each unit cell vector + Vec3 ucellx = rot.TransposeMult( unitCell_.Row1() ); + Vec3 ucelly = rot.TransposeMult( unitCell_.Row2() ); + Vec3 ucellz = rot.TransposeMult( unitCell_.Row3() ); + // Set new unit cell matrix + unitCell_ = Matrix_3x3( ucellx[0], ucellx[1], ucellx[2], + ucelly[0], ucelly[1], ucelly[2], + ucellz[0], ucellz[1], ucellz[2] ); + // Recalculate the fractional cell; volume is unchanged. + CalcFracFromUcell(fracCell_, unitCell_); +} + /** Set 'shape' with values for symmetric shape matrix from XYZ ABG array. */ void Box::GetSymmetricShapeMatrix(double* shape) const { CalcShapeFromXyzAbg(shape, box_); diff --git a/src/Box.h b/src/Box.h index 55679db9b7..c131e616ca 100644 --- a/src/Box.h +++ b/src/Box.h @@ -32,6 +32,8 @@ class Box { void SetNoBox(); /// Rotate unit/frac cell vectors void RotateUcell(Matrix_3x3 const&); + /// Inverse rotate unit/frac cell vectors + void InverseRotateUcell(Matrix_3x3 const&); /// \return Current cell shape based on lengths and angles CellShapeType CellShape() const; // ------------------------------------------- From d34c5157609e869f143c45bf5c940e57df179a99 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 16:01:48 -0500 Subject: [PATCH 269/285] CheckImageWarning no longer needed; warnings are printed by individual trajectory formats if format does not support writing rotated unit cell vectors. --- src/Action.cpp | 10 ---------- src/Action.h | 3 --- src/cpptrajdepend | 1 - src/cpptrajfiles | 1 - 4 files changed, 15 deletions(-) delete mode 100644 src/Action.cpp diff --git a/src/Action.cpp b/src/Action.cpp deleted file mode 100644 index e192c63caf..0000000000 --- a/src/Action.cpp +++ /dev/null @@ -1,10 +0,0 @@ -#include "Action.h" -#include "CpptrajStdio.h" - -void Action::CheckImageRotationWarning(ActionSetup const& setup, const char* desc) { - if (setup.CoordInfo().TrajBox().HasBox()) { - mprintf("Warning: Coordinates are being rotated and box coordinates are present.\n" - "Warning: Unit cell vectors are NOT rotated; imaging will not be possible\n" - "Warning: after %s is performed.\n", desc); - } -} diff --git a/src/Action.h b/src/Action.h index 0516c6e3bc..c6de35b1cc 100644 --- a/src/Action.h +++ b/src/Action.h @@ -60,8 +60,5 @@ class Action : public DispatchObject { /// Process array of frames before start required by ranks > 0 (not called by master) virtual int ParallelPreloadFrames(FArray const&) { return 0; } // TODO: pure virtual # endif - protected: - /// Print a warning that imaging will not be possible if coordinates are being rotated. - static void CheckImageRotationWarning(ActionSetup const&, const char*); }; #endif diff --git a/src/cpptrajdepend b/src/cpptrajdepend index 08c61b7e18..6a75f1e013 100644 --- a/src/cpptrajdepend +++ b/src/cpptrajdepend @@ -1,4 +1,3 @@ -Action.o : Action.cpp Action.h ActionState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ActionFrameCounter.o : ActionFrameCounter.cpp ActionFrameCounter.h ArgList.h CpptrajStdio.h ActionList.o : ActionList.cpp Action.h ActionList.h ActionState.h ArgList.h AssociatedData.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DataSet_Coords.h DataSet_Coords_REF.h Dimension.h DispatchObject.h FileIO.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h MetaData.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h Range.h ReferenceFrame.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h TextFormat.h Timer.h Topology.h TypeNameHolder.h Unit.h Vec3.h ActionTopWriter.o : ActionTopWriter.cpp ActionTopWriter.h ArgList.h Atom.h AtomMask.h AtomType.h BaseIOtype.h Box.h Constants.h CoordinateInfo.h CpptrajStdio.h FileName.h FileTypes.h Frame.h MaskToken.h Matrix_3x3.h Molecule.h NameType.h Parallel.h ParameterHolders.h ParameterSet.h ParameterTypes.h ParmFile.h Range.h ReplicaDimArray.h Residue.h Segment.h SymbolExporting.h Topology.h TypeNameHolder.h Unit.h Vec3.h diff --git a/src/cpptrajfiles b/src/cpptrajfiles index 40b68f83b7..d69fb355dd 100644 --- a/src/cpptrajfiles +++ b/src/cpptrajfiles @@ -2,7 +2,6 @@ # differently for each will go into SOURCES/LIBCPPTRAJ_OBJECTS respectively. COMMON_SOURCES= \ SpaceGroup.cpp \ - Action.cpp \ ActionFrameCounter.cpp \ ActionList.cpp \ ActionTopWriter.cpp \ From 673126678e81f6238d5af533edf1a2ffbdd55542 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Wed, 13 Jan 2021 18:33:02 -0500 Subject: [PATCH 270/285] Protect in parallel --- test/Test_NativeContacts/RunTest.sh | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/test/Test_NativeContacts/RunTest.sh b/test/Test_NativeContacts/RunTest.sh index b61bc4ebd9..bd087817ec 100755 --- a/test/Test_NativeContacts/RunTest.sh +++ b/test/Test_NativeContacts/RunTest.sh @@ -65,14 +65,17 @@ EOF fi UNITNAME='NativeContacts test, orthorhombic imaging.' -cat > nc.in < nc.in < Date: Thu, 14 Jan 2021 08:53:45 -0500 Subject: [PATCH 271/285] Add subsection about the X-aligned warning that can pop up when writing trajectories. --- doc/cpptraj.lyx | 73 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 73 insertions(+) diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index bfc1e487dd..5e02b72cc6 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -15595,6 +15595,79 @@ trajout output.crd onlyframes 2,5-7 only frames 2, 5, 6, and 7 from input.crd will be written to output.crd. \end_layout +\begin_layout Subsubsection* +Cell not X-aligned Warning +\end_layout + +\begin_layout Standard +Certain Actions (e.g. + +\series bold +\emph on +align +\series default +\emph default +, +\series bold +\emph on +rms +\series default +\emph default +, +\series bold +\emph on +principal +\series default +\emph default +, etc.) can rotate the unit cell vectors (i.e. + the box) if they are present. + Some trajectory formats do not support writing out box coordinates if the + unit cell is not +\begin_inset Quotes eld +\end_inset + +X-aligned +\begin_inset Quotes erd +\end_inset + +; in other words, if the unit cell +\begin_inset Quotes eld +\end_inset + +A +\begin_inset Quotes erd +\end_inset + + vector is not aligned with the coordinate X-axis and the +\begin_inset Quotes eld +\end_inset + +B +\begin_inset Quotes erd +\end_inset + + vector is not in the X-Y plane. + If this is the case, the following warnings may appear: +\end_layout + +\begin_layout Standard +Warning: Unit cell is not X-aligned. + Box cannot be properly stored as . +\end_layout + +\begin_layout Standard +Warning: Set <#>; unit cell is not X-aligned. + Box cannot be properly stored as . +\end_layout + +\begin_layout Standard +This means that the frame will be written with the X-aligned unit cell instead + of the actual unit cell. + Imaging will not be possible with a trajectory written this way. + Currently the only trajectory formats that support writing non-X-aligned + cells are the Gromacs TRR and XTC formats. +\end_layout + \begin_layout Subsubsection \shape italic From be5d46f4eb776debf21b8387caf9792266cabd53 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Jan 2021 15:36:10 -0500 Subject: [PATCH 272/285] In PME recip, if cell is not x-aligned check if symmetric --- src/Ewald_ParticleMesh.cpp | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/src/Ewald_ParticleMesh.cpp b/src/Ewald_ParticleMesh.cpp index fce551e7e6..6984d262d7 100644 --- a/src/Ewald_ParticleMesh.cpp +++ b/src/Ewald_ParticleMesh.cpp @@ -210,9 +210,20 @@ double Ewald_ParticleMesh::LJ_Recip_ParticleMesh(Box const& boxIn) //auto pme_vdw = std::unique_ptr(new PMEInstanceD()); pme_vdw_.setup(6, lw_coeff_, order_, nfft1, nfft2, nfft3, -1.0, 0); + PMEInstanceD::LatticeType lattice = PMEInstanceD::LatticeType::XAligned; + // TODO just pass in Ucell when helPME supports it + boxIn.PrintDebug("pme"); + if (!boxIn.Is_X_Aligned()) { + if (boxIn.Is_Symmetric()) + lattice = PMEInstanceD::LatticeType::ShapeMatrix; + else { + mprinterr("Error: Unit cell is not X-aligned or symmetric; cannot set PME recip grid.\n"); + return 0; + } + } pme_vdw_.setLatticeVectors(boxIn.Param(Box::X), boxIn.Param(Box::Y), boxIn.Param(Box::Z), boxIn.Param(Box::ALPHA), boxIn.Param(Box::BETA), boxIn.Param(Box::GAMMA), - PMEInstanceD::LatticeType::XAligned); + lattice); double evdwrecip = pme_vdw_.computeERec(0, cparamD, coordsD); t_recip_.Stop(); return evdwrecip; From f3a96abdd14eda735ff9ad53cf171da7da0123db Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Thu, 14 Jan 2021 15:48:36 -0500 Subject: [PATCH 273/285] Major version bump for massive rewrite of Box class. --- src/Version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Version.h b/src/Version.h index 125cff020a..fc791362f4 100644 --- a/src/Version.h +++ b/src/Version.h @@ -12,7 +12,7 @@ * Whenever a number that precedes is incremented, all subsequent * numbers should be reset to 0. */ -#define CPPTRAJ_INTERNAL_VERSION "V4.33.0" +#define CPPTRAJ_INTERNAL_VERSION "V5.0.0" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif From 8c5f297806a003363a7ca365594f40d6fe6a4302 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 08:59:49 -0500 Subject: [PATCH 274/285] Hide debug info --- src/Ewald_ParticleMesh.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Ewald_ParticleMesh.cpp b/src/Ewald_ParticleMesh.cpp index 6984d262d7..14550fe9e2 100644 --- a/src/Ewald_ParticleMesh.cpp +++ b/src/Ewald_ParticleMesh.cpp @@ -212,7 +212,7 @@ double Ewald_ParticleMesh::LJ_Recip_ParticleMesh(Box const& boxIn) pme_vdw_.setup(6, lw_coeff_, order_, nfft1, nfft2, nfft3, -1.0, 0); PMEInstanceD::LatticeType lattice = PMEInstanceD::LatticeType::XAligned; // TODO just pass in Ucell when helPME supports it - boxIn.PrintDebug("pme"); + //boxIn.PrintDebug("pme"); if (!boxIn.Is_X_Aligned()) { if (boxIn.Is_Symmetric()) lattice = PMEInstanceD::LatticeType::ShapeMatrix; From 20c13155769ebb464feaf3c97fd46573f336e9b5 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 09:29:26 -0500 Subject: [PATCH 275/285] Print error message when write fails. Trap write errors for dcd. --- src/FileIO_Std.cpp | 5 ++++- src/Traj_CharmmDcd.cpp | 20 ++++++++++++++++---- 2 files changed, 20 insertions(+), 5 deletions(-) diff --git a/src/FileIO_Std.cpp b/src/FileIO_Std.cpp index 128fc262f2..42e142756c 100644 --- a/src/FileIO_Std.cpp +++ b/src/FileIO_Std.cpp @@ -55,7 +55,10 @@ int FileIO_Std::Read(void *buffer, size_t num_bytes) { int FileIO_Std::Write(const void *buffer, size_t num_bytes) { size_t numwrite = fwrite(buffer, 1, num_bytes, fp_); // NOTE: Check for errors here. - if (numwrite != num_bytes) return 1; + if (numwrite != num_bytes) { + perror("Error during FileIO_Std::Write"); + return 1; + } return 0; } diff --git a/src/Traj_CharmmDcd.cpp b/src/Traj_CharmmDcd.cpp index 8f44f0dcfe..aa93019373 100644 --- a/src/Traj_CharmmDcd.cpp +++ b/src/Traj_CharmmDcd.cpp @@ -768,7 +768,10 @@ int Traj_CharmmDcd::writeFrame(int set, Frame const& frameOut) { boxtmp[4] = cos(frameOut.BoxCrd().Param(Box::ALPHA) * Constants::DEGRAD); } WriteBlock(48); - file_.Write(boxtmp, sizeof(double)*6); + if (file_.Write(boxtmp, sizeof(double)*6)) { + mprinterr("Error: Failed writing box for DCD trajectory frame %i\n", set+1); + return 1; + } WriteBlock(48); } // Put X coords into xyz arrays @@ -784,15 +787,24 @@ int Traj_CharmmDcd::writeFrame(int set, Frame const& frameOut) { } // Write x coords WriteBlock(coordinate_size_); - file_.Write(xcoord_, coordinate_size_); + if (file_.Write(xcoord_, coordinate_size_)) { + mprinterr("Error: Failed writing X coordinates for DCD trajectory frame %i\n", set+1); + return 1; + } WriteBlock(coordinate_size_); // Write y coords WriteBlock(coordinate_size_); - file_.Write(ycoord_, coordinate_size_); + if (file_.Write(ycoord_, coordinate_size_)) { + mprinterr("Error: Failed writing Y coordinates for DCD trajectory frame %i\n", set+1); + return 1; + } WriteBlock(coordinate_size_); // Write z coords WriteBlock(coordinate_size_); - file_.Write(zcoord_, coordinate_size_); + if (file_.Write(zcoord_, coordinate_size_)) { + mprinterr("Error: Failed writing Z coordinates for DCD trajectory frame %i\n", set+1); + return 1; + } WriteBlock(coordinate_size_); // Update frame count dcdframes_++; From b39d0cf5a976b6e44ddedc4401a5938854bca00e Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 10:11:47 -0500 Subject: [PATCH 276/285] Properly trap errors when writing gromacs trr --- src/Traj_GmxTrX.cpp | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/src/Traj_GmxTrX.cpp b/src/Traj_GmxTrX.cpp index 6541feeaee..0fb4f7d80e 100644 --- a/src/Traj_GmxTrX.cpp +++ b/src/Traj_GmxTrX.cpp @@ -653,6 +653,7 @@ int Traj_GmxTrX::writeFrame(int set, Frame const& frameOut) { write_real( lambda_ ); // Write box // NOTE: GROMACS units are nm + int err = 0; if (box_size_ > 0) { //Matrix_3x3 ucell = frameOut.BoxCrd().UnitCell( Constants::ANG_TO_NM ); Matrix_3x3 ucell = frameOut.BoxCrd().UnitCell(); @@ -666,10 +667,14 @@ int Traj_GmxTrX::writeFrame(int set, Frame const& frameOut) { for (int i = 0; i < 9; i++) f_ucell[i] = (float)ucell[i]; if (swapBytes_) endian_swap( f_ucell, 9 ); - file_.Write( f_ucell, box_size_ ); + err = file_.Write( f_ucell, box_size_ ); } else { // double if (swapBytes_) endian_swap8( ucell.Dptr(), 9 ); - file_.Write( ucell.Dptr(), box_size_ ); + err = file_.Write( ucell.Dptr(), box_size_ ); + } + if (err != 0) { + mprinterr("Error: Could not write box for TRR frame %i\n", set+1); + return 1; } } // Write coords/velo/forces @@ -688,7 +693,7 @@ int Traj_GmxTrX::writeFrame(int set, Frame const& frameOut) { for (int ir = 0; ir < natom3_; ir++, ix++) farray_[ix] = (float)(Fptr[ir] * Constants::AMBER_FRC_TO_GMX); if (swapBytes_) endian_swap( farray_, arraySize_ ); - file_.Write( farray_, x_size_ + v_size_ + f_size_ ); + err = file_.Write( farray_, x_size_ + v_size_ + f_size_ ); } else { // double for (; ix < natom3_; ix++) darray_[ix] = (Xptr[ix] * Constants::ANG_TO_NM); @@ -699,7 +704,11 @@ int Traj_GmxTrX::writeFrame(int set, Frame const& frameOut) { for (int ir = 0; ir < natom3_; ir++, ix++) darray_[ix] = (Fptr[ir] * Constants::AMBER_FRC_TO_GMX); if (swapBytes_) endian_swap8( darray_, arraySize_ ); - file_.Write( darray_, x_size_ + v_size_ + f_size_ ); + err = file_.Write( darray_, x_size_ + v_size_ + f_size_ ); + } + if (err != 0) { + mprinterr("Error: Could not write coords for TRR frame %i\n", set+1); + return 1; } return 0; } From 93a8894b4db73285e7cff89c651c11b866aeeb3c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 11:27:41 -0500 Subject: [PATCH 277/285] Trap 90 deg cell angles individually since not all of them will necessarily be 90 at the same time. --- src/Box.cpp | 85 +++++++++++++++++++---------------------------------- src/Box.h | 2 -- 2 files changed, 31 insertions(+), 56 deletions(-) diff --git a/src/Box.cpp b/src/Box.cpp index ac7d6a96f3..c378106592 100644 --- a/src/Box.cpp +++ b/src/Box.cpp @@ -342,25 +342,39 @@ double Box::CalcFracFromUcell(Matrix_3x3& recip, Matrix_3x3 const& ucell) { return volume; } -/** Calculate unit cell matrix from XYZ ABG array. */ +/** Calculate unit cell matrix from XYZ ABG array. + * NOTE: Since cos(90 deg.) is not numerically stable (i.e. it is never + * exactly 0.0), trap 90 deg. angles explicitly to ensure + * the unit cell vectors are properly orthogonal. + */ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, const double* xyzabg) { - // If box lengths are zero no imaging possible - //if (xyzabg[0]==0.0 || xyzabg[1]==0.0 || xyzabg[2]==0.0) { - // ucell.Zero(); - // recip.Zero(); - // return -1.0; - //} - if (xyzabg[3] == 90.0 && xyzabg[4] == 90.0 && xyzabg[5] == 90.0) { - ucell[0] = xyzabg[0]; - ucell[1] = 0; - ucell[2] = 0; - ucell[3] = 0; + // A vector + ucell[0] = xyzabg[0]; // u(1,1) + ucell[1] = 0.0; // u(2,1) + ucell[2] = 0.0; // u(3,1) + // B vector + if ( fabs(xyzabg[5] - 90.0) < Constants::SMALL ) { + ucell[3] = 0.0; ucell[4] = xyzabg[1]; - ucell[5] = 0; - ucell[6] = 0; - ucell[7] = 0; - ucell[8] = xyzabg[2]; } else { + ucell[3] = xyzabg[1]*cos(Constants::DEGRAD*xyzabg[5]); // u(1,2) + ucell[4] = xyzabg[1]*sin(Constants::DEGRAD*xyzabg[5]); // u(2,2) + } + ucell[5] = 0.0; // u(3,2) + // C vector + if ( fabs(xyzabg[4] - 90.0) < Constants::SMALL ) + ucell[6] = 0.0; + else + ucell[6] = xyzabg[2]*cos(Constants::DEGRAD*xyzabg[4]); + double y_z_cos_alpha; + if ( fabs(xyzabg[3] - 90.0) < Constants::SMALL ) + y_z_cos_alpha = 0.0; + else + y_z_cos_alpha = xyzabg[1]*xyzabg[2]*cos(Constants::DEGRAD*xyzabg[3]); + ucell[7] = (y_z_cos_alpha - ucell[6]*ucell[3]) / ucell[4]; + ucell[8] = sqrt(xyzabg[2]*xyzabg[2] - ucell[6]*ucell[6] - ucell[7]*ucell[7]); +/* + //The old code for reference. ucell[0] = xyzabg[0]; // u(1,1) ucell[1] = 0.0; // u(2,1) ucell[2] = 0.0; // u(3,1) @@ -370,46 +384,9 @@ void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, const double* xyzabg) { ucell[6] = xyzabg[2]*cos(Constants::DEGRAD*xyzabg[4]); ucell[7] = (xyzabg[1]*xyzabg[2]*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; ucell[8] = sqrt(xyzabg[2]*xyzabg[2] - ucell[6]*ucell[6] - ucell[7]*ucell[7]); - } +*/ } -// Box::CalcUcellFromXyzAbg() -/* -void Box::CalcUcellFromXyzAbg(Matrix_3x3& ucell, BoxType btype, const double* xyzabg, double scale) { - double by, bz; - //switch (btype) { - // case NOBOX: ucell.Zero(); break; - // case ORTHO: - if (btype == ORTHO) { - ucell[0] = xyzabg[0] * scale; - ucell[1] = 0.0; - ucell[2] = 0.0; - ucell[3] = 0.0; - ucell[4] = xyzabg[1] * scale; - ucell[5] = 0.0; - ucell[6] = 0.0; - ucell[7] = 0.0; - ucell[8] = xyzabg[2] * scale; - // break; - // case TRUNCOCT: - // case RHOMBIC: - // case NONORTHO: - } else { - by = xyzabg[1] * scale; - bz = xyzabg[2] * scale; - ucell[0] = xyzabg[0] * scale; - ucell[1] = 0.0; - ucell[2] = 0.0; - ucell[3] = by*cos(Constants::DEGRAD*xyzabg[5]); - ucell[4] = by*sin(Constants::DEGRAD*xyzabg[5]); - ucell[5] = 0.0; - ucell[6] = bz*cos(Constants::DEGRAD*xyzabg[4]); - ucell[7] = (by*bz*cos(Constants::DEGRAD*xyzabg[3]) - ucell[6]*ucell[3]) / ucell[4]; - ucell[8] = sqrt(bz*bz - ucell[6]*ucell[6] - ucell[7]*ucell[7]); - // break; - } -}*/ - /** Calculate XYZ ABG array from unit cell matrix */ void Box::CalcXyzAbgFromUcell(double* box, Matrix_3x3 const& ucell) { Vec3 x_axis = ucell.Row1(); diff --git a/src/Box.h b/src/Box.h index c131e616ca..051bd26380 100644 --- a/src/Box.h +++ b/src/Box.h @@ -137,8 +137,6 @@ class Box { static inline double CalcFracFromUcell(Matrix_3x3&, Matrix_3x3 const&); /// Calculate unit cell matrix from XYZ ABG array. static inline void CalcUcellFromXyzAbg(Matrix_3x3&, const double*); - /// Calculate unit cell matrix from XYZ ABG array based on box type, optionally scaling lengths. - //static void CalcUcellFromXyzAbg(Matrix_3x3&, BoxType, const double*, double); /// Calculate XYZ ABG array from unit cell matrix static void CalcXyzAbgFromUcell(double*, Matrix_3x3 const&); /// Calculate XYZ ABG array from symmetric shape matrix From dbe7d59209f47d9e69fab0372cfd001663e0b6aa Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 11:34:39 -0500 Subject: [PATCH 278/285] Add note about removing box info to avoid rotated ucell warnings if box not needed. Add note about shape matrix versus xyz abg cell writing for charmm dcd. --- doc/cpptraj.lyx | 37 +++++++++++++++++++++++++++++++++++-- 1 file changed, 35 insertions(+), 2 deletions(-) diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 5e02b72cc6..a83003f850 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -15650,12 +15650,12 @@ B If this is the case, the following warnings may appear: \end_layout -\begin_layout Standard +\begin_layout LyX-Code Warning: Unit cell is not X-aligned. Box cannot be properly stored as . \end_layout -\begin_layout Standard +\begin_layout LyX-Code Warning: Set <#>; unit cell is not X-aligned. Box cannot be properly stored as . \end_layout @@ -15668,6 +15668,27 @@ This means that the frame will be written with the X-aligned unit cell instead cells are the Gromacs TRR and XTC formats. \end_layout +\begin_layout Standard +If unit cell information is no longer needed, it can be removed (via e.g. + the +\series bold +\emph on +box +\series default +\emph default + action, the +\series bold +\emph on +strip +\series default +\emph default + action with the +\series bold +'nobox' +\series default + keyword, etc.) to prevent these warnings from triggering. +\end_layout + \begin_layout Subsubsection \shape italic @@ -16093,6 +16114,13 @@ veltraj Write velocity trajectory instead of coordinates. \end_layout \end_deeper +\begin_layout Standard +Note that by default CPPTRAJ will try to write the symmetric shape matrix + if box information is present. + If this is not possible, CPPTRAJ will fall back to writing unit cell parameters + (lengths and angles) as long as the cell is X-aligned. +\end_layout + \begin_layout Subsubsection \emph on @@ -16110,6 +16138,11 @@ dt Time step tp multiply set numbers by (default 1.0). \end_layout \end_deeper +\begin_layout Standard +Note: these formats can write rotated (i.e. + non-X-aligned) unit cells. +\end_layout + \begin_layout Subsubsection \shape italic From 50cf9df33d99f9f8c39b955661f220c63da06a9b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 12:03:53 -0500 Subject: [PATCH 279/285] Instead of using GetSymmetricShapeMatrix (which could conceivably return different unit cell vectors), use the existing unit cell vectors as long as they are symmetric. --- src/Traj_CharmmDcd.cpp | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/Traj_CharmmDcd.cpp b/src/Traj_CharmmDcd.cpp index aa93019373..a447998b23 100644 --- a/src/Traj_CharmmDcd.cpp +++ b/src/Traj_CharmmDcd.cpp @@ -750,7 +750,14 @@ int Traj_CharmmDcd::writeFrame(int set, Frame const& frameOut) { if (charmmCellType_ == SHAPE) { if (!frameOut.BoxCrd().Is_Symmetric()) mprintf("Warning: Set %i; unit cell is not symmetric. Box cannot be properly stored as Charmm DCD.\n", set+1); - frameOut.BoxCrd().GetSymmetricShapeMatrix( boxtmp ); + //frameOut.BoxCrd().GetSymmetricShapeMatrix( boxtmp ); + Matrix_3x3 const& ucell = frameOut.BoxCrd().UnitCell(); + boxtmp[0] = ucell[0]; // XX + boxtmp[1] = ucell[1]; // XY + boxtmp[2] = ucell[4]; // YY + boxtmp[3] = ucell[2]; // XZ + boxtmp[4] = ucell[5]; // YZ + boxtmp[5] = ucell[8]; // ZZ } else { if (!frameOut.BoxCrd().Is_X_Aligned()) mprintf("Warning: Set %i; unit cell is not X-aligned. Box cannot be properly stored as Charmm DCD.\n", set+1); From fa87807f4a2f27e3151e4ff74a3555b175754f19 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 12:25:58 -0500 Subject: [PATCH 280/285] Add blurb to dev guide about using box when calculating imaged distance. --- doc/CpptrajDevelopmentGuide.lyx | 67 +++++++++++++++++++++++++++++++++ 1 file changed, 67 insertions(+) diff --git a/doc/CpptrajDevelopmentGuide.lyx b/doc/CpptrajDevelopmentGuide.lyx index 32f8a7cbec..ced87ea271 100644 --- a/doc/CpptrajDevelopmentGuide.lyx +++ b/doc/CpptrajDevelopmentGuide.lyx @@ -1912,6 +1912,73 @@ selectedTgt.SetCoordinates( Tgt2, mask ); rmsd = selectedTgt.RMSD_CenteredRef( selectedRef, ... \end_layout +\begin_layout Subsection +Box +\end_layout + +\begin_layout Standard +The Box class holds all unit cell information. + It has the unit cell vectors (stored in a Matrix_3x3 class in row-major + order), as well as the fractional cell matrix (for converting from Cartesian + to fractional coordinates), the box lengths and angles, and the unit cell + volume. + There are in general two ways to set up Box with unit cell information: + the SetupX routines (e.g. + SetupFromXyzAbg()) and AssignX routines (e.g. + AssignFromXyzAbg()). + The SetupX routines perform some extra checks and will return 1 if something + is wrong with the box. + The AssignX routines do not perform these checks and so should be used + where performance is needed (or the state of the box doesn't matter). +\end_layout + +\begin_layout Standard +Both the SetupX and AssignX will set the unit and fractional cell matrices, + the box lengths and angles, and the cell volume each time they are called. + The ImageOption class can then be used to determine what kind of imaging + can be performed on the unit cell using the distance calculation routines + (DIST2(), DIST()) found in DistRoutines.h. + For example, this is how distances are calculated using ImageOption imageOpt_ + in the distance action. +\end_layout + +\begin_layout Standard +1. + In Init(), determine if imaging should be used if possible: +\end_layout + +\begin_layout LyX-Code +imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")) ); +\end_layout + +\begin_layout Standard +2. + In Setup(), determine if imaging will be possible based on if box info + is present: +\end_layout + +\begin_layout LyX-Code +imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); +\end_layout + +\begin_layout Standard +3. + In DoAction(), determine what imaging to use and then calculate distance + using DIST() from DistRoutines.h: +\end_layout + +\begin_layout LyX-Code +if (imageOpt_.ImagingEnabled()) +\end_layout + +\begin_layout LyX-Code + imageOpt_.SetImageType( frm.Frm().BoxCrd().Is_X_Aligned_Ortho() ); +\end_layout + +\begin_layout LyX-Code +double Dist = DIST(imageOpt_.ImagingType(), a1, a2_, frm.Frm().BoxCrd()); +\end_layout + \begin_layout Section Console and File Input/Output \end_layout From 80196df6595a324bef36c021127fb8306df8c5ca Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 12:30:46 -0500 Subject: [PATCH 281/285] Remove old CRD code --- src/Frame.cpp | 70 --------------------------------------------------- src/Frame.h | 16 +++--------- 2 files changed, 4 insertions(+), 82 deletions(-) diff --git a/src/Frame.cpp b/src/Frame.cpp index e54972fa85..f80fea3287 100644 --- a/src/Frame.cpp +++ b/src/Frame.cpp @@ -260,76 +260,6 @@ Frame &Frame::operator=(Frame rhs) { return *this; } -// ---------- CONVERT TO/FROM CRDtype ------------------------------------------ -/* -// Frame::SetFromCRD() -void Frame::SetFromCRD(CRDtype const& farray, int numCrd, int numBoxCrd, bool hasVel) { - int f_ncoord = numCrd; - if (f_ncoord > maxnatom_*3) { - mprinterr("Error: Float array size (%i) > max #coords in frame (%i)\n", - f_ncoord, maxnatom_*3); - return; - } - ncoord_ = f_ncoord; - natom_ = ncoord_ / 3; - for (int ix = 0; ix < ncoord_; ++ix) - X_[ix] = (double)farray[ix]; - if (hasVel && V_ != 0) { - for (int iv = 0; iv < ncoord_; ++iv) - V_[iv] = (double)farray[f_ncoord++]; - } - for (int ib = 0; ib < numBoxCrd; ++ib) - box_[ib] = (double)farray[f_ncoord++]; -} - -// Frame::SetFromCRD() -void Frame::SetFromCRD(CRDtype const& crdIn, AtomMask const& mask, int numCrd, - int numBoxCrd, bool hasVel) -{ - if (mask.Nselected() > maxnatom_) { - mprinterr("Internal Error: Selected # atoms in float array (%i) > max #atoms in frame (%i)\n", - mask.Nselected(), maxnatom_); - return; - } - natom_ = mask.Nselected(); - ncoord_ = natom_ * 3; - unsigned int ix = 0; - unsigned int iv = 0; - for (AtomMask::const_iterator atom = mask.begin(); atom != mask.end(); ++atom) { - unsigned int xoffset = ((unsigned int)(*atom)) * 3; - X_[ix++] = (double)crdIn[xoffset ]; - X_[ix++] = (double)crdIn[xoffset+1]; - X_[ix++] = (double)crdIn[xoffset+2]; - if (hasVel && V_ != 0) { - unsigned int voffset = numCrd + xoffset; - V_[iv++] = (double)crdIn[voffset ]; - V_[iv++] = (double)crdIn[voffset+1]; - V_[iv++] = (double)crdIn[voffset+2]; - } - } - int f_ncoord = (int)crdIn.size() - numBoxCrd; - for (int ib = 0; ib < numBoxCrd; ++ib) - box_[ib] = (double)crdIn[f_ncoord++]; -} - -// Frame::ConvertToCRD() -Frame::CRDtype Frame::ConvertToCRD(int numBoxCrd, bool hasVel) const { - int nvel; - if (hasVel) - nvel = ncoord_; - else - nvel = 0; - CRDtype farray; - farray.reserve( ncoord_ + nvel + numBoxCrd ); - for (int ix = 0; ix < ncoord_; ++ix) - farray.push_back( (float)X_[ix] ); - for (int iv = 0; iv < nvel; ++iv ) - farray.push_back( (float)V_[iv] ); - for (int ib = 0; ib < numBoxCrd; ++ib) - farray.push_back( (float)box_[ib] ); - return farray; -}*/ - // ---------- ACCESS INTERNAL DATA --------------------------------------------- // Frame::DataSize() /** Size of Frame in memory. */ diff --git a/src/Frame.h b/src/Frame.h index 6d5aa85389..c7255f4744 100644 --- a/src/Frame.h +++ b/src/Frame.h @@ -46,18 +46,10 @@ class Frame { Frame(int, double*); Frame(const Frame&); Frame& operator=(Frame); - typedef std::vector RemdIdxType; ///< For dealing with replica indices TODO put in ReplicaInfo - typedef std::vector RemdValType; /// < For reading replica values - // ------------------------------------------- - /// This type interfaces with DataSet_Coords_CRD - //typedef std::vector CRDtype; - /// Assign given CRDtype to this frame. - //void SetFromCRD(CRDtype const&, int, int, bool); - /// Assign selected atoms from given CRDtype to this frame. - //void SetFromCRD(CRDtype const&, AtomMask const&, int, int, bool); - /// Convert this frame to CRDtype. - //CRDtype ConvertToCRD(int, bool) const; - // ------------------------------------------- + /// For dealing with replica indices TODO put in ReplicaInfo + typedef std::vector RemdIdxType; + /// For reading replica values + typedef std::vector RemdValType; /// \return Size of Frame in memory size_t DataSize() const; /// Print XYZ coordinates for given atom. From 24aca0e1692fd00baa6afcf73e4a276429df7533 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 12:31:50 -0500 Subject: [PATCH 282/285] Remove obsolete routine --- src/Frame.h | 7 ------- 1 file changed, 7 deletions(-) diff --git a/src/Frame.h b/src/Frame.h index c7255f4744..5315e56eb9 100644 --- a/src/Frame.h +++ b/src/Frame.h @@ -96,8 +96,6 @@ class Frame { int RepIdx() const { return repidx_; } /// \return overall coordinate index int CrdIdx() const { return crdidx_; } - /// Set box alpha, beta, and gamma - //inline void SetBoxAngles(const double*); /// Set box from another box void SetBox( Box const& b ) { box_ = b; } /// Modify box in place @@ -293,11 +291,6 @@ class Frame { inline bool ReallocateX(int); }; // ---------- INLINE FUNCTION DEFINITIONS -------------------------------------- -/*void Frame::SetBoxAngles(const double* boxAngle) { - box_.SetAlpha( boxAngle[0] ); - box_.SetBeta( boxAngle[1] ); - box_.SetGamma( boxAngle[2] ); -}*/ bool Frame::CheckCoordsInvalid() const { if (natom_ > 1) { From 9f69f4e790d5914aff79257a348bb48e2a07b1d2 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 15 Jan 2021 14:20:34 -0500 Subject: [PATCH 283/285] Fix missing variable in mprintf --- src/Action_Spam.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 8c60d1c419..4331837888 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -284,7 +284,7 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { imageOpt_.SetupImaging( setup.CoordInfo().TrajBox().HasBox() ); // SANITY CHECK - imaging should always be active. if (!imageOpt_.ImagingEnabled()) { - mprinterr("Error: Imaging not possible for %s; required for SPAM.\n"); + mprinterr("Error: Imaging not possible for %s; required for SPAM.\n", setup.Top().c_str()); return Action::ERR; } // Set up the solvent_residues_ vector From aa80e5b8d036d86de85cc4ce4adf2e5b83a1aae7 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Mon, 18 Jan 2021 19:40:17 -0500 Subject: [PATCH 284/285] Remove unnecessary check for box in Frame. Add test of TRAJ set metadata. --- src/Traj_PDBfile.cpp | 2 +- test/Test_CreateCrd/RunTest.sh | 12 +++++++++++- 2 files changed, 12 insertions(+), 2 deletions(-) diff --git a/src/Traj_PDBfile.cpp b/src/Traj_PDBfile.cpp index 14dce106e7..51c3621567 100644 --- a/src/Traj_PDBfile.cpp +++ b/src/Traj_PDBfile.cpp @@ -201,7 +201,7 @@ int Traj_PDBfile::readFrame(int set, Frame& frameIn) while (atom < pdbAtom_) { if ( file_.NextRecord() == PDBfile::END_OF_FILE ) return 1; // Skip non-ATOM records - if ( file_.RecType() == PDBfile::CRYST1 && frameIn.BoxCrd().HasBox() ) { + if ( file_.RecType() == PDBfile::CRYST1) { double xyzabg[6]; file_.pdb_Box_terse( xyzabg ); frameIn.ModifyBox().AssignFromXyzAbg( xyzabg ); diff --git a/test/Test_CreateCrd/RunTest.sh b/test/Test_CreateCrd/RunTest.sh index 0e4664b2f7..2737207b01 100755 --- a/test/Test_CreateCrd/RunTest.sh +++ b/test/Test_CreateCrd/RunTest.sh @@ -2,7 +2,7 @@ . ../MasterTest.sh -CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 mremd.nc traj1.dat +CleanFiles create.in crd?.dat crd?.gnu crd?.rst7 crd.rst7 mremd.nc traj1.dat mremd.traj.nc INPUT="-i create.in" TESTNAME='COORDS creation tests' @@ -102,6 +102,16 @@ EOF RunCpptraj "$UNITNAME" NcTest mremd.nc.save mremd.nc +UNITNAME='TRAJ test storing frame metadata' +cat > create.in < Date: Tue, 19 Jan 2021 10:12:34 -0500 Subject: [PATCH 285/285] Update year --- LICENSE | 2 +- README.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/LICENSE b/LICENSE index 7378224bb2..bb7b9de935 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ _______________________________________________________________________ - CPPTRAJ: 2019 - LICENSE AGREEMENT + CPPTRAJ: 2021 - LICENSE AGREEMENT _______________________________________________________________________ cpptraj is free software; you can redistribute it and/or modify it diff --git a/README.md b/README.md index 922a456f2f..6b1da116fd 100644 --- a/README.md +++ b/README.md @@ -46,7 +46,7 @@ CPPTRAJ see the following publication: Disclaimer and Copyright ======================== -CPPTRAJ is Copyright (c) 2010-2020 Daniel R. Roe. +CPPTRAJ is Copyright (c) 2010-2021 Daniel R. Roe. The terms for using, copying, modifying, and distributing CPPTRAJ are specified in the file LICENSE.

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