From d90951a388f0bb374edbd1f115a4d0554da51a82 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 1 Sep 2017 08:14:16 -0400 Subject: [PATCH 01/12] DRR - Cpptraj: Start adding pairlist to spam pure calc as a test. Not yet working. --- src/Action_Spam.cpp | 81 +++++++++++++++++++++++++++++++++++++++--- src/Action_Spam.h | 4 +++ src/PairList.cpp | 6 ++++ src/PairList.h | 4 ++- src/StructureCheck.cpp | 4 +-- 5 files changed, 91 insertions(+), 8 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 6ffa80c829..ee9d486fc8 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -87,6 +87,7 @@ Action::RetType Action_Spam::Init(ArgList& actionArgs, ActionInit& init, int deb // Get energy cutoff double cut = actionArgs.getKeyDouble("cut", 12.0); + if (pairList_.InitPairList( cut, 0.1, debug_ )) return Action::ERR; cut2_ = cut * cut; doublecut_ = 2 * cut; onecut2_ = 1 / cut2_; @@ -262,7 +263,9 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { return Action::ERR; } // Set up the solvent_residues_ vector - int resnum = 0; + mask_.ResetMask(); + int idx = 0; + watidx_.resize( setup.Top().Natom(), -1 ); for (Topology::res_iterator res = setup.Top().ResStart(); res != setup.Top().ResEnd(); res++) { @@ -270,10 +273,13 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { solvent_residues_.push_back(*res); // Tabulate COM double mass = 0.0; - for (int i = res->FirstAtom(); i < res->LastAtom(); i++) + for (int i = res->FirstAtom(); i < res->LastAtom(); i++) { + mask_.AddAtom( i ); + watidx_[i] = idx; mass += setup.Top()[i].Mass(); + } + idx++; } - resnum++; } if (solvent_residues_.empty()) { mprinterr("Error: No solvent residues found with name '%s'\n", solvname_.c_str()); @@ -285,6 +291,9 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { mprintf("\tFound %zu solvent residues [%s]\n", solvent_residues_.size(), solvname_.c_str()); + // Set up pair list + if (pairList_.SetupPairList( currentBox )) return Action::ERR; + // Set up the charge array and check that we have enough info if (SetupParms(setup.Top())) return Action::ERR; @@ -344,12 +353,24 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { return result; } +double Action_Spam::Ecalc(int i, int j, double dist2) const { + double qiqj = atom_charge_[i] * atom_charge_[j]; + NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); + double r2 = 1 / dist2; + double r6 = r2 * r2 * r2; + // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW + double shift = (1 - dist2 * onecut2_); + return (qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6); +} + + // Action_Spam::DoAction() Action::RetType Action_Spam::DoAction(int frameNum, ActionFrame& frm) { Nframes_++; // Calculate unit cell and fractional matrices for non-orthorhombic system - if ( image_.ImageType() == NONORTHO ) + //if ( image_.ImageType() == NONORTHO ) frm.Frm().BoxCrd().ToRecip(ucell_, recip_); + pairList_.CreatePairList(frm.Frm(), ucell_, recip_, mask_); // Check that our box is still big enough... overflow_ = overflow_ || frm.Frm().BoxCrd().BoxX() < doublecut_ || frm.Frm().BoxCrd().BoxY() < doublecut_ || @@ -377,6 +398,57 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) // Make room for each solvent residue energy this frame. evals.Resize( evals.Size() + solvent_residues_.size() ); t_energy_.Start(); + for (int cidx = 0; cidx < pairList_.NGridMax(); cidx++) + { + PairList::CellType const& thisCell = pairList_.Cell( cidx ); + if (thisCell.NatomsInGrid() > 0) + { + // cellList contains this cell index and all neighbors. + PairList::Iarray const& cellList = thisCell.CellList(); + // transList contains index to translation for the neighbor. + PairList::Iarray const& transList = thisCell.TransList(); + // Loop over all atoms of thisCell. + for (PairList::CellType::const_iterator it0 = thisCell.begin(); + it0 != thisCell.end(); ++it0) + { + wat = watidx_[it0->Idx()]; + int atomi = mask_[it0->Idx()]; + Vec3 const& xyz0 = it0->ImageCoords(); + // Calc interaction of atom to all other atoms in thisCell. + for (PairList::CellType::const_iterator it1 = it0 + 1; + it1 != thisCell.end(); ++it1) + { + if ( wat != watidx_[it1->Idx()] ) { + Vec3 const& xyz1 = it1->ImageCoords(); + Vec3 dxyz = xyz1 - xyz0; + double D2 = dxyz.Magnitude2(); + if (D2 < cut2_) + evals[basenum + wat] += Ecalc(atomi, mask_[it1->Idx()], D2); + } + } // END loop over all other atoms in thisCell + // Loop over all neighbor cells + for (unsigned int nidx = 1; nidx != cellList.size(); nidx++) + { + PairList::CellType const& nbrCell = pairList_.Cell( cellList[nidx] ); + // Translate vector for neighbor cell + Vec3 const& tVec = pairList_.TransVec( transList[nidx] ); + // Loop over every atom in nbrCell + for (PairList::CellType::const_iterator it1 = nbrCell.begin(); + it1 != nbrCell.end(); ++it1) + { + if ( wat != watidx_[it1->Idx()] ) { + Vec3 const& xyz1 = it1->ImageCoords(); + Vec3 dxyz = xyz1 + tVec - xyz0; + double D2 = dxyz.Magnitude2(); + if (D2 < cut2_) + evals[basenum + wat] += Ecalc(atomi, mask_[it1->Idx()], D2); + } + } // END loop over atoms in neighbor cell + } // END loop over neighbor cells + } // END loop over atoms in thisCell + } // END cell not empty + } // END loop over grid cells +/* # ifdef _OPENMP # pragma omp parallel private(wat) { @@ -387,6 +459,7 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) # ifdef _OPENMP } # endif +*/ t_energy_.Stop(); t_action_.Stop(); return Action::OK; diff --git a/src/Action_Spam.h b/src/Action_Spam.h index 28a41e553f..92c89eb7c0 100644 --- a/src/Action_Spam.h +++ b/src/Action_Spam.h @@ -4,6 +4,7 @@ #include "ImagedAction.h" #include "Vec3.h" #include "Timer.h" +#include "PairList.h" /** SPAM is a water profiling technique developed by Guanglei Cui at GlaxoSmithKline (GSK). The original implementation involved a set of specialized @@ -51,10 +52,13 @@ class Action_Spam: public Action { typedef bool (Action_Spam::*FxnType)(Vec3, Vec3, double) const; bool inside_box(Vec3, Vec3, double) const; bool inside_sphere(Vec3, Vec3, double) const; + inline double Ecalc(int, int, double) const; int debug_; FxnType Inside_; ///< Function for determining if water is inside peak. ImagedAction image_; ///< Imaging routines. + PairList pairList_; ///< Atom pair list + std::vector watidx_; Matrix_3x3 ucell_; ///< Unit cell matrix Matrix_3x3 recip_; ///< Fractional matrix std::string solvname_; ///< Name of the solvent residues diff --git a/src/PairList.cpp b/src/PairList.cpp index 3a66039d4c..67f86329f0 100644 --- a/src/PairList.cpp +++ b/src/PairList.cpp @@ -32,6 +32,12 @@ int PairList::InitPairList(double cutIn, double skinNBin, int debugIn) { return 0; } +int PairList::SetupPairList(Box const& boxIn) { + Matrix_3x3 ucell, recip; + boxIn.ToRecip(ucell, recip); + return SetupPairList( boxIn.Type(), boxIn.RecipLengths(recip) ); +} + // PairList::SetupPairList() int PairList::SetupPairList(Box::BoxType typeIn, Vec3 const& recipLengthsIn) { Timer t_setup; diff --git a/src/PairList.h b/src/PairList.h index c45814cc50..3eb2bb3dc9 100644 --- a/src/PairList.h +++ b/src/PairList.h @@ -22,8 +22,10 @@ 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 and vector of recip lengths. + /// 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. int CreatePairList(Frame const&, Matrix_3x3 const&, Matrix_3x3 const&, AtomMask const&); /// Print timing info. diff --git a/src/StructureCheck.cpp b/src/StructureCheck.cpp index 4218fb3002..7d06f5189f 100644 --- a/src/StructureCheck.cpp +++ b/src/StructureCheck.cpp @@ -114,9 +114,7 @@ int StructureCheck::Setup(Topology const& topIn, Box const& boxIn) // Check if pairlist should be used. if (image_.ImagingEnabled() && !Mask2_.MaskStringSet()) { if (pairList_.InitPairList( plcut_, 0.1, 0 )) return 1; - Matrix_3x3 ucell, recip; - boxIn.ToRecip(ucell, recip); - if (pairList_.SetupPairList( boxIn.Type(), boxIn.RecipLengths(recip) )) return 1; + if (pairList_.SetupPairList( boxIn )) return 1; mprintf("\tUsing pair list.\n"); checkType_ = PL_1_MASK; } From e5b57ffdc96eb78c0160b19e0404c0fa117924f0 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Fri, 1 Sep 2017 10:38:19 -0400 Subject: [PATCH 02/12] DRR - Cpptraj: Exclude self water interactions and ensure i->j and j->i residues calcd. Results are still off though. --- src/Action_Spam.cpp | 26 +++++++++++++++++++------- 1 file changed, 19 insertions(+), 7 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index ee9d486fc8..4cb641bddd 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -346,7 +346,10 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { double r6 = r2 * r2 * r2; // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW double shift = (1 - dist2 * onecut2_); - result += qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; + //result += qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; + double eval = qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; + //mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + result += eval; } } } @@ -360,7 +363,9 @@ double Action_Spam::Ecalc(int i, int j, double dist2) const { double r6 = r2 * r2 * r2; // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW double shift = (1 - dist2 * onecut2_); - return (qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6); + double eval = (qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6); + //mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + return eval; } @@ -391,13 +396,14 @@ Action::RetType Action_Spam::DoAction(int frameNum, ActionFrame& frm) { Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) { t_action_.Start(); - int wat = 0; + int wat = 0, wat1 = 0; int maxwat = (int)solvent_residues_.size(); int basenum = frameNum * solvent_residues_.size(); DataSet_double& evals = static_cast( *myDSL_[0] ); // Make room for each solvent residue energy this frame. evals.Resize( evals.Size() + solvent_residues_.size() ); t_energy_.Start(); + for (int cidx = 0; cidx < pairList_.NGridMax(); cidx++) { PairList::CellType const& thisCell = pairList_.Cell( cidx ); @@ -418,12 +424,15 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) for (PairList::CellType::const_iterator it1 = it0 + 1; it1 != thisCell.end(); ++it1) { - if ( wat != watidx_[it1->Idx()] ) { + wat1 = watidx_[it1->Idx()]; + if ( wat != wat1 ) { Vec3 const& xyz1 = it1->ImageCoords(); Vec3 dxyz = xyz1 - xyz0; double D2 = dxyz.Magnitude2(); - if (D2 < cut2_) + if (D2 < cut2_) { evals[basenum + wat] += Ecalc(atomi, mask_[it1->Idx()], D2); + evals[basenum + wat1] += Ecalc(atomi, mask_[it1->Idx()], D2); + } } } // END loop over all other atoms in thisCell // Loop over all neighbor cells @@ -436,12 +445,15 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) for (PairList::CellType::const_iterator it1 = nbrCell.begin(); it1 != nbrCell.end(); ++it1) { - if ( wat != watidx_[it1->Idx()] ) { + wat1 = watidx_[it1->Idx()]; + if ( wat != wat1 ) { Vec3 const& xyz1 = it1->ImageCoords(); Vec3 dxyz = xyz1 + tVec - xyz0; double D2 = dxyz.Magnitude2(); - if (D2 < cut2_) + if (D2 < cut2_) { evals[basenum + wat] += Ecalc(atomi, mask_[it1->Idx()], D2); + evals[basenum + wat1] += Ecalc(atomi, mask_[it1->Idx()], D2); + } } } // END loop over atoms in neighbor cell } // END loop over neighbor cells From cd541537b4677e20e24c6c0e4b277a6f81f2a31b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:02:06 -0400 Subject: [PATCH 03/12] DRR - Cpptraj: Output now properly has results with imaging on. Not sure how this was missed before. --- test/Test_SPAM/spam.dat.save | 16 +- test/Test_SPAM/spampure.dat.save | 58918 ++++++++++++++--------------- test/Test_SPAM/summary.dat.save | 10 +- 3 files changed, 29472 insertions(+), 29472 deletions(-) diff --git a/test/Test_SPAM/spam.dat.save b/test/Test_SPAM/spam.dat.save index 02018063c0..21a39b2994 100644 --- a/test/Test_SPAM/spam.dat.save +++ b/test/Test_SPAM/spam.dat.save @@ -1,11 +1,11 @@ #Frame SPAM:1 SPAM:2 SPAM:3 SPAM:4 SPAM:5 SPAM:6 SPAM:7 SPAM:8 SPAM:9 SPAM:10 SPAM:11 SPAM:12 SPAM:13 SPAM:14 SPAM:15 SPAM:16 SPAM:17 SPAM:18 SPAM:19 SPAM:20 SPAM:21 SPAM:22 SPAM:23 SPAM:24 SPAM:25 SPAM:26 SPAM:27 SPAM:28 SPAM:29 SPAM:30 SPAM:31 SPAM:32 SPAM:33 SPAM:34 SPAM:35 SPAM:36 SPAM:37 SPAM:38 SPAM:39 SPAM:40 SPAM:41 SPAM:42 SPAM:43 SPAM:44 SPAM:45 SPAM:46 SPAM:47 SPAM:48 SPAM:49 SPAM:50 SPAM:51 SPAM:52 SPAM:53 SPAM:54 SPAM:55 SPAM:56 SPAM:57 SPAM:58 SPAM:59 SPAM:60 SPAM:61 SPAM:62 SPAM:63 SPAM:64 SPAM:65 SPAM:66 SPAM:67 SPAM:68 SPAM:69 SPAM:70 SPAM:71 SPAM:72 SPAM:73 SPAM:74 SPAM:75 SPAM:76 SPAM:77 SPAM:78 SPAM:79 SPAM:80 SPAM:81 SPAM:82 SPAM:83 SPAM:84 SPAM:85 SPAM:86 SPAM:87 SPAM:88 SPAM:89 SPAM:90 SPAM:91 SPAM:92 SPAM:93 SPAM:94 SPAM:95 SPAM:96 SPAM:97 SPAM:98 SPAM:99 SPAM:100 SPAM:101 SPAM:102 SPAM:103 SPAM:104 SPAM:105 SPAM:106 SPAM:107 SPAM:108 SPAM:109 SPAM:110 SPAM:111 SPAM:112 SPAM:113 SPAM:114 SPAM:115 SPAM:116 SPAM:117 SPAM:118 SPAM:119 SPAM:120 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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SPAM[-TDS] - 80.000 7.8798 5.7901 2.0897 - 85.000 10.3187 7.6841 2.6347 - 88.000 -0.5274 7.5883 -8.1157 - 89.000 18.8979 10.9958 7.9021 - 97.000 5.9709 10.7179 -4.7471 + 80.000 8.9403 4.9345 4.0058 + 85.000 1.7931 0.5458 1.2473 + 88.000 5.4794 2.2302 3.2492 + 89.000 10.5144 3.3763 7.1381 + 97.000 7.4015 0.1935 7.2080 From 31d23ad9681c8f1e02c29a5831dec01eed496a87 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:04:10 -0400 Subject: [PATCH 04/12] DRR - Cpptraj: Re-enable old calculation, this time with imaging properly on --- src/Action_Spam.cpp | 36 +++++++++++++++++++++++++++--------- 1 file changed, 27 insertions(+), 9 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 4cb641bddd..e553d649af 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -262,6 +262,13 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { mprinterr("Error: SPAM: The box appears to be too small for your cutoff!\n"); return Action::ERR; } + // Set up imaging info for this parm + image_.SetupImaging( setup.CoordInfo().TrajBox().Type() ); + // SANITY CHECK - imaging should always be active. + if (!image_.ImagingEnabled()) { + mprinterr("Interal Error: Imaging info not properly set up for Action_Spam\n"); + return Action::ERR; + } // Set up the solvent_residues_ vector mask_.ResetMask(); int idx = 0; @@ -339,6 +346,7 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { case ORTHO : dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); break; default : dist2 = DIST2_NoImage(atm1, atm2); break; } + if (i == 3 && j == 129) mprintf("AT 3 and 129 %f\n", sqrt(dist2)); if (dist2 < cut2_) { double qiqj = atom_charge_[i] * atom_charge_[j]; NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); @@ -348,7 +356,8 @@ double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { double shift = (1 - dist2 * onecut2_); //result += qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; double eval = qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; - //mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + //if (i > 2 && i < 6) + // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); result += eval; } } @@ -364,7 +373,13 @@ double Action_Spam::Ecalc(int i, int j, double dist2) const { // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW double shift = (1 - dist2 * onecut2_); double eval = (qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6); - //mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + //if (i < j) { + // if (i > 2 && i < 6) + // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + //} else { + // if (j > 2 && j < 6) + // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", j, i, sqrt(dist2), eval); + //} return eval; } @@ -403,7 +418,7 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) // Make room for each solvent residue energy this frame. evals.Resize( evals.Size() + solvent_residues_.size() ); t_energy_.Start(); - +/* for (int cidx = 0; cidx < pairList_.NGridMax(); cidx++) { PairList::CellType const& thisCell = pairList_.Cell( cidx ); @@ -430,8 +445,9 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) Vec3 dxyz = xyz1 - xyz0; double D2 = dxyz.Magnitude2(); if (D2 < cut2_) { - evals[basenum + wat] += Ecalc(atomi, mask_[it1->Idx()], D2); - evals[basenum + wat1] += Ecalc(atomi, mask_[it1->Idx()], D2); + double eval = Ecalc(atomi, mask_[it1->Idx()], D2); + evals[basenum + wat] += eval; + evals[basenum + wat1] += eval; } } } // END loop over all other atoms in thisCell @@ -451,8 +467,9 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) Vec3 dxyz = xyz1 + tVec - xyz0; double D2 = dxyz.Magnitude2(); if (D2 < cut2_) { - evals[basenum + wat] += Ecalc(atomi, mask_[it1->Idx()], D2); - evals[basenum + wat1] += Ecalc(atomi, mask_[it1->Idx()], D2); + double eval = Ecalc(atomi, mask_[it1->Idx()], D2); + evals[basenum + wat] += eval; + evals[basenum + wat1] += eval; } } } // END loop over atoms in neighbor cell @@ -460,7 +477,8 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) } // END loop over atoms in thisCell } // END cell not empty } // END loop over grid cells -/* +*/ + # ifdef _OPENMP # pragma omp parallel private(wat) { @@ -471,7 +489,7 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) # ifdef _OPENMP } # endif -*/ + t_energy_.Stop(); t_action_.Stop(); return Action::OK; From d9966f3e6ba5a2d92d7a6fc816604c2370571a90 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:05:55 -0400 Subject: [PATCH 05/12] DRR - Cpptraj: Enable the pairlist version of the purewater calc - this time it works. --- src/Action_Spam.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index e553d649af..1f3db027ac 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -418,7 +418,7 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) // Make room for each solvent residue energy this frame. evals.Resize( evals.Size() + solvent_residues_.size() ); t_energy_.Start(); -/* + for (int cidx = 0; cidx < pairList_.NGridMax(); cidx++) { PairList::CellType const& thisCell = pairList_.Cell( cidx ); @@ -477,8 +477,8 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) } // END loop over atoms in thisCell } // END cell not empty } // END loop over grid cells -*/ +/* # ifdef _OPENMP # pragma omp parallel private(wat) { @@ -489,7 +489,7 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) # ifdef _OPENMP } # endif - +*/ t_energy_.Stop(); t_action_.Stop(); return Action::OK; From db65efc08075c0e9b547f8eaacf3fd60c8f6d97c Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:25:40 -0400 Subject: [PATCH 06/12] DRR - Cpptraj: Only use pairlist if purewater specified. Clean up and reorganize code. Improve code docs. --- src/Action_Spam.cpp | 166 +++++++++++++++++++++----------------------- 1 file changed, 81 insertions(+), 85 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 1f3db027ac..3a844ac73d 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -87,7 +87,9 @@ Action::RetType Action_Spam::Init(ArgList& actionArgs, ActionInit& init, int deb // Get energy cutoff double cut = actionArgs.getKeyDouble("cut", 12.0); - if (pairList_.InitPairList( cut, 0.1, debug_ )) return Action::ERR; + if (purewater_) { + if (pairList_.InitPairList( cut, 0.1, debug_ )) return Action::ERR; + } cut2_ = cut * cut; doublecut_ = 2 * cut; onecut2_ = 1 / cut2_; @@ -282,7 +284,7 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { double mass = 0.0; for (int i = res->FirstAtom(); i < res->LastAtom(); i++) { mask_.AddAtom( i ); - watidx_[i] = idx; + watidx_[i] = idx; // TODO currently purewater only - skip if not purewater? mass += setup.Top()[i].Mass(); } idx++; @@ -299,7 +301,9 @@ Action::RetType Action_Spam::Setup(ActionSetup& setup) { solvname_.c_str()); // Set up pair list - if (pairList_.SetupPairList( currentBox )) return Action::ERR; + if (purewater_) { + if (pairList_.SetupPairList( currentBox )) return Action::ERR; + } // Set up the charge array and check that we have enough info if (SetupParms(setup.Top())) return Action::ERR; @@ -327,70 +331,9 @@ int Action_Spam::SetupParms(Topology const& ParmIn) { return 0; } -// Action_Spam::Calculate_Energy() -double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { - // The first atom of the solvent residue we want the energy from - double result = 0; - - // 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)); - for (int j = 0; j < CurrentParm_->Natom(); j++) { - if (j >= res.FirstAtom() && j < res.LastAtom()) continue; - Vec3 atm2 = Vec3(frameIn.XYZ(j)); - double dist2; - // Get imaged distance - switch( image_.ImageType() ) { - case NONORTHO : dist2 = DIST2_ImageNonOrtho(atm1, atm2, ucell_, recip_); break; - case ORTHO : dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); break; - default : dist2 = DIST2_NoImage(atm1, atm2); break; - } - if (i == 3 && j == 129) mprintf("AT 3 and 129 %f\n", sqrt(dist2)); - if (dist2 < cut2_) { - double qiqj = atom_charge_[i] * atom_charge_[j]; - NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); - double r2 = 1 / dist2; - double r6 = r2 * r2 * r2; - // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW - double shift = (1 - dist2 * onecut2_); - //result += qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; - double eval = qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; - //if (i > 2 && i < 6) - // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); - result += eval; - } - } - } - return result; -} - -double Action_Spam::Ecalc(int i, int j, double dist2) const { - double qiqj = atom_charge_[i] * atom_charge_[j]; - NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); - double r2 = 1 / dist2; - double r6 = r2 * r2 * r2; - // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW - double shift = (1 - dist2 * onecut2_); - double eval = (qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6); - //if (i < j) { - // if (i > 2 && i < 6) - // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); - //} else { - // if (j > 2 && j < 6) - // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", j, i, sqrt(dist2), eval); - //} - return eval; -} - - // Action_Spam::DoAction() Action::RetType Action_Spam::DoAction(int frameNum, ActionFrame& frm) { Nframes_++; - // Calculate unit cell and fractional matrices for non-orthorhombic system - //if ( image_.ImageType() == NONORTHO ) - frm.Frm().BoxCrd().ToRecip(ucell_, recip_); - pairList_.CreatePairList(frm.Frm(), ucell_, recip_, mask_); // Check that our box is still big enough... overflow_ = overflow_ || frm.Frm().BoxCrd().BoxX() < doublecut_ || frm.Frm().BoxCrd().BoxY() < doublecut_ || @@ -401,24 +344,47 @@ Action::RetType Action_Spam::DoAction(int frameNum, ActionFrame& frm) { return DoSPAM(frameNum, frm.ModifyFrm()); } +/** \return Energy between atoms i and j with given distance squared. + * \param i Absolute atom index for atom i. + * \param j Absolute atom index for atom j. + * \param dist2 Distance squared between atoms i and j. + */ +double Action_Spam::Ecalc(int i, int j, double dist2) const { + double qiqj = atom_charge_[i] * atom_charge_[j]; + NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); + double r2 = 1 / dist2; + double r6 = r2 * r2 * r2; + // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW + double shift = (1 - dist2 * onecut2_); + double eval = (qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6); + //if (i < j) { + // if (i > 2 && i < 6) + // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + //} else { + // if (j > 2 && j < 6) + // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", j, i, sqrt(dist2), eval); + //} + return eval; +} + // Action_Spam::DoPureWater -/** Carries out SPAM analysis for pure water to parametrize bulk */ - /* This is relatively simple... We have to loop through every water molecule - * for every frame, calculate the energy of that solvent molecule, and add - * that to our one data set. Therefore we will have NFRAMES * NWATER data - * points - */ +/** Carries out SPAM analysis for pure water to parametrize bulk. + * This is relatively simple. For each frame, calculate the interaction + * energy for every water to every other water in the system. Therefore + * we will have NFRAMES * NWATER data points total. + */ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) { t_action_.Start(); + frameIn.BoxCrd().ToRecip(ucell_, recip_); + pairList_.CreatePairList(frameIn, ucell_, recip_, mask_); int wat = 0, wat1 = 0; - int maxwat = (int)solvent_residues_.size(); int basenum = frameNum * solvent_residues_.size(); DataSet_double& evals = static_cast( *myDSL_[0] ); // Make room for each solvent residue energy this frame. evals.Resize( evals.Size() + solvent_residues_.size() ); t_energy_.Start(); - + // Loop over all grid cells for (int cidx = 0; cidx < pairList_.NGridMax(); cidx++) { PairList::CellType const& thisCell = pairList_.Cell( cidx ); @@ -477,19 +443,6 @@ Action::RetType Action_Spam::DoPureWater(int frameNum, Frame const& frameIn) } // END loop over atoms in thisCell } // END cell not empty } // END loop over grid cells - -/* -# ifdef _OPENMP -# pragma omp parallel private(wat) - { -# pragma omp for -# endif - for (wat = 0; wat < maxwat; wat++) - evals[basenum + wat] = Calculate_Energy(frameIn, solvent_residues_[wat]); -# ifdef _OPENMP - } -# endif -*/ t_energy_.Stop(); t_action_.Stop(); return Action::OK; @@ -508,10 +461,53 @@ bool Action_Spam::inside_sphere(Vec3 gp, Vec3 pt, double rad2) const { (gp[2]-pt[2])*(gp[2]-pt[2]) < rad2 ); } +// Action_Spam::Calculate_Energy() +/** Calculate energy between given residue and all other residues in the + * system within the cutoff. + */ +double Action_Spam::Calculate_Energy(Frame const& frameIn, Residue const& res) { + // The first atom of the solvent residue we want the energy from + double result = 0; + + // 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)); + for (int j = 0; j < CurrentParm_->Natom(); j++) { + if (j >= res.FirstAtom() && j < res.LastAtom()) continue; + Vec3 atm2 = Vec3(frameIn.XYZ(j)); + double dist2; + // Get imaged distance + switch( image_.ImageType() ) { + case NONORTHO : dist2 = DIST2_ImageNonOrtho(atm1, atm2, ucell_, recip_); break; + case ORTHO : dist2 = DIST2_ImageOrtho(atm1, atm2, frameIn.BoxCrd()); break; + default : dist2 = DIST2_NoImage(atm1, atm2); break; + } + if (dist2 < cut2_) { + double qiqj = atom_charge_[i] * atom_charge_[j]; + NonbondType const& LJ = CurrentParm_->GetLJparam(i, j); + double r2 = 1 / dist2; + double r6 = r2 * r2 * r2; + // Shifted electrostatics: qiqj/r * (1-r/rcut)^2 + VDW + double shift = (1 - dist2 * onecut2_); + //result += qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; + double eval = qiqj / sqrt(dist2) * shift * shift + LJ.A() * r6 * r6 - LJ.B() * r6; + //if (i > 2 && i < 6) + // mprintf("DEBUG: %6i %6i %8.3f %8.3f\n", i, j, sqrt(dist2), eval); + result += eval; + } + } + } + return result; +} + // Action_Spam::DoSPAM /** 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 From 7f62372a7dcba6e7198657879aaffcee3e53f52b Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:34:02 -0400 Subject: [PATCH 07/12] DRR - Cpptraj: For purewater, data set index is not Frame. --- src/Action_Spam.cpp | 2 ++ test/Test_SPAM/spampure.dat.save | 2 +- 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 3a844ac73d..704107ee3b 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -99,6 +99,7 @@ Action::RetType Action_Spam::Init(ArgList& actionArgs, ActionInit& init, int deb DataSet* ds = init.DSL().AddSet(DataSet::DOUBLE, MetaData(ds_name)); if (ds == 0) return Action::ERR; if (datafile != 0) datafile->AddDataSet( ds ); + ds->ModifyDim(Dimension::X).SetLabel("Index"); myDSL_.push_back( ds ); DG_BULK_ = 0.0; DH_BULK_ = 0.0; @@ -208,6 +209,7 @@ Action::RetType Action_Spam::Init(ArgList& actionArgs, ActionInit& init, int deb mprintf("\tCalculating bulk value for pure solvent\n"); if (datafile != 0) mprintf("\tPrinting solvent energies to %s\n", datafile->DataFilename().full()); + mprintf("\tData set '%s' index is water # * frame.\n", myDSL_[0]->legend()); mprintf("\tUsing a %.2f Angstrom non-bonded cutoff with shifted EEL.\n", sqrt(cut2_)); if (reorder_) diff --git a/test/Test_SPAM/spampure.dat.save b/test/Test_SPAM/spampure.dat.save index f069ef0727..64f240b6e5 100644 --- a/test/Test_SPAM/spampure.dat.save +++ b/test/Test_SPAM/spampure.dat.save @@ -1,4 +1,4 @@ -#Frame SPAM +#Index SPAM 1 -20.3839 2 -22.6817 3 -12.9266 From 6bfef2cde98d589181e70b75141a66cdac4243d8 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:36:30 -0400 Subject: [PATCH 08/12] DRR - Cpptraj: Improve code docs --- src/Action_Spam.h | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/src/Action_Spam.h b/src/Action_Spam.h index 92c89eb7c0..807170a78d 100644 --- a/src/Action_Spam.h +++ b/src/Action_Spam.h @@ -55,25 +55,25 @@ class Action_Spam: public Action { inline double Ecalc(int, int, double) const; int debug_; - FxnType Inside_; ///< Function for determining if water is inside peak. - ImagedAction image_; ///< Imaging routines. - PairList pairList_; ///< Atom pair list - std::vector watidx_; - 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 - double temperature_; ///< Temperature at which SPAM simulation was run - bool purewater_; ///< True if running a pure water simulation to derive bulk properties - bool reorder_; ///< True if solvent should be reordered - bool calcEnergy_; ///< True if energy needs to be calculated. - double cut2_; ///< Non-bonded cutoff in Angstroms (squared) - double onecut2_; ///< 1 / cut2_ - double doublecut_; ///< twice the cutoff (to test if boxes are big enough) - CpptrajFile* infofile_; ///< SPAM info file - AtomMask mask_; ///< Mask for selecting individual solvent residues - Iarray resPeakNum_; ///< Peak that each solvent residue is assigned to; -1 is unassigned + FxnType Inside_; ///< Function for determining if water is inside peak. + ImagedAction image_; ///< Imaging routines. + PairList pairList_; ///< Atom pair list (purewater_ only) + std::vector 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 + double temperature_; ///< Temperature at which SPAM simulation was run + bool purewater_; ///< True if running a pure water simulation to derive bulk properties + bool reorder_; ///< True if solvent should be reordered + bool calcEnergy_; ///< True if energy needs to be calculated. + double cut2_; ///< Non-bonded cutoff in Angstroms (squared) + double onecut2_; ///< 1 / cut2_ + double doublecut_; ///< twice the cutoff (to test if boxes are big enough) + CpptrajFile* infofile_; ///< SPAM info file + AtomMask mask_; ///< Mask for selecting individual solvent residues + Iarray resPeakNum_; ///< Peak that each solvent residue is assigned to; -1 is unassigned std::string summaryfile_; ///< File containing the summary of all SPAM statistics double site_size_; ///< Size of the water site. This is a full edge length or diameter std::vector peakFrameData_; ///< A list of all omitted frames for each peak From 5bc027dcaeb606e4f153c4a2c9b1a4546063696a Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 12:50:49 -0400 Subject: [PATCH 09/12] DRR - Cpptraj: Make consistent use of typedefs --- src/Action_Spam.cpp | 15 ++++++++------- src/Action_Spam.h | 31 +++++++++++++++++-------------- 2 files changed, 25 insertions(+), 21 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 704107ee3b..28df6eaa95 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -518,8 +518,8 @@ Action::RetType Action_Spam::DoSPAM(int frameNum, Frame& frameIn) { resPeakNum_.assign(solvent_residues_.size(), -1); // Tabulate all of the COMs comlist_.clear(); - for (std::vector::const_iterator res = solvent_residues_.begin(); - res != solvent_residues_.end(); res++) + for (Rarray::const_iterator res = solvent_residues_.begin(); + res != solvent_residues_.end(); res++) comlist_.push_back(frameIn.VCenterOfMass(res->FirstAtom(), res->LastAtom())); t_resCom_.Stop(); t_assign_.Start(); @@ -551,8 +551,9 @@ Action::RetType Action_Spam::DoSPAM(int frameNum, Frame& frameIn) { * this peak's data set in peakFrameData_. If a site is double-occupied, add * -frameNum to this peak's data set in peakFrameData_. */ - std::vector occupied(peaks_.size(), false); - std::vector doubled(peaks_.size(), false); // to avoid double-additions + typedef std::vector Barray; + Barray occupied(peaks_.size(), false); + Barray doubled(peaks_.size(), false); // to avoid double-additions for (Iarray::const_iterator it = resPeakNum_.begin(); it != resPeakNum_.end(); it++) { @@ -749,7 +750,7 @@ int Action_Spam::Calc_G_Wat(DataSet* dsIn, unsigned int peaknum) #ifdef MPI int Action_Spam::SyncAction() { // Get total number of frames. - std::vector frames_on_rank( trajComm_.Size() ); + Iarray frames_on_rank( trajComm_.Size() ); int myframes = Nframes_; trajComm_.GatherMaster( &myframes, 1, MPI_INT, &frames_on_rank[0] ); if (trajComm_.Master()) @@ -757,7 +758,7 @@ int Action_Spam::SyncAction() { Nframes_ += frames_on_rank[rank]; // Sync peakFrameData_ - std::vector size_on_rank( trajComm_.Size() ); + Iarray size_on_rank( trajComm_.Size() ); for (unsigned int i = 0; i != peakFrameData_.size(); i++) { Iarray& Data = peakFrameData_[i]; @@ -830,7 +831,7 @@ void Action_Spam::Print() { unsigned int p = 0; int n_peaks_no_energy = 0; - for (std::vector::const_iterator ds = myDSL_.begin(); ds != myDSL_.end(); ++ds, ++p) + for (DSarray::const_iterator ds = myDSL_.begin(); ds != myDSL_.end(); ++ds, ++p) { int err = Calc_G_Wat( *ds, p ); if (err == 1) diff --git a/src/Action_Spam.h b/src/Action_Spam.h index 807170a78d..bfe09ee4d8 100644 --- a/src/Action_Spam.h +++ b/src/Action_Spam.h @@ -38,8 +38,11 @@ class Action_Spam: public Action { # endif typedef std::vector Iarray; + typedef std::vector Parray; ///< Peak array type + typedef std::vector Darray; typedef std::vector Varray; typedef std::vector Rarray; + typedef std::vector DSarray; // ------------------- Functions ------------------- int SetupParms(Topology const&); @@ -58,7 +61,7 @@ class Action_Spam: public Action { FxnType Inside_; ///< Function for determining if water is inside peak. ImagedAction image_; ///< Imaging routines. PairList pairList_; ///< Atom pair list (purewater_ only) - std::vector watidx_; ///< Hold water index for each atom (starting from 0). + 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 @@ -76,19 +79,19 @@ class Action_Spam: public Action { Iarray resPeakNum_; ///< Peak that each solvent residue is assigned to; -1 is unassigned std::string summaryfile_; ///< File containing the summary of all SPAM statistics double site_size_; ///< Size of the water site. This is a full edge length or diameter - std::vector peakFrameData_; ///< A list of all omitted frames for each peak - Topology* CurrentParm_; ///< Current topology (for NB params). - std::vector atom_charge_; ///< Charges that have been converted to Amber units - bool sphere_; ///< Is our site shape a sphere? If no, it's a box. - DataSet* ds_dg_; ///< Hold final delta G values for each peak - DataSet* ds_dh_; ///< Hold final delta H values for each peak - DataSet* ds_ds_; ///< Hold final -T*S values for each peak - std::vector myDSL_; ///< Hold energy data sets - Varray peaks_; ///< List of each peak location - Varray comlist_; ///< For given frame, each residue C.O.M. coords. - Rarray solvent_residues_; ///< List of each solvent residue - int Nframes_; ///< Total number of frames - bool overflow_; ///< True if cutoff overflowed our box coordinates + Topology* CurrentParm_; ///< Current topology (for NB params). + Darray atom_charge_; ///< Charges that have been converted to Amber units + bool sphere_; ///< Is our site shape a sphere? If no, it's a box. + DataSet* ds_dg_; ///< Hold final delta G values for each peak + DataSet* ds_dh_; ///< Hold final delta H values for each peak + DataSet* ds_ds_; ///< Hold final -T*S values for each peak + Parray peakFrameData_; ///< A list of all omitted frames for each peak + DSarray myDSL_; ///< Hold energy data sets + Varray peaks_; ///< List of each peak location + Varray comlist_; ///< For given frame, each residue C.O.M. coords. + Rarray solvent_residues_; ///< List of each solvent residue + int Nframes_; ///< Total number of frames + bool overflow_; ///< True if cutoff overflowed our box coordinates // Timers Timer t_action_; Timer t_resCom_; From 2e26f6101942a1568583d83b267e0141e7e5b081 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 13:02:19 -0400 Subject: [PATCH 10/12] DRR - Cpptraj: Add pairlist timing data for purewater --- src/Action_Spam.cpp | 2 ++ src/PairList.cpp | 10 ++++++---- src/PairList.h | 4 +++- 3 files changed, 11 insertions(+), 5 deletions(-) diff --git a/src/Action_Spam.cpp b/src/Action_Spam.cpp index 28df6eaa95..0395f95c64 100644 --- a/src/Action_Spam.cpp +++ b/src/Action_Spam.cpp @@ -797,6 +797,8 @@ void Action_Spam::Print() { t_assign_.WriteTiming(2, "Peak assignment :", t_action_.Total()); t_occupy_.WriteTiming(2, "Occupancy calc. :", t_action_.Total()); t_energy_.WriteTiming(2, "Energy calc :", t_action_.Total()); + if (purewater_) + pairList_.Timing(t_energy_.Total(), 3); t_reordr_.WriteTiming(2, "Residue reordering :", t_action_.Total()); t_action_.WriteTiming(1, "SPAM Action Total:"); // Print the spam info file if we didn't do pure water diff --git a/src/PairList.cpp b/src/PairList.cpp index 67f86329f0..87938d18d9 100644 --- a/src/PairList.cpp +++ b/src/PairList.cpp @@ -382,10 +382,12 @@ void PairList::CalcGridPointers(int myindexlo, int myindexhi) { } // nz } -void PairList::Timing(double total) const { - t_total_.WriteTiming(2, "Pair List: ", total); - t_map_.WriteTiming(3, "Map Coords: ", t_total_.Total()); - t_gridpointers_.WriteTiming( 3,"Recalc Grid Ptrs:", t_total_.Total()); +void PairList::Timing(double total) const { Timing(total, 2); } + +void PairList::Timing(double total, int ntabs) const { + t_total_.WriteTiming(ntabs, "Pair List: ", total); + t_map_.WriteTiming(ntabs+1, "Map Coords: ", t_total_.Total()); + t_gridpointers_.WriteTiming( ntabs+1,"Recalc Grid Ptrs:", t_total_.Total()); } void PairList::PrintMemory() const { diff --git a/src/PairList.h b/src/PairList.h index 3eb2bb3dc9..48968f96ed 100644 --- a/src/PairList.h +++ b/src/PairList.h @@ -28,8 +28,10 @@ class PairList { int SetupPairList(Box const&); /// Create pair list from Frame, unit cell and recip matrices, and mask. int CreatePairList(Frame const&, Matrix_3x3 const&, Matrix_3x3 const&, AtomMask const&); - /// Print timing info. + /// Print timing info as percent of given total. void Timing(double) const; + /// Print timing into as percent of given total with specified number of tab indents. + void Timing(double, int) const; /// Print memory usage. void PrintMemory() const; /// \return Number of grid cells. From 9d0b285b4833aca49fdd0ba2bf32f7ff7cda5ee2 Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 13:44:12 -0400 Subject: [PATCH 11/12] DRR - Cpptraj: Remove file that should not have been tracked and ensure it is properly cleaned. --- test/Test_Hbond/RunTest.sh | 2 +- test/Test_Hbond/noacut.dat | 6 ------ 2 files changed, 1 insertion(+), 7 deletions(-) delete mode 100644 test/Test_Hbond/noacut.dat diff --git a/test/Test_Hbond/RunTest.sh b/test/Test_Hbond/RunTest.sh index fda6c2f70f..4fe074e547 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 \ 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 + bridgeintermol.dat avgbridgeintermol.dat noacut.dat INPUT="-i hbond.in" CheckNetcdf diff --git a/test/Test_Hbond/noacut.dat b/test/Test_Hbond/noacut.dat deleted file mode 100644 index a5ade3ec5f..0000000000 --- a/test/Test_Hbond/noacut.dat +++ /dev/null @@ -1,6 +0,0 @@ -#Acceptor DonorH Donor Frames Frac AvgDist AvgAng -TYR_11@O ILE_4@H ILE_4@N 35 0.3500 2.8250 158.7224 -LYS_9@O SER_6@H SER_6@N 14 0.1400 2.8378 161.1375 -GLU_13@O VAL_2@H VAL_2@N 13 0.1300 2.8510 161.2761 -GLU_13@O PHE_3@H PHE_3@N 4 0.0400 2.8274 158.5894 -TYR_11@O SER_6@H SER_6@N 3 0.0300 2.8085 170.5647 From 0d6f2c085c0befeed5ef7f961127c31ef2b277ec Mon Sep 17 00:00:00 2001 From: "Daniel R. Roe" Date: Tue, 5 Sep 2017 13:56:21 -0400 Subject: [PATCH 12/12] DRR - Cpptraj: Update for changes to spampure.dat.save --- test/Test_KDE/RunTest.sh | 2 +- test/Test_KDE/kde.dat.save | 182 ++++++++++++++++++------------------- 2 files changed, 92 insertions(+), 92 deletions(-) diff --git a/test/Test_KDE/RunTest.sh b/test/Test_KDE/RunTest.sh index 445e7b1db8..59fe5bed94 100755 --- a/test/Test_KDE/RunTest.sh +++ b/test/Test_KDE/RunTest.sh @@ -6,7 +6,7 @@ CleanFiles kde.in kde.dat kl.dat final.dat INPUT="-i kde.in" cat > kde.in <