From db807560bae08c0308baf4498838bc30356f66eb Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 22 Feb 2022 15:34:42 +0100 Subject: [PATCH 01/37] Update GIST description with new command line options. --- src/Action_GIST.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 113f9b0e27..4ee26c2e81 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -86,7 +86,7 @@ void Action_GIST::Help() const { "\t[griddim ] [gridspacn ] [neighborcut ]\n" "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" - "\t[intwidth ] [oldnnvolume] [nnsearchlayers ]\n" + "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solvent ] [mainsolvent ]\n" "\t[info ]\n"); # ifdef LIBPME mprintf("\t[nopme|pme %s\n\t %s\n\t %s]\n", EwaldOptions::KeywordsCommon1(), EwaldOptions::KeywordsCommon2(), EwaldOptions::KeywordsPME()); From 4aeb30d094b1a5f28018e426c857dc074bccf221 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 22 Feb 2022 16:06:34 +0100 Subject: [PATCH 02/37] in GIST, remove excludeions option Removes * the "excludeions" option * the Gist::includeIons_ variable * the Gist::A_idxs_ array, which tracked the solute+solvent atoms, and simply contained all atom indices unless excludeions was specified. --- src/Action_GIST.cpp | 53 +++++++++++++++++---------------------------- src/Action_GIST.h | 2 -- 2 files changed, 20 insertions(+), 35 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 4ee26c2e81..82910c3f3d 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -75,14 +75,13 @@ Action_GIST::Action_GIST() : doOrder_(false), doEij_(false), skipE_(false), - includeIons_(true), exactNnVolume_(false) {} /** GIST help */ void Action_GIST::Help() const { mprintf("\t[doorder] [doeij] [skipE] [skipS] [refdens ] [temp ]\n" - "\t[noimage] [gridcntr ] [excludeions]\n" + "\t[noimage] [gridcntr ]\n" "\t[griddim ] [gridspacn ] [neighborcut ]\n" "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" @@ -158,7 +157,6 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb // Other keywords double neighborCut = actionArgs.getKeyDouble("neighborcut", 3.5); NeighborCut2_ = neighborCut * neighborCut; - includeIons_ = !actionArgs.hasKey("excludeions"); exactNnVolume_ = !actionArgs.hasKey("oldnnvolume"); nNnSearchLayers_ = actionArgs.getKeyInt("nnsearchlayers", 1); imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")), actionArgs.hasKey("nonortho") ); @@ -448,10 +446,6 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb } } mprintf("\tCut off for determining solvent O-O neighbors is %f Ang\n", sqrt(NeighborCut2_)); - if (includeIons_) - mprintf("\tIons will be included in the solute region.\n"); - else - mprintf("\tIons will be excluded from the calculation.\n"); if (doEij_) { mprintf("\tComputing and printing water-water Eij matrix, output to '%s'\n", eijfile_->Filename().full()); @@ -531,14 +525,12 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { // Get molecule number for each solvent molecule //mol_nums_.clear(); O_idxs_.clear(); - A_idxs_.clear(); atom_voxel_.clear(); atomIsSolute_.clear(); atomIsSolventO_.clear(); U_idxs_.clear(); // NOTE: these are just guesses O_idxs_.reserve( setup.Top().Nsolvent() ); - A_idxs_.reserve( setup.Top().Natom() ); // atom_voxel_ and atomIsSolute will be indexed by atom # atom_voxel_.assign( setup.Top().Natom(), OFF_GRID_ ); atomIsSolute_.assign(setup.Top().Natom(), false); @@ -588,9 +580,8 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } // Save all atom indices for energy calc, including extra points for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - A_idxs_.push_back( o_idx + IDX ); - atomIsSolute_[A_idxs_.back()] = false; // The identity of the atom is water - atom_voxel_[A_idxs_.back()] = OFF_GRID_; + atomIsSolute_[o_idx + IDX] = false; // The identity of the atom is water + atom_voxel_[o_idx + IDX] = OFF_GRID_; #ifdef CUDA this->molecule_.push_back( setup.Top()[o_idx + IDX ].MolNum() ); this->charges_.push_back( setup.Top()[o_idx + IDX ].Charge() ); @@ -626,31 +617,27 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } isFirstSolvent = false; } else { - // This is a non-solvent molecule. Save atom indices. May want to exclude - // if only 1 atom (probably ion). - if (mol->NumAtoms() > 1 || includeIons_) { - for (Unit::const_iterator seg = mol->MolUnit().segBegin(); - seg != mol->MolUnit().segEnd(); ++seg) - { - for (int u_idx = seg->Begin(); u_idx != seg->End(); ++u_idx) { - A_idxs_.push_back( u_idx ); - atomIsSolute_[A_idxs_.back()] = true; // the identity of the atom is solute - NsoluteAtoms++; - U_idxs_.push_back( u_idx ); // store the solute atom index for locating voxel index - #ifdef CUDA - this->molecule_.push_back( setup.Top()[ u_idx ].MolNum() ); - this->charges_.push_back( setup.Top()[ u_idx ].Charge() ); - this->atomTypes_.push_back( setup.Top()[ u_idx ].TypeIndex() ); - this->solvent_[ u_idx ] = false; - #endif - } + // This is a non-solvent molecule. Save atom indices. + for (Unit::const_iterator seg = mol->MolUnit().segBegin(); + seg != mol->MolUnit().segEnd(); ++seg) + { + for (int u_idx = seg->Begin(); u_idx != seg->End(); ++u_idx) { + atomIsSolute_[u_idx] = true; // the identity of the atom is solute + NsoluteAtoms++; + U_idxs_.push_back( u_idx ); // store the solute atom index for locating voxel index + #ifdef CUDA + this->molecule_.push_back( setup.Top()[ u_idx ].MolNum() ); + this->charges_.push_back( setup.Top()[ u_idx ].Charge() ); + this->atomTypes_.push_back( setup.Top()[ u_idx ].TypeIndex() ); + this->solvent_[ u_idx ] = false; + #endif } } } } NSOLVENT_ = O_idxs_.size(); mprintf("\t%zu solvent molecules, %u solvent atoms, %u solute atoms (%zu total).\n", - O_idxs_.size(), NsolventAtoms, NsoluteAtoms, A_idxs_.size()); + O_idxs_.size(), NsolventAtoms, NsoluteAtoms, setup.Top().Natom()); if (doOrder_ && NSOLVENT_ < 5) { mprintf("Warning: Less than 5 solvent molecules. Cannot perform order calculation.\n"); doOrder_ = false; @@ -839,7 +826,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) float* Neighbor = &(neighbor_[0][0]); double Evdw, Eelec; int aidx; - int maxAidx = (int)A_idxs_.size(); + int maxAidx = frameIn.Natom(); // Loop over all solute + solvent atoms # ifdef _OPENMP int mythread; @@ -866,7 +853,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) # endif for (aidx = 0; aidx < maxAidx; aidx++) { - int a1 = A_idxs_[aidx]; // Index of atom1 + int a1 = aidx; // Index of atom1 int a1_voxel = atom_voxel_[a1]; // Voxel of atom1 int a1_mol = topIn[ a1 ].MolNum(); // Molecule # of atom 1 Vec3 A1_XYZ( frameIn.XYZ( a1 ) ); // Coord of atom1 diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 2760a8a762..5c3e5ea421 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -125,7 +125,6 @@ class Action_GIST : public Action { Iarray O_idxs_; ///< Oxygen atom indices for each solvent molecule.+ Iarray OnGrid_idxs_; ///< Indices for each water atom on the grid.* Iarray atom_voxel_; ///< Absolute grid voxel for each atom (OFF_GRID_ if atom not on grid).* - Iarray A_idxs_; ///< Atom indices for each solute and solvent atom (energy calc only).+ std::vector atomIsSolute_; ///< True if atom is solute.+ std::vector atomIsSolventO_; ///< True if atom is sovent O.+ Iarray U_idxs_; ///< Atom indices for solute atoms only.+ @@ -195,7 +194,6 @@ class Action_GIST : public Action { bool doOrder_; ///< If true do the order calc bool doEij_; ///< If true do the i-j energy calc bool skipE_; ///< If true skip the nonbond energy calc - bool includeIons_; ///< If true include ions in solute region. bool skipS_; ///< If true does not calculate entropy bool exactNnVolume_; ///< If true use the exact volume equation for the NN entropy }; From fb2366bc577f8cafada7b95923c448c631b4ba24 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Mon, 28 Feb 2022 15:23:50 +0100 Subject: [PATCH 03/37] In GIST, add a function to create datasets, change griddim_ to int. --- src/Action_GIST.cpp | 148 +++++++++++++++----------------------------- src/Action_GIST.h | 3 +- 2 files changed, 53 insertions(+), 98 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 82910c3f3d..1046132e3a 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -14,6 +14,8 @@ # include #endif +// TO-DO: In Cuda kernel: atoms in the same mol might have the same atom_type. This would mess with the neighbor calc. + const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 @@ -37,7 +39,7 @@ Action_GIST::Action_GIST() : #endif gridspacing_(0), gridcntr_(0.0), - griddim_(0.0), + griddim_(), gO_(0), gH_(0), Esw_(0), @@ -85,7 +87,7 @@ void Action_GIST::Help() const { "\t[griddim ] [gridspacn ] [neighborcut ]\n" "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" - "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solvent ] [mainsolvent ]\n" + "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solute ] [solventmols ]\n" "\t[info ]\n"); # ifdef LIBPME mprintf("\t[nopme|pme %s\n\t %s\n\t %s]\n", EwaldOptions::KeywordsCommon1(), EwaldOptions::KeywordsCommon2(), EwaldOptions::KeywordsPME()); @@ -123,20 +125,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb if (!gistout.empty()) gistout = prefix_ + "-" + gistout; infofile_ = init.DFL().AddCpptrajFile( gistout, "GIST info", DataFileList::TEXT, true ); if (infofile_ == 0) return Action::ERR; - // Grid files - DataFile* file_gO = init.DFL().AddDataFile( prefix_ + "-gO" + ext ); - DataFile* file_gH = init.DFL().AddDataFile( prefix_ + "-gH" + ext ); - DataFile* file_Esw = init.DFL().AddDataFile(prefix_ + "-Esw-dens" + ext); - DataFile* file_Eww = init.DFL().AddDataFile(prefix_ + "-Eww-dens" + ext); - DataFile* file_dTStrans = init.DFL().AddDataFile(prefix_ + "-dTStrans-dens" + ext); - DataFile* file_dTSorient = init.DFL().AddDataFile(prefix_ + "-dTSorient-dens" + ext); - DataFile* file_dTSsix = init.DFL().AddDataFile(prefix_ + "-dTSsix-dens" + ext); - DataFile* file_neighbor_norm = init.DFL().AddDataFile(prefix_ + "-neighbor-norm" + ext); - DataFile* file_dipole = init.DFL().AddDataFile(prefix_ + "-dipole-dens" + ext); - DataFile* file_order_norm = init.DFL().AddDataFile(prefix_ + "-order-norm" + ext); - DataFile* file_dipolex = init.DFL().AddDataFile(prefix_ + "-dipolex-dens" + ext); - DataFile* file_dipoley = init.DFL().AddDataFile(prefix_ + "-dipoley-dens" + ext); - DataFile* file_dipolez = init.DFL().AddDataFile(prefix_ + "-dipolez-dens" + ext); + // Output format keywords std::string floatfmt = actionArgs.GetStringKey("floatfmt"); if (!floatfmt.empty()) { @@ -207,12 +196,6 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::ERR; # endif } - DataFile* file_energy_pme = 0; - DataFile* file_U_energy_pme = 0; - if (usePme_) { - file_energy_pme = init.DFL().AddDataFile(prefix_ + "-Water-Etot-pme-dens" + ext); - file_U_energy_pme = init.DFL().AddDataFile(prefix_ + "-Solute-Etot-pme-dens"+ ext); - } this->skipS_ = actionArgs.hasKey("skipS"); @@ -248,47 +231,44 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb gridcntr_[2] = centerArgs.getNextDouble(-1); } // Grid dimensions - int nx, ny, nz; ArgList dimArgs = actionArgs.GetNstringKey("griddim", 3); if ( dimArgs.empty() ) { - nx = 40; - ny = 40; - nz = 40; + griddim_[0] = 40; + griddim_[1] = 40; + griddim_[2] = 40; mprintf("Warning: No grid dimension values specified, using default (40,40,40)\n"); } else { if ( !validInteger(dimArgs[0]) || !validInteger(dimArgs[1]) || !validInteger(dimArgs[2]) ) { mprinterr("Invalid grid dimensions: %s %s %s\n", dimArgs[0].c_str(), dimArgs[1].c_str(), dimArgs[2].c_str()); return Action::ERR; } - nx = dimArgs.getNextInteger(-1); - ny = dimArgs.getNextInteger(-1); - nz = dimArgs.getNextInteger(-1); + griddim_[0] = dimArgs.getNextInteger(-1); + griddim_[1] = dimArgs.getNextInteger(-1); + griddim_[2] = dimArgs.getNextInteger(-1); } - if ( nx < 1 || ny < 1 || nz < 1 ) { - mprinterr("Error: grid dimensions must be >0, but are %d %d %d.\n", nx, ny, nz); + if ( griddim_[0] < 1 || griddim_[1] < 1 || griddim_[2] < 1 ) { + mprinterr("Error: grid dimensions must be >0, but are %d %d %d.\n", griddim_[0], griddim_[1], griddim_[2]); return Action::ERR; } - griddim_ = Vec3((double)nx, (double)ny, (double)nz); // Data set name std::string dsname = actionArgs.GetStringKey("name"); if (dsname.empty()) dsname = init.DSL().GenerateDefaultName("GIST"); // Set up DataSets. - gO_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "gO")); - gH_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "gH")); - Esw_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "Esw")); - Eww_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "Eww")); - dTStrans_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "dTStrans")); - dTSorient_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "dTSorient")); - dTSsix_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "dTSsix")); - neighbor_norm_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "neighbor")); - dipole_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, "dipole")); - - order_norm_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_DBL, MetaData(dsname, "order")); - dipolex_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_DBL, MetaData(dsname, "dipolex")); - dipoley_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_DBL, MetaData(dsname, "dipoley")); - dipolez_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_DBL, MetaData(dsname, "dipolez")); + gO_ = AddDatasetAndFile(init, dsname, "gO", prefix_ + "-gO" + ext); + gH_ = AddDatasetAndFile(init, dsname, "gH", prefix_ + "-gH" + ext); + Esw_ = AddDatasetAndFile(init, dsname, "Esw", prefix_ + "-Esw-dens" + ext); + Eww_ = AddDatasetAndFile(init, dsname, "Eww", prefix_ + "-Eww-dens" + ext); + dTStrans_ = AddDatasetAndFile(init, dsname, "dTStrans", prefix_ + "-dTStrans-dens" + ext); + dTSorient_ = AddDatasetAndFile(init, dsname, "dTSorient", prefix_ + "-dTSorient-dens" + ext); + dTSsix_ = AddDatasetAndFile(init, dsname, "dTSsix", prefix_ + "-dTSsix-dens" + ext); + neighbor_norm_ = AddDatasetAndFile(init, dsname, "neighbor", prefix_ + "-neighbor-norm" + ext); + dipole_ = AddDatasetAndFile(init, dsname, "dipole", prefix_ + "-dipole-dens" + ext); + order_norm_ = AddDatasetAndFile(init, dsname, "order", prefix_ + "-order-norm" + ext); + dipolex_ = AddDatasetAndFile(init, dsname, "dipolex", prefix_ + "-dipolex-dens" + ext); + dipoley_ = AddDatasetAndFile(init, dsname, "dipoley", prefix_ + "-dipoley-dens" + ext); + dipolez_ = AddDatasetAndFile(init, dsname, "dipolez", prefix_ + "-dipolez-dens" + ext); if (gO_==0 || gH_==0 || Esw_==0 || Eww_==0 || dTStrans_==0 || dTSorient_==0 || dTSsix_==0 || neighbor_norm_==0 || dipole_==0 || order_norm_==0 || @@ -296,8 +276,8 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::ERR; if (usePme_) { - PME_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname,"PME")); - U_PME_ = (DataSet_3D*)init.DSL().AddSet(DataSet::GRID_FLT,MetaData(dsname,"U_PME")); + PME_ = AddDatasetAndFile(init, dsname, "PME", prefix_ + "-Water-Etot-pme-dens" + ext); + U_PME_ = AddDatasetAndFile(init, dsname, "U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext); if (PME_ == 0 || U_PME_ == 0) return Action::ERR; } @@ -306,28 +286,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb if (ww_Eij_ == 0) return Action::ERR; } - // Allocate DataSets. TODO non-orthogonal grids as well - Vec3 v_spacing( gridspacing_ ); - gO_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); MAX_GRID_PT_ = gO_->Size(); - gH_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - Esw_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - Eww_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dTStrans_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dTSorient_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dTSsix_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - neighbor_norm_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dipole_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - - order_norm_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dipolex_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dipoley_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - dipolez_->Allocate_N_C_D(nx, ny, nz, gridcntr_, v_spacing); - - if (usePme_) { - PME_->Allocate_N_C_D(nx,ny,nz,gridcntr_,v_spacing); - U_PME_->Allocate_N_C_D(nx,ny,nz,gridcntr_,v_spacing); - } if (ww_Eij_ != 0) { if (ww_Eij_->AllocateTriangle( MAX_GRID_PT_ )) { @@ -336,28 +295,10 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb } } - // Add sets to files - file_gO->AddDataSet( gO_ ); - file_gH->AddDataSet( gH_ ); - file_Esw->AddDataSet( Esw_ ); - file_Eww->AddDataSet( Eww_ ); - file_dTStrans->AddDataSet( dTStrans_ ); - file_dTSorient->AddDataSet( dTSorient_ ); - file_dTSsix->AddDataSet( dTSsix_ ); - file_neighbor_norm->AddDataSet( neighbor_norm_ ); - file_dipole->AddDataSet( dipole_ ); - file_order_norm->AddDataSet( order_norm_ ); - file_dipolex->AddDataSet( dipolex_ ); - file_dipoley->AddDataSet( dipoley_ ); - file_dipolez->AddDataSet( dipolez_ ); - if (usePme_) { - file_energy_pme->AddDataSet(PME_); - file_U_energy_pme->AddDataSet(U_PME_); - } // Set up grid params TODO non-orthogonal as well - G_max_ = Vec3( (double)nx * gridspacing_ + 1.5, - (double)ny * gridspacing_ + 1.5, - (double)nz * gridspacing_ + 1.5 ); + G_max_ = Vec3( (double)griddim_[0] * gridspacing_ + 1.5, + (double)griddim_[1] * gridspacing_ + 1.5, + (double)griddim_[2] * gridspacing_ + 1.5 ); N_waters_.assign( MAX_GRID_PT_, 0 ); N_solute_atoms_.assign( MAX_GRID_PT_, 0); N_hydrogens_.assign( MAX_GRID_PT_, 0 ); @@ -486,6 +427,19 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::OK; } +DataSet_3D* Action_GIST::AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename) +{ + DataFile* file = init.DFL().AddDataFile( filename ); + DataSet_3D* dataset = static_cast(init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, name))); + if (dataset == 0 && file == 0) { + return 0; + } + Vec3 v_spacing( gridspacing_ ); + dataset->Allocate_N_C_D(griddim_[0], griddim_[1], griddim_[2], gridcntr_, v_spacing); + file->AddDataSet( dataset ); + return dataset; +} + /// \return True if given floating point values are not equal within a tolerance static inline bool NotEqual(double v1, double v2) { return ( fabs(v1 - v2) > Constants::SMALL ); } @@ -580,8 +534,8 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } // Save all atom indices for energy calc, including extra points for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - atomIsSolute_[o_idx + IDX] = false; // The identity of the atom is water - atom_voxel_[o_idx + IDX] = OFF_GRID_; + //atomIsSolute_[o_idx + IDX] = false; // The identity of the atom is water + // atom_voxel_[o_idx + IDX] = OFF_GRID_; #ifdef CUDA this->molecule_.push_back( setup.Top()[o_idx + IDX ].MolNum() ); this->charges_.push_back( setup.Top()[o_idx + IDX ].Charge() ); @@ -1509,9 +1463,9 @@ void Action_GIST::Print() { double dTSt = 0.0; double dTSs = 0.0; int nwts = 0; - int nx = gO_->NX(); - int ny = gO_->NY(); - int nz = gO_->NZ(); + int nx = griddim_[0]; + int ny = griddim_[1]; + int nz = griddim_[2]; DataSet_GridFlt& gO = static_cast( *gO_ ); DataSet_GridFlt& gH = static_cast( *gH_ ); DataSet_GridFlt& dTStrans = static_cast( *dTStrans_ ); @@ -1676,7 +1630,7 @@ void Action_GIST::Print() { " " + fltFmt_.Fmt() + // dipolex " " + fltFmt_.Fmt() + // dipoley " " + fltFmt_.Fmt() + // dipolez - " " + fltFmt_.Fmt() + // pol + " " + fltFmt_.Fmt() + // dipole " " + fltFmt_.Fmt() + // neighbor_dens " " + fltFmt_.Fmt() + // neighbor_norm " " + fltFmt_.Fmt() + // qtet @@ -1698,7 +1652,7 @@ void Action_GIST::Print() { " Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol)", gistOutputVersion, gridspacing_, gridcntr_[0], gridcntr_[1], gridcntr_[2], - (int)griddim_[0], (int)griddim_[1], (int)griddim_[2]); + griddim_[0], griddim_[1], griddim_[2]); if (usePme_) datafile_->Printf(" PME-dens(kcal/mol/A^3) PME-norm(kcal/mol)"); datafile_->Printf(" Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3)" diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 5c3e5ea421..a259ffb89a 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -45,6 +45,7 @@ class Action_GIST : public Action { void CalcAvgVoxelEnergy_PME(double, DataSet_GridFlt&, DataSet_GridFlt&, Farray&) const; void CalcAvgVoxelEnergy(double, DataSet_GridFlt&, DataSet_GridFlt&, Farray&, Farray&, DataSet_GridDbl&, DataSet_GridFlt&, Farray&); + DataSet_3D* AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename); int debug_; ///< Action debug level int numthreads_; ///< Number of OpenMP threads @@ -96,7 +97,7 @@ class Action_GIST : public Action { double gridspacing_; Vec3 gridcntr_; - Vec3 griddim_; + int griddim_[3]; // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* From 95b72942ef9a1ff13d8eb32da234304f12b512b8 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Mon, 28 Feb 2022 17:26:58 +0100 Subject: [PATCH 04/37] in GIST, refactor creation of the O_idxs array etc. * Two new methods Action_GIST::setSolventProperties and Action_GIST::checkSolventProperties --- src/Action_GIST.cpp | 131 ++++++++++++++++++++++---------------------- src/Action_GIST.h | 4 +- 2 files changed, 70 insertions(+), 65 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 1046132e3a..17e8727d6b 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -88,6 +88,7 @@ void Action_GIST::Help() const { "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solute ] [solventmols ]\n" + "\t[rigidatomindices \n" "\t[info ]\n"); # ifdef LIBPME mprintf("\t[nopme|pme %s\n\t %s\n\t %s]\n", EwaldOptions::KeywordsCommon1(), EwaldOptions::KeywordsCommon2(), EwaldOptions::KeywordsPME()); @@ -250,6 +251,12 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprinterr("Error: grid dimensions must be >0, but are %d %d %d.\n", griddim_[0], griddim_[1], griddim_[2]); return Action::ERR; } + /*ArgList indArgs = actionArgs.GetNstringKey("rigidatomindices", 3); + if ( !indArgs.empty() ) { + rigidAtomIndices_[0] = 0; + rigidAtomIndices_[1] = 1; + rigidAtomIndices_[2] = 2; + }*/ // Data set name std::string dsname = actionArgs.GetStringKey("name"); if (dsname.empty()) @@ -490,86 +497,35 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { atomIsSolute_.assign(setup.Top().Natom(), false); atomIsSolventO_.assign(setup.Top().Natom(), false); U_idxs_.reserve(setup.Top().Natom()-setup.Top().Nsolvent()*nMolAtoms_); - unsigned int midx = 0; - unsigned int NsolventAtoms = 0; - unsigned int NsoluteAtoms = 0; bool isFirstSolvent = true; for (Topology::mol_iterator mol = setup.Top().MolStart(); - mol != setup.Top().MolEnd(); ++mol, ++midx) + mol != setup.Top().MolEnd(); ++mol) { if (mol->IsSolvent()) { // NOTE: We assume the oxygen is the first atom! int o_idx = mol->MolUnit().Front(); - #ifdef CUDA - this->headAtomType_ = setup.Top()[o_idx].TypeIndex(); - #endif - // Check that molecule has correct # of atoms - unsigned int molNumAtoms = (unsigned int)mol->NumAtoms(); - if (nMolAtoms_ == 0) { - nMolAtoms_ = molNumAtoms; - mprintf("\tEach solvent molecule has %u atoms\n", nMolAtoms_); - } else if (molNumAtoms != nMolAtoms_) { - mprinterr("Error: All solvent molecules must have same # atoms.\n" - "Error: Molecule '%s' has %u atoms, expected %u.\n", - setup.Top().TruncResNameNum( setup.Top()[o_idx].ResNum() ).c_str(), - molNumAtoms, nMolAtoms_); - return Action::ERR; + int error; + if (isFirstSolvent) { + error = setSolventProperties(*mol, setup.Top()); + isFirstSolvent = false; + } else { + error = checkSolventProperties(*mol, setup.Top()); } - //mol_nums_.push_back( midx ); // TODO needed? - // Check that first atom is actually Oxygen - if (setup.Top()[o_idx].Element() != Atom::OXYGEN) { - mprinterr("Error: Molecule '%s' is not water or does not have oxygen atom.\n", + if (error != 0) { + mprinterr("Error: In molecule %s.\n", setup.Top().TruncResNameNum( setup.Top()[o_idx].ResNum() ).c_str()); return Action::ERR; } O_idxs_.push_back( o_idx ); atomIsSolventO_[o_idx] = true; - // Check that the next two atoms are Hydrogens - if (setup.Top()[o_idx+1].Element() != Atom::HYDROGEN || - setup.Top()[o_idx+2].Element() != Atom::HYDROGEN) - { - mprinterr("Error: Molecule '%s' does not have hydrogen atoms.\n", - setup.Top().TruncResNameNum( setup.Top()[o_idx].ResNum() ).c_str()); - return Action::ERR; - } - // Save all atom indices for energy calc, including extra points + #ifdef CUDA for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - //atomIsSolute_[o_idx + IDX] = false; // The identity of the atom is water - // atom_voxel_[o_idx + IDX] = OFF_GRID_; - #ifdef CUDA this->molecule_.push_back( setup.Top()[o_idx + IDX ].MolNum() ); this->charges_.push_back( setup.Top()[o_idx + IDX ].Charge() ); this->atomTypes_.push_back( setup.Top()[o_idx + IDX ].TypeIndex() ); this->solvent_[ o_idx + IDX ] = true; - #endif - } - NsolventAtoms += nMolAtoms_; - // If first solvent molecule, save charges. If not, check that charges match. - if (isFirstSolvent) { - double q_sum = 0.0; - Q_.reserve( nMolAtoms_ ); - for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - Q_.push_back( setup.Top()[o_idx+IDX].Charge() ); - q_sum += Q_.back(); - //mprintf("DEBUG: Q= %20.10E q_sum= %20.10E\n", setup.Top()[o_idx+IDX].Charge(), q_sum); - } - // Sanity checks. - // NOTE: We know indices 1 and 2 are hydrogens (with 0 being oxygen); this is checked above. - if (NotEqual(Q_[1], Q_[2])) - mprintf("Warning: Charges on water hydrogens do not match (%g, %g).\n", Q_[1], Q_[2]); - if (fabs( q_sum ) > 0.0) - mprintf("Warning: Charges on water do not sum to 0 (%g)\n", q_sum); - //mprintf("DEBUG: Water charges: O=%g H1=%g H2=%g\n", q_O_, q_H1_, q_H2_); - } else { - for (unsigned int IDX = 0; IDX < nMolAtoms_; IDX++) { - double q_atom = setup.Top()[o_idx+IDX].Charge(); - if (NotEqual(Q_[IDX], q_atom)) { - mprintf("Warning: Charge on water '%s' (%g) does not match first water (%g).\n", - setup.Top().TruncResAtomName( o_idx+IDX ).c_str(), q_atom, Q_[IDX]); - } - } } - isFirstSolvent = false; + #endif } else { // This is a non-solvent molecule. Save atom indices. for (Unit::const_iterator seg = mol->MolUnit().segBegin(); @@ -577,7 +533,6 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { { for (int u_idx = seg->Begin(); u_idx != seg->End(); ++u_idx) { atomIsSolute_[u_idx] = true; // the identity of the atom is solute - NsoluteAtoms++; U_idxs_.push_back( u_idx ); // store the solute atom index for locating voxel index #ifdef CUDA this->molecule_.push_back( setup.Top()[ u_idx ].MolNum() ); @@ -590,8 +545,9 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } } NSOLVENT_ = O_idxs_.size(); + int NsolventAtoms = NSOLVENT_ * nMolAtoms_; mprintf("\t%zu solvent molecules, %u solvent atoms, %u solute atoms (%zu total).\n", - O_idxs_.size(), NsolventAtoms, NsoluteAtoms, setup.Top().Natom()); + NSOLVENT_, NsolventAtoms, U_idxs_.size(), setup.Top().Natom()); if (doOrder_ && NSOLVENT_ < 5) { mprintf("Warning: Less than 5 solvent molecules. Cannot perform order calculation.\n"); doOrder_ = false; @@ -647,6 +603,53 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { return Action::OK; } +int Action_GIST::setSolventProperties(const Molecule& mol, const Topology& top) +{ + int o_idx = mol.MolUnit().Front(); + nMolAtoms_ = mol.NumAtoms(); + mprintf("\tEach solvent molecule has %u atoms\n", nMolAtoms_); + if (top[o_idx].Element() != Atom::OXYGEN || + top[o_idx+1].Element() != Atom::HYDROGEN || + top[o_idx+2].Element() != Atom::HYDROGEN) + { + mprintf("First solvent molecule '%s' is not water.\n", + top.TruncResNameNum( top[o_idx].ResNum() ).c_str()); + } + #ifdef CUDA + this->headAtomType_ = top[o_idx].TypeIndex(); + #endif + double q_sum = 0.0; + Q_.reserve( nMolAtoms_ ); + for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { + Q_.push_back( top[o_idx+IDX].Charge() ); + q_sum += Q_.back(); + } + // Sanity checks. + if (fabs( q_sum ) > 0.0) { + mprintf("Warning: Charges on solvent do not sum to 0 (%g)\n", q_sum); + } + return 0; +} + +int Action_GIST::checkSolventProperties(const Molecule& mol, const Topology& top) const +{ + int o_idx = mol.MolUnit().Front(); + if (mol.NumAtoms() != nMolAtoms_) { + mprinterr("Error: All solvent molecules must have same # atoms.\n" + "Error: A Molecule has %u atoms, expected %u.\n", + mol.NumAtoms(), nMolAtoms_); + return 1; + } + for (unsigned int IDX = 0; IDX < nMolAtoms_; IDX++) { + double q_atom = top[o_idx+IDX].Charge(); + if (NotEqual(Q_[IDX], q_atom)) { + mprintf("Warning: Charge on water '%s' (%g) does not match first water (%g).\n", + top.TruncResAtomName( o_idx+IDX ).c_str(), q_atom, Q_[IDX]); + } + } + return 0; +} + const Vec3 Action_GIST::x_lab_ = Vec3(1.0, 0.0, 0.0); const Vec3 Action_GIST::y_lab_ = Vec3(0.0, 1.0, 0.0); const Vec3 Action_GIST::z_lab_ = Vec3(0.0, 0.0, 1.0); diff --git a/src/Action_GIST.h b/src/Action_GIST.h index a259ffb89a..cac8a21e2d 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -46,6 +46,8 @@ class Action_GIST : public Action { void CalcAvgVoxelEnergy(double, DataSet_GridFlt&, DataSet_GridFlt&, Farray&, Farray&, DataSet_GridDbl&, DataSet_GridFlt&, Farray&); DataSet_3D* AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename); + int setSolventProperties(const Molecule& mol, const Topology& top); + int checkSolventProperties(const Molecule& mol, const Topology& top) const; int debug_; ///< Action debug level int numthreads_; ///< Number of OpenMP threads @@ -62,7 +64,7 @@ class Action_GIST : public Action { unsigned int numberAtoms_; int numberAtomTypes_; int headAtomType_; - bool *solvent_; // TODO just use atomIsSolute_ array + bool *solvent_; // This is needed additionally to atomIsSolute_ because we need a bool pointer to copy to the GPU. // Arrays on GPU int *NBindex_c_; From 97e7ad6c63d985b18ace3b2ca88f379e44375824 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 3 Mar 2022 16:32:27 +0100 Subject: [PATCH 05/37] Unfinished implementation of GIST with non-water solvents. * Removes checks for water is a solvent, but there is still a warning, and it is checked that all solvents are the same molecule. * Molecules are currently binned by their center of mass (COM), but it is planned to add a "com" or "nocom" option to let the user choose. * The user can choose 3 atoms that form a rigid subunit of the molecule for the quaternion construction * There are some further refactorings: datasets are not cast to DataSet_GridFlt or ...Dbl, instead the polymorphic DataSet_3D is kept. I changed this after debugging for a while because I had accidently changed a dataset from double to float. The polymorphic option is more robust, but the downside is that DataSet_3D.operator[] is not writable, so we need to use the SetGrid method. Currenty unfinished * density output (g_... columns) for non-water solvents!!! * order calculation (not planned for non-water solvents) * neighbor calculation (not sure if I will implement this, it probably conflicts with the "com" option --- src/Action_GIST.cpp | 258 +++++++++++++++++++++----------------------- src/Action_GIST.h | 13 ++- 2 files changed, 131 insertions(+), 140 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 17e8727d6b..d397a28084 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -15,6 +15,9 @@ #endif // TO-DO: In Cuda kernel: atoms in the same mol might have the same atom_type. This would mess with the neighbor calc. +// Crashes with zero solvent molecules +// TO-DO: Consistent neighbor calculation with CUDA/PME/CPU +// TO-DO: density output for non-water solvents const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 @@ -251,31 +254,37 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprinterr("Error: grid dimensions must be >0, but are %d %d %d.\n", griddim_[0], griddim_[1], griddim_[2]); return Action::ERR; } - /*ArgList indArgs = actionArgs.GetNstringKey("rigidatomindices", 3); + ArgList indArgs = actionArgs.GetNstringKey("rigidatomindices", 3); if ( !indArgs.empty() ) { rigidAtomIndices_[0] = 0; rigidAtomIndices_[1] = 1; rigidAtomIndices_[2] = 2; - }*/ + } else { + rigidAtomIndices_[0] = indArgs.getNextInteger(-1); + rigidAtomIndices_[1] = indArgs.getNextInteger(-1); + rigidAtomIndices_[2] = indArgs.getNextInteger(-1); + } + std::string soluteMask = actionArgs.GetStringKey("solute", ""); + isSolute_.SetMaskString(soluteMask); // Data set name std::string dsname = actionArgs.GetStringKey("name"); if (dsname.empty()) dsname = init.DSL().GenerateDefaultName("GIST"); // Set up DataSets. - gO_ = AddDatasetAndFile(init, dsname, "gO", prefix_ + "-gO" + ext); - gH_ = AddDatasetAndFile(init, dsname, "gH", prefix_ + "-gH" + ext); - Esw_ = AddDatasetAndFile(init, dsname, "Esw", prefix_ + "-Esw-dens" + ext); - Eww_ = AddDatasetAndFile(init, dsname, "Eww", prefix_ + "-Eww-dens" + ext); - dTStrans_ = AddDatasetAndFile(init, dsname, "dTStrans", prefix_ + "-dTStrans-dens" + ext); - dTSorient_ = AddDatasetAndFile(init, dsname, "dTSorient", prefix_ + "-dTSorient-dens" + ext); - dTSsix_ = AddDatasetAndFile(init, dsname, "dTSsix", prefix_ + "-dTSsix-dens" + ext); - neighbor_norm_ = AddDatasetAndFile(init, dsname, "neighbor", prefix_ + "-neighbor-norm" + ext); - dipole_ = AddDatasetAndFile(init, dsname, "dipole", prefix_ + "-dipole-dens" + ext); - order_norm_ = AddDatasetAndFile(init, dsname, "order", prefix_ + "-order-norm" + ext); - dipolex_ = AddDatasetAndFile(init, dsname, "dipolex", prefix_ + "-dipolex-dens" + ext); - dipoley_ = AddDatasetAndFile(init, dsname, "dipoley", prefix_ + "-dipoley-dens" + ext); - dipolez_ = AddDatasetAndFile(init, dsname, "dipolez", prefix_ + "-dipolez-dens" + ext); + gO_ = AddDatasetAndFile(init, dsname, "gO", prefix_ + "-gO" + ext, DataSet::GRID_FLT); + gH_ = AddDatasetAndFile(init, dsname, "gH", prefix_ + "-gH" + ext, DataSet::GRID_FLT); + Esw_ = AddDatasetAndFile(init, dsname, "Esw", prefix_ + "-Esw-dens" + ext, DataSet::GRID_FLT); + Eww_ = AddDatasetAndFile(init, dsname, "Eww", prefix_ + "-Eww-dens" + ext, DataSet::GRID_FLT); + dTStrans_ = AddDatasetAndFile(init, dsname, "dTStrans", prefix_ + "-dTStrans-dens" + ext, DataSet::GRID_FLT); + dTSorient_ = AddDatasetAndFile(init, dsname, "dTSorient", prefix_ + "-dTSorient-dens" + ext, DataSet::GRID_FLT); + dTSsix_ = AddDatasetAndFile(init, dsname, "dTSsix", prefix_ + "-dTSsix-dens" + ext, DataSet::GRID_FLT); + neighbor_norm_ = AddDatasetAndFile(init, dsname, "neighbor", prefix_ + "-neighbor-norm" + ext, DataSet::GRID_FLT); + dipole_ = AddDatasetAndFile(init, dsname, "dipole", prefix_ + "-dipole-dens" + ext, DataSet::GRID_FLT); + order_norm_ = AddDatasetAndFile(init, dsname, "order", prefix_ + "-order-norm" + ext, DataSet::GRID_DBL); + dipolex_ = AddDatasetAndFile(init, dsname, "dipolex", prefix_ + "-dipolex-dens" + ext, DataSet::GRID_DBL); + dipoley_ = AddDatasetAndFile(init, dsname, "dipoley", prefix_ + "-dipoley-dens" + ext, DataSet::GRID_DBL); + dipolez_ = AddDatasetAndFile(init, dsname, "dipolez", prefix_ + "-dipolez-dens" + ext, DataSet::GRID_DBL); if (gO_==0 || gH_==0 || Esw_==0 || Eww_==0 || dTStrans_==0 || dTSorient_==0 || dTSsix_==0 || neighbor_norm_==0 || dipole_==0 || order_norm_==0 || @@ -283,8 +292,8 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::ERR; if (usePme_) { - PME_ = AddDatasetAndFile(init, dsname, "PME", prefix_ + "-Water-Etot-pme-dens" + ext); - U_PME_ = AddDatasetAndFile(init, dsname, "U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext); + PME_ = AddDatasetAndFile(init, dsname, "PME", prefix_ + "-Water-Etot-pme-dens" + ext, DataSet::GRID_FLT); + U_PME_ = AddDatasetAndFile(init, dsname, "U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext, DataSet::GRID_FLT); if (PME_ == 0 || U_PME_ == 0) return Action::ERR; } @@ -434,10 +443,10 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::OK; } -DataSet_3D* Action_GIST::AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename) +DataSet_3D* Action_GIST::AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename, DataSet::DataType dtype) { DataFile* file = init.DFL().AddDataFile( filename ); - DataSet_3D* dataset = static_cast(init.DSL().AddSet(DataSet::GRID_FLT, MetaData(dsname, name))); + DataSet_3D* dataset = static_cast(init.DSL().AddSet(dtype, MetaData(dsname, name))); if (dataset == 0 && file == 0) { return 0; } @@ -483,13 +492,6 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { # endif } - // Get molecule number for each solvent molecule - //mol_nums_.clear(); - O_idxs_.clear(); - atom_voxel_.clear(); - atomIsSolute_.clear(); - atomIsSolventO_.clear(); - U_idxs_.clear(); // NOTE: these are just guesses O_idxs_.reserve( setup.Top().Nsolvent() ); // atom_voxel_ and atomIsSolute will be indexed by atom # @@ -497,13 +499,15 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { atomIsSolute_.assign(setup.Top().Natom(), false); atomIsSolventO_.assign(setup.Top().Natom(), false); U_idxs_.reserve(setup.Top().Natom()-setup.Top().Nsolvent()*nMolAtoms_); + + setSoluteSolvent(setup.Top()); + bool isFirstSolvent = true; for (Topology::mol_iterator mol = setup.Top().MolStart(); mol != setup.Top().MolEnd(); ++mol) { - if (mol->IsSolvent()) { - // NOTE: We assume the oxygen is the first atom! - int o_idx = mol->MolUnit().Front(); + int o_idx = mol->MolUnit().Front(); + if (!isSolute_.AtomInCharMask(o_idx)) { int error; if (isFirstSolvent) { error = setSolventProperties(*mol, setup.Top()); @@ -518,32 +522,15 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } O_idxs_.push_back( o_idx ); atomIsSolventO_[o_idx] = true; - #ifdef CUDA - for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - this->molecule_.push_back( setup.Top()[o_idx + IDX ].MolNum() ); - this->charges_.push_back( setup.Top()[o_idx + IDX ].Charge() ); - this->atomTypes_.push_back( setup.Top()[o_idx + IDX ].TypeIndex() ); - this->solvent_[ o_idx + IDX ] = true; - } - #endif - } else { - // This is a non-solvent molecule. Save atom indices. - for (Unit::const_iterator seg = mol->MolUnit().segBegin(); - seg != mol->MolUnit().segEnd(); ++seg) - { - for (int u_idx = seg->Begin(); u_idx != seg->End(); ++u_idx) { - atomIsSolute_[u_idx] = true; // the identity of the atom is solute - U_idxs_.push_back( u_idx ); // store the solute atom index for locating voxel index - #ifdef CUDA - this->molecule_.push_back( setup.Top()[ u_idx ].MolNum() ); - this->charges_.push_back( setup.Top()[ u_idx ].Charge() ); - this->atomTypes_.push_back( setup.Top()[ u_idx ].TypeIndex() ); - this->solvent_[ u_idx ] = false; - #endif - } - } } } + #ifdef CUDA + for (int i = 0; i != setup.Top().Natom(); ++i) { + this->molecule_.push_back( setup.Top()[i].MolNum() ); + this->charges_.push_back( setup.Top()[i].Charge() ); + this->atomTypes_.push_back( setup.Top()[i].TypeIndex() ); + } + #endif NSOLVENT_ = O_idxs_.size(); int NsolventAtoms = NSOLVENT_ * nMolAtoms_; mprintf("\t%zu solvent molecules, %u solvent atoms, %u solute atoms (%zu total).\n", @@ -650,6 +637,30 @@ int Action_GIST::checkSolventProperties(const Molecule& mol, const Topology& top return 0; } +void Action_GIST::setSoluteSolvent(const Topology& top) +{ + bool useMask = (isSolute_.MaskExpression().length() > 0); + top.SetupCharMask(isSolute_); + if (!useMask) { + for (Topology::mol_iterator mol=top.MolStart(); mol!=top.MolEnd(); ++mol) { + bool solute = !mol->IsSolvent(); + for (int atom=mol->MolUnit().Front(); atom<=mol->MolUnit().Back(); ++atom) { + isSolute_.SelectAtom(atom, solute); + } + } + } + for (int i = 0; i != top.Natom(); ++i) { + atomIsSolute_[i] = isSolute_.AtomInCharMask(i); + if (isSolute_.AtomInCharMask(i)) { + U_idxs_.push_back(i); + } + #ifdef CUDA + this->solvent_[i] = !isSolute_.AtomInCharMask(i); + #endif + } + +} + const Vec3 Action_GIST::x_lab_ = Vec3(1.0, 0.0, 0.0); const Vec3 Action_GIST::y_lab_ = Vec3(0.0, 1.0, 0.0); const Vec3 Action_GIST::z_lab_ = Vec3(0.0, 0.0, 1.0); @@ -1033,11 +1044,8 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { int oidx = O_idxs_[sidx]; for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) atom_voxel_[oidx+IDX] = OFF_GRID_; - const double* O_XYZ = frm.Frm().XYZ( oidx ); - // Get vector of water oxygen to grid origin. - Vec3 W_G( O_XYZ[0] - Origin[0], - O_XYZ[1] - Origin[1], - O_XYZ[2] - Origin[2] ); + Vec3 com = frm.Frm().VCenterOfMass(oidx, oidx+nMolAtoms_); + Vec3 W_G = com - Origin; gist_grid_.Stop(); // Check if water oxygen is no more then 1.5 Ang from grid // NOTE: using <= to be consistent with original code @@ -1045,15 +1053,16 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { W_G[1] <= G_max_[1] && W_G[1] >= -1.5 && W_G[2] <= G_max_[2] && W_G[2] >= -1.5 ) { - const double* H1_XYZ = frm.Frm().XYZ( oidx + 1 ); - const double* H2_XYZ = frm.Frm().XYZ( oidx + 2 ); + const double* O_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[0] ); + const double* H1_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[1] ); + const double* H2_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[2] ); // Try to bin the oxygen - if ( gO_->Bin().Calc( O_XYZ[0], O_XYZ[1], O_XYZ[2], bin_i, bin_j, bin_k ) ) + if ( gO_->Bin().Calc( com[0], com[1], com[2], bin_i, bin_j, bin_k ) ) { // Oxygen is inside the grid. Record the voxel. // NOTE hydrogens/EP always assigned to same voxel for energy purposes. int voxel = (int)gO_->CalcIndex(bin_i, bin_j, bin_k); - const double* wXYZ = O_XYZ; + const double* wXYZ = frm.Frm().XYZ( oidx ); for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { atom_voxel_[oidx+IDX] = voxel; //OnGrid_idxs_[N_ON_GRID_+IDX] = oidx + IDX; @@ -1070,9 +1079,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { // ----- EULER --------------------------- gist_euler_.Start(); // Record XYZ coords of water atoms (nonEP) in voxel TODO need EP? - voxel_xyz_[voxel].push_back( O_XYZ[0] ); - voxel_xyz_[voxel].push_back( O_XYZ[1] ); - voxel_xyz_[voxel].push_back( O_XYZ[2] ); + voxel_xyz_[voxel].push_back( com[0] ); + voxel_xyz_[voxel].push_back( com[1] ); + voxel_xyz_[voxel].push_back( com[2] ); // Get O-HX vectors Vec3 H1_wat( H1_XYZ[0]-O_XYZ[0], H1_XYZ[1]-O_XYZ[1], H1_XYZ[2]-O_XYZ[2] ); Vec3 H2_wat( H2_XYZ[0]-O_XYZ[0], H2_XYZ[1]-O_XYZ[1], H2_XYZ[2]-O_XYZ[2] ); @@ -1268,21 +1277,19 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { // Action_GIST::SumEVV() void Action_GIST::SumEVV() { - if (E_VV_VDW_.size() > 1) { + for (unsigned int thread = 0; thread < E_VV_VDW_.size(); thread++) { for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { - for (unsigned int thread = 1; thread < E_VV_VDW_.size(); thread++) { - E_UV_VDW_[0][gr_pt] += E_UV_VDW_[thread][gr_pt]; - E_UV_Elec_[0][gr_pt] += E_UV_Elec_[thread][gr_pt]; - E_VV_VDW_[0][gr_pt] += E_VV_VDW_[thread][gr_pt]; - E_VV_Elec_[0][gr_pt] += E_VV_Elec_[thread][gr_pt]; - neighbor_[0][gr_pt] += neighbor_[thread][gr_pt]; + Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); + Eww_->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); + if (thread > 0) { + neighbor_[0][gr_pt] += neighbor_[thread][gr_pt]; } } } } /** Calculate average voxel energy for PME grids. */ -void Action_GIST::CalcAvgVoxelEnergy_PME(double Vvox, DataSet_GridFlt& PME_dens, DataSet_GridFlt& U_PME_dens, Farray& PME_norm) +void Action_GIST::CalcAvgVoxelEnergy_PME(double Vvox, DataSet_3D& PME_dens, DataSet_3D& U_PME_dens, Farray& PME_norm) const { double PME_tot =0.0; @@ -1295,22 +1302,22 @@ const int nw_total = N_waters_[gr_pt]; if (nw_total >=1) { - PME_dens[gr_pt] = E_pme_[gr_pt] / (NFRAME_ * Vvox); + PME_dens.SetGrid(gr_pt, E_pme_[gr_pt] / (NFRAME_ * Vvox)); PME_norm[gr_pt] = E_pme_[gr_pt] / nw_total; PME_tot += PME_dens[gr_pt]; }else{ - PME_dens[gr_pt]=0; + PME_dens.SetGrid(gr_pt, 0); PME_norm[gr_pt]=0; } int ns_total = N_solute_atoms_[gr_pt]; if (ns_total >=1) { - U_PME_dens[gr_pt] = U_E_pme_[gr_pt] / (NFRAME_ * Vvox); + U_PME_dens.SetGrid(gr_pt, U_E_pme_[gr_pt] / (NFRAME_ * Vvox)); U_PME_tot += U_PME_dens[gr_pt]; }else{ - U_PME_dens[gr_pt]=0; + U_PME_dens.SetGrid(gr_pt, 0); } } PME_tot *=Vvox; @@ -1324,17 +1331,11 @@ const } /** Calculate average voxel energy for GIST grids. */ -void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_GridFlt& Eww_dens, DataSet_GridFlt& Esw_dens, +void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_3D& Esw_dens, Farray& Eww_norm, Farray& Esw_norm, - DataSet_GridDbl& qtet, - DataSet_GridFlt& neighbor_norm, Farray& neighbor_dens) + DataSet_3D& qtet, + DataSet_3D& neighbor_norm, Farray& neighbor_dens) { - #ifndef CUDA - Darray const& E_UV_VDW = E_UV_VDW_[0]; - Darray const& E_UV_Elec = E_UV_Elec_[0]; - Darray const& E_VV_VDW = E_VV_VDW_[0]; - Darray const& E_VV_Elec = E_VV_Elec_[0]; - #endif Farray const& Neighbor = neighbor_[0]; #ifndef CUDA // Sum values from other threads if necessary @@ -1351,33 +1352,22 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_GridFlt& Eww_dens, Dat //mprintf("DEBUG1: VV vdw=%f elec=%f\n", E_VV_VDW_[gr_pt], E_VV_Elec_[gr_pt]); int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. if (nw_total > 0) { - #ifndef CUDA - Esw_dens[gr_pt] = (E_UV_VDW[gr_pt] + E_UV_Elec[gr_pt]) / (NFRAME_ * Vvox); - Esw_norm[gr_pt] = (E_UV_VDW[gr_pt] + E_UV_Elec[gr_pt]) / nw_total; - Eww_dens[gr_pt] = (E_VV_VDW[gr_pt] + E_VV_Elec[gr_pt]) / (2 * NFRAME_ * Vvox); - Eww_norm[gr_pt] = (E_VV_VDW[gr_pt] + E_VV_Elec[gr_pt]) / (2 * nw_total); - #else - double esw = this->Esw_->operator[](gr_pt); - double eww = this->Eww_->operator[](gr_pt); - Esw_dens[gr_pt] = esw / (this->NFRAME_ * Vvox); - Esw_norm[gr_pt] = esw / nw_total; - Eww_dens[gr_pt] = eww / (this->NFRAME_ * Vvox); - Eww_norm[gr_pt] = eww / nw_total; - #endif + Esw_dens.SetGrid(gr_pt, Esw_dens[gr_pt] / (NFRAME_ * Vvox)); + Esw_norm[gr_pt] = Esw_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; + Eww_->SetGrid(gr_pt, Eww_dens[gr_pt] / (NFRAME_ * Vvox)); + Eww_norm[gr_pt] = Eww_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; Eswtot += Esw_dens[gr_pt]; Ewwtot += Eww_dens[gr_pt]; } else { - Esw_dens[gr_pt]=0; Esw_norm[gr_pt]=0; Eww_norm[gr_pt]=0; - Eww_dens[gr_pt]=0; } // Compute the average number of water neighbor and average order parameter. if (nw_total > 0) { - qtet[gr_pt] /= nw_total; + qtet.SetGrid(gr_pt, qtet[gr_pt] / nw_total); //mprintf("DEBUG1: neighbor= %8.1f nw_total= %8i\n", neighbor[gr_pt], nw_total); - neighbor_norm[gr_pt] = (double)Neighbor[gr_pt] / nw_total; + neighbor_norm.SetGrid(gr_pt, (double)Neighbor[gr_pt] / nw_total); } neighbor_dens[gr_pt] = (double)Neighbor[gr_pt] / (NFRAME_ * Vvox); } // END loop over all grid points (voxels) @@ -1397,7 +1387,7 @@ void Action_GIST::Print() { // The variables are kept outside, so that they are declared for later use. // Calculate orientational entropy - DataSet_GridFlt& dTSorient_dens = static_cast( *dTSorient_ ); + DataSet_3D& dTSorient_dens = *dTSorient_; Farray dTSorient_norm( MAX_GRID_PT_, 0.0 ); double dTSorienttot = 0; int nwtt = 0; @@ -1408,7 +1398,7 @@ void Action_GIST::Print() { ProgressBar oe_progress( MAX_GRID_PT_ ); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { oe_progress.Update( gr_pt ); - dTSorient_dens[gr_pt] = 0; + dTSorient_dens.SetGrid(gr_pt, 0); dTSorient_norm[gr_pt] = 0; int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. nwtt += nw_total; @@ -1450,7 +1440,7 @@ void Action_GIST::Print() { dTSorient_norm[gr_pt] = Constants::GASK_KCAL * temperature_ * ((dTSorient_norm[gr_pt]/nw_total) + Constants::EULER_MASC); double dtso_norm_nw = (double)dTSorient_norm[gr_pt] * (double)nw_total; - dTSorient_dens[gr_pt] = (dtso_norm_nw / (NFRAME_ * Vvox)); + dTSorient_dens.SetGrid(gr_pt, (dtso_norm_nw / (NFRAME_ * Vvox))); dTSorienttot += dTSorient_dens[gr_pt]; //mprintf("DEBUG1: %f\n", dTSorienttot); } @@ -1469,10 +1459,10 @@ void Action_GIST::Print() { int nx = griddim_[0]; int ny = griddim_[1]; int nz = griddim_[2]; - DataSet_GridFlt& gO = static_cast( *gO_ ); - DataSet_GridFlt& gH = static_cast( *gH_ ); - DataSet_GridFlt& dTStrans = static_cast( *dTStrans_ ); - DataSet_GridFlt& dTSsix = static_cast( *dTSsix_ ); + DataSet_3D& gO = *gO_; + DataSet_3D& gH = *gH_; + DataSet_3D& dTStrans = *dTStrans_; + DataSet_3D& dTSsix = *dTSsix_; Farray dTStrans_norm( MAX_GRID_PT_, 0.0 ); Farray dTSsix_norm( MAX_GRID_PT_, 0.0 ); Vec3 grid_origin( @@ -1490,8 +1480,8 @@ void Action_GIST::Print() { for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { te_progress.Update( gr_pt ); double W_dens = 1.0 * N_waters_[gr_pt] / (NFRAME_*Vvox); - gO[gr_pt] = W_dens / BULK_DENS_; - gH[gr_pt] = 1.0 * N_hydrogens_[gr_pt] / (NFRAME_*Vvox*2*BULK_DENS_); + gO.SetGrid(gr_pt, W_dens / BULK_DENS_); + gH.SetGrid(gr_pt, 1.0 * N_hydrogens_[gr_pt] / (NFRAME_*Vvox*2*BULK_DENS_)); if (! this->skipS_) { int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. int ix = gr_pt / (ny * nz); @@ -1542,9 +1532,9 @@ void Action_GIST::Print() { Constants::EULER_MASC ); } double dtst_norm_nw = (double)dTStrans_norm[gr_pt] * (double)nw_total; - dTStrans[gr_pt] = (dtst_norm_nw / (NFRAME_*Vvox)); + dTStrans.SetGrid(gr_pt, (dtst_norm_nw / (NFRAME_*Vvox))); double dtss_norm_nw = (double)dTSsix_norm[gr_pt] * (double)nw_total; - dTSsix[gr_pt] = (dtss_norm_nw / (NFRAME_*Vvox)); + dTSsix.SetGrid(gr_pt, (dtss_norm_nw / (NFRAME_*Vvox))); dTStranstot += dTStrans[gr_pt]; } } @@ -1568,12 +1558,12 @@ void Action_GIST::Print() { } // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. - DataSet_GridFlt& PME_dens = static_cast( *PME_); - DataSet_GridFlt& U_PME_dens = static_cast( *U_PME_); - DataSet_GridFlt& Esw_dens = static_cast( *Esw_ ); - DataSet_GridFlt& Eww_dens = static_cast( *Eww_ ); - DataSet_GridFlt& neighbor_norm = static_cast( *neighbor_norm_ ); - DataSet_GridDbl& qtet = static_cast( *order_norm_ ); + DataSet_3D& PME_dens = *PME_; + DataSet_3D& U_PME_dens = *U_PME_; + DataSet_3D& Esw_dens = *Esw_; + DataSet_3D& Eww_dens = *Eww_; + DataSet_3D& neighbor_norm = *neighbor_norm_; + DataSet_3D& qtet = *order_norm_; Farray Esw_norm( MAX_GRID_PT_, 0.0 ); Farray Eww_norm( MAX_GRID_PT_, 0.0 ); Farray PME_norm( MAX_GRID_PT_,0.0); @@ -1587,18 +1577,18 @@ void Action_GIST::Print() { //} } // Compute average dipole density. - DataSet_GridFlt& pol = static_cast( *dipole_ ); - DataSet_GridDbl& dipolex = static_cast( *dipolex_ ); - DataSet_GridDbl& dipoley = static_cast( *dipoley_ ); - DataSet_GridDbl& dipolez = static_cast( *dipolez_ ); + DataSet_3D& pol = *dipole_; + DataSet_3D& dipolex = *dipolex_; + DataSet_3D& dipoley = *dipoley_; + DataSet_3D& dipolez = *dipolez_; for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { - dipolex[gr_pt] /= (Constants::DEBYE_EA * NFRAME_ * Vvox); - dipoley[gr_pt] /= (Constants::DEBYE_EA * NFRAME_ * Vvox); - dipolez[gr_pt] /= (Constants::DEBYE_EA * NFRAME_ * Vvox); - pol[gr_pt] = sqrt( dipolex[gr_pt]*dipolex[gr_pt] + - dipoley[gr_pt]*dipoley[gr_pt] + - dipolez[gr_pt]*dipolez[gr_pt] ); + dipolex.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + dipoley.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + dipolez.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + pol.SetGrid(gr_pt, sqrt( dipolex[gr_pt]*dipolex[gr_pt] + + dipoley[gr_pt]*dipoley[gr_pt] + + dipolez[gr_pt]*dipolez[gr_pt] )); } // Write the GIST output file. @@ -1810,14 +1800,10 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { for (unsigned int sidx = 0; sidx < NSOLVENT_; sidx++) { int headAtomIndex = O_idxs_[sidx]; - size_t bin_i, bin_j, bin_k; const double *vec = frm.Frm().XYZ(headAtomIndex); - int voxel = -1; - if (this->gO_->Bin().Calc(vec[0], vec[1], vec[2], bin_i, bin_j, bin_k)) { - voxel = this->gO_->CalcIndex(bin_i, bin_j, bin_k); + int voxel = atom_voxel_[headAtomIndex]; + if (voxel != OFF_GRID_) { this->neighbor_.at(0).at(voxel) += result_n.at(headAtomIndex); - // This is not nice, as it assumes that O is set before the two Hydrogens - // might be the case, but is still not nice (in my opinion) for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { this->Esw_->UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); this->Eww_->UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); diff --git a/src/Action_GIST.h b/src/Action_GIST.h index cac8a21e2d..36efedf81d 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -4,6 +4,7 @@ #include "ImageOption.h" #include "Timer.h" #include "EwaldOptions.h" +#include "CharMask.h" #ifdef CUDA #include "cuda_kernels/GistCudaSetup.cuh" #endif @@ -42,12 +43,13 @@ class Action_GIST : public Action { void NonbondEnergy(Frame const&, Topology const&); void Order(Frame const&); void SumEVV(); - void CalcAvgVoxelEnergy_PME(double, DataSet_GridFlt&, DataSet_GridFlt&, Farray&) const; - void CalcAvgVoxelEnergy(double, DataSet_GridFlt&, DataSet_GridFlt&, Farray&, Farray&, - DataSet_GridDbl&, DataSet_GridFlt&, Farray&); - DataSet_3D* AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename); + void CalcAvgVoxelEnergy_PME(double, DataSet_3D&, DataSet_3D&, Farray&) const; + void CalcAvgVoxelEnergy(double, DataSet_3D&, DataSet_3D&, Farray&, Farray&, + DataSet_3D&, DataSet_3D&, Farray&); + DataSet_3D* AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename, DataSet::DataType dtype); int setSolventProperties(const Molecule& mol, const Topology& top); int checkSolventProperties(const Molecule& mol, const Topology& top) const; + void setSoluteSolvent(const Topology& top); int debug_; ///< Action debug level int numthreads_; ///< Number of OpenMP threads @@ -101,6 +103,8 @@ class Action_GIST : public Action { Vec3 gridcntr_; int griddim_[3]; + int rigidAtomIndices_[3]; ///< the 3 atoms that define the orientation of a solvent molecule; + // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* // GIST float grid datasets @@ -124,6 +128,7 @@ class Action_GIST : public Action { // GIST matrix datasets DataSet_MatrixFlt* ww_Eij_; ///< Water-water interaction energy matrix.* + CharMask isSolute_; //Iarray mol_nums_; ///< Absolute molecule number of each solvent molecule.+ //TODO needed? Iarray O_idxs_; ///< Oxygen atom indices for each solvent molecule.+ Iarray OnGrid_idxs_; ///< Indices for each water atom on the grid.* From 2cf17cf4bf935e5ac7e3b325ff8c2e56fdaee6ae Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Mon, 7 Mar 2022 14:08:39 +0100 Subject: [PATCH 06/37] Make GIST datasets dynamic to allow other elements than O and H. * Remove individual dataset pointers from Action_GIST class. * Instead, manage an std::map to call them by their name. For fast access (e.g., within DoAction), the pointer is re-used. * Dynamically add g_H, g_H, g_C etc. datasets for each element in the solvent. * Add a struct SolventInfo (instance name solventInfo_) that tracks the elements in the solvent, and a method "getDensityDatasets" that returns a vector of pointers to the respective density datasets. solventInfo_ is filled by the analyzeSolventElements method during Action Setup. * Add a class DataFilePrinter (private to Action_GIST), that prints whitespace separated values to a CpptrajFile. This replaces the long format string in Action_GIST::Print(). --- src/Action_GIST.cpp | 373 +++++++++++++++++++++++++------------------- src/Action_GIST.h | 76 ++++++--- 2 files changed, 269 insertions(+), 180 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index d397a28084..37515879b0 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -18,6 +18,7 @@ // Crashes with zero solvent molecules // TO-DO: Consistent neighbor calculation with CUDA/PME/CPU // TO-DO: density output for non-water solvents +// TO-DO: max_voxels is actually 2.1*n_voxels. This is a waste of RAM. const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 @@ -43,7 +44,7 @@ Action_GIST::Action_GIST() : gridspacing_(0), gridcntr_(0.0), griddim_(), - gO_(0), + /*gO_(0), gH_(0), Esw_(0), Eww_(0), @@ -57,7 +58,7 @@ Action_GIST::Action_GIST() : dipoley_(0), dipolez_(0), PME_(0), - U_PME_(0), + U_PME_(0),*/ ww_Eij_(0), G_max_(0.0), CurrentParm_(0), @@ -108,6 +109,8 @@ void Action_GIST::Help() const { Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int debugIn) { debug_ = debugIn; + DFL_ = &init.DFL(); + DSL_ = init.DslPtr(); # ifdef MPI if (init.TrajComm().Size() > 1) { mprinterr("Error: 'gist' action does not work with > 1 process (%i processes currently).\n", @@ -116,18 +119,15 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb } # endif gist_init_.Start(); - prefix_ = actionArgs.GetStringKey("prefix"); - if (prefix_.empty()) prefix_.assign("gist"); - std::string ext = actionArgs.GetStringKey("ext"); - if (ext.empty()) ext.assign(".dx"); - std::string gistout = actionArgs.GetStringKey("out"); - if (gistout.empty()) gistout.assign(prefix_ + "-output.dat"); + prefix_ = actionArgs.GetStringKey("prefix", "gist"); + ext_ = actionArgs.GetStringKey("ext", ".dx"); + std::string gistout = actionArgs.GetStringKey("out", prefix_ + "-output.dat"); datafile_ = init.DFL().AddCpptrajFile( gistout, "GIST output" ); if (datafile_ == 0) return Action::ERR; // Info file: if not specified use STDOUT - gistout = actionArgs.GetStringKey("info"); - if (!gistout.empty()) gistout = prefix_ + "-" + gistout; - infofile_ = init.DFL().AddCpptrajFile( gistout, "GIST info", DataFileList::TEXT, true ); + std::string info = actionArgs.GetStringKey("info"); + if (!info.empty()) info = prefix_ + "-" + info; + infofile_ = init.DFL().AddCpptrajFile( info, "GIST info", DataFileList::TEXT, true ); if (infofile_ == 0) return Action::ERR; // Output format keywords @@ -264,45 +264,42 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb rigidAtomIndices_[1] = indArgs.getNextInteger(-1); rigidAtomIndices_[2] = indArgs.getNextInteger(-1); } - std::string soluteMask = actionArgs.GetStringKey("solute", ""); - isSolute_.SetMaskString(soluteMask); + soluteMask_ = actionArgs.GetStringKey("solute", ""); // Data set name - std::string dsname = actionArgs.GetStringKey("name"); - if (dsname.empty()) - dsname = init.DSL().GenerateDefaultName("GIST"); + dsname_ = actionArgs.GetStringKey("name"); + if (dsname_.empty()) + dsname_ = init.DSL().GenerateDefaultName("GIST"); // Set up DataSets. - gO_ = AddDatasetAndFile(init, dsname, "gO", prefix_ + "-gO" + ext, DataSet::GRID_FLT); - gH_ = AddDatasetAndFile(init, dsname, "gH", prefix_ + "-gH" + ext, DataSet::GRID_FLT); - Esw_ = AddDatasetAndFile(init, dsname, "Esw", prefix_ + "-Esw-dens" + ext, DataSet::GRID_FLT); - Eww_ = AddDatasetAndFile(init, dsname, "Eww", prefix_ + "-Eww-dens" + ext, DataSet::GRID_FLT); - dTStrans_ = AddDatasetAndFile(init, dsname, "dTStrans", prefix_ + "-dTStrans-dens" + ext, DataSet::GRID_FLT); - dTSorient_ = AddDatasetAndFile(init, dsname, "dTSorient", prefix_ + "-dTSorient-dens" + ext, DataSet::GRID_FLT); - dTSsix_ = AddDatasetAndFile(init, dsname, "dTSsix", prefix_ + "-dTSsix-dens" + ext, DataSet::GRID_FLT); - neighbor_norm_ = AddDatasetAndFile(init, dsname, "neighbor", prefix_ + "-neighbor-norm" + ext, DataSet::GRID_FLT); - dipole_ = AddDatasetAndFile(init, dsname, "dipole", prefix_ + "-dipole-dens" + ext, DataSet::GRID_FLT); - order_norm_ = AddDatasetAndFile(init, dsname, "order", prefix_ + "-order-norm" + ext, DataSet::GRID_DBL); - dipolex_ = AddDatasetAndFile(init, dsname, "dipolex", prefix_ + "-dipolex-dens" + ext, DataSet::GRID_DBL); - dipoley_ = AddDatasetAndFile(init, dsname, "dipoley", prefix_ + "-dipoley-dens" + ext, DataSet::GRID_DBL); - dipolez_ = AddDatasetAndFile(init, dsname, "dipolez", prefix_ + "-dipolez-dens" + ext, DataSet::GRID_DBL); - - if (gO_==0 || gH_==0 || Esw_==0 || Eww_==0 || dTStrans_==0 || dTSorient_==0 || - dTSsix_==0 || neighbor_norm_==0 || dipole_==0 || order_norm_==0 || - dipolex_==0 || dipoley_==0 || dipolez_==0) - return Action::ERR; + if ( + !AddDatasetAndFile("Esw", prefix_ + "-Esw-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("Eww", prefix_ + "-Eww-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("dTStrans", prefix_ + "-dTStrans-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("dTSorient", prefix_ + "-dTSorient-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("dTSsix", prefix_ + "-dTSsix-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("neighbor", prefix_ + "-neighbor-norm" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("dipole", prefix_ + "-dipole-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("order", prefix_ + "-order-norm" + ext_, DataSet::GRID_DBL) + || !AddDatasetAndFile("dipolex", prefix_ + "-dipolex-dens" + ext_, DataSet::GRID_DBL) + || !AddDatasetAndFile("dipoley", prefix_ + "-dipoley-dens" + ext_, DataSet::GRID_DBL) + || !AddDatasetAndFile("dipolez", prefix_ + "-dipolez-dens" + ext_, DataSet::GRID_DBL) + ) return Action::ERR; + + gridBin_ = &dataSets3D_.at("Eww")->Bin(); if (usePme_) { - PME_ = AddDatasetAndFile(init, dsname, "PME", prefix_ + "-Water-Etot-pme-dens" + ext, DataSet::GRID_FLT); - U_PME_ = AddDatasetAndFile(init, dsname, "U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext, DataSet::GRID_FLT); - if (PME_ == 0 || U_PME_ == 0) return Action::ERR; + if ( + !AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_FLT) + ) return Action::ERR; } if (doEij_) { - ww_Eij_ = (DataSet_MatrixFlt*)init.DSL().AddSet(DataSet::MATRIX_FLT, MetaData(dsname, "Eij")); + ww_Eij_ = (DataSet_MatrixFlt*)init.DSL().AddSet(DataSet::MATRIX_FLT, MetaData(dsname_, "Eij")); if (ww_Eij_ == 0) return Action::ERR; } - MAX_GRID_PT_ = gO_->Size(); + MAX_GRID_PT_ = griddim_[0] * griddim_[1] * griddim_[2]; if (ww_Eij_ != 0) { if (ww_Eij_->AllocateTriangle( MAX_GRID_PT_ )) { @@ -383,10 +380,10 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb //grid_.Setup_O_D( nx, ny, nz, gO_->GridOrigin(), v_spacing ); mprintf(" GIST:\n"); - mprintf("\tOutput prefix= '%s', grid output extension= '%s'\n", prefix_.c_str(), ext.c_str()); + mprintf("\tOutput prefix= '%s', grid output extension= '%s'\n", prefix_.c_str(), ext_.c_str()); mprintf("\tOutput float format string= '%s', output integer format string= '%s'\n", fltFmt_.fmt(), intFmt_.fmt()); mprintf("\tGIST info written to '%s'\n", infofile_->Filename().full()); - mprintf("\tName for data sets: %s\n", dsname.c_str()); + mprintf("\tName for data sets: %s\n", dsname_.c_str()); if (doOrder_) mprintf("\tDoing order calculation.\n"); else @@ -418,9 +415,9 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprintf("\tDistances will not be imaged.\n"); if (imageOpt_.ForceNonOrtho()) mprintf("\tWill use non-orthogonal imaging routines for all cell types.\n"); - gO_->GridInfo(); + dataSets3D_.at("Esw")->GridInfo(); mprintf("\tNumber of voxels: %u, voxel volume: %f Ang^3\n", - MAX_GRID_PT_, gO_->Bin().VoxelVolume()); + MAX_GRID_PT_, gridBin_->VoxelVolume()); mprintf("#Please cite these papers if you use GIST results in a publication:\n" "# Steven Ramsey, Crystal Nguyen, Romelia Salomon-Ferrer, Ross C. Walker, Michael K. Gilson, and Tom Kurtzman. J. Comp. Chem. 37 (21) 2016\n" "# Crystal Nguyen, Michael K. Gilson, and Tom Young, arXiv:1108.4876v1 (2011)\n" @@ -443,16 +440,25 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::OK; } -DataSet_3D* Action_GIST::AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename, DataSet::DataType dtype) +/** + * Adds a dataset to the global DataSetList, and a datafile to the global DataFileList. Stores them in dataSets3D_. + * + * The DataType MUST be a subclass of DataSet_3D (GRID_FLT, GRID_DBL, GRID_...)!!! + * \param name key in dataSets3D_ + * \param filename name of the output file (usuallz ...dx) + * \param dtype DataSet::GRID_DBL or another GRID_ datatype. + */ +DataSet_3D* Action_GIST::AddDatasetAndFile(const std::string& name, const std::string& filename, DataSet::DataType dtype) { - DataFile* file = init.DFL().AddDataFile( filename ); - DataSet_3D* dataset = static_cast(init.DSL().AddSet(dtype, MetaData(dsname, name))); - if (dataset == 0 && file == 0) { + DataFile* file = DFL_->AddDataFile( filename ); + DataSet_3D* dataset = static_cast(DSL_->AddSet(dtype, MetaData(dsname_, name))); + if (dataset == NULL || file == NULL) { return 0; } Vec3 v_spacing( gridspacing_ ); dataset->Allocate_N_C_D(griddim_[0], griddim_[1], griddim_[2], gridcntr_, v_spacing); file->AddDataSet( dataset ); + dataSets3D_[name] = dataset; return dataset; } @@ -507,10 +513,12 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { mol != setup.Top().MolEnd(); ++mol) { int o_idx = mol->MolUnit().Front(); - if (!isSolute_.AtomInCharMask(o_idx)) { + if (!atomIsSolute_[o_idx]) { int error; if (isFirstSolvent) { error = setSolventProperties(*mol, setup.Top()); + analyzeSolventElements(*mol, setup.Top()); + if (!createAtomDensityDatasets()) { mprinterr("Failed to create datasets for atomic densities.\n"); error = 1; } isFirstSolvent = false; } else { error = checkSolventProperties(*mol, setup.Top()); @@ -543,7 +551,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { // Estimate how many solvent molecules can possibly fit onto the grid. // Add some extra voxels as a buffer. double max_voxels = (double)MAX_GRID_PT_ + (1.10 * (double)MAX_GRID_PT_); - double totalVolume = max_voxels * gO_->Bin().VoxelVolume(); + double totalVolume = max_voxels * gridBin_->VoxelVolume(); double max_mols = totalVolume * BULK_DENS_; //mprintf("\tEstimating grid can fit a max of %.0f solvent molecules (w/ 10%% buffer).\n", // max_mols); @@ -582,6 +590,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { try { this->copyToGPU(); } catch (CudaException &e) { + mprinterr("Error: Could not copy memory to GPU!\n"); return Action::ERR; } #endif @@ -637,10 +646,48 @@ int Action_GIST::checkSolventProperties(const Molecule& mol, const Topology& top return 0; } +void Action_GIST::analyzeSolventElements(const Molecule& mol, const Topology& top) +{ + int o_idx = mol.MolUnit().Front(); + for (unsigned int i_mol=0; i_mol 0); + bool useMask = soluteMask_.length() > 0; + CharMask isSolute_(soluteMask_); top.SetupCharMask(isSolute_); + // If the mask is not used, we set the values via mol->IsSolvent. + // Then, we copy the values to atomIsSolute and solvent_; if (!useMask) { for (Topology::mol_iterator mol=top.MolStart(); mol!=top.MolEnd(); ++mol) { bool solute = !mol->IsSolvent(); @@ -956,6 +1003,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) /** GIST order calculation. */ void Action_GIST::Order(Frame const& frameIn) { + DataSet_3D* order_norm = dataSets3D_.at("order"); // Loop over all solvent molecules that are on the grid for (unsigned int gidx = 0; gidx < N_ON_GRID_; gidx += nMolAtoms_) { @@ -1004,11 +1052,22 @@ void Action_GIST::Order(Frame const& frameIn) { sum += (cos + 1.0/3)*(cos + 1.0/3); } } - order_norm_->UpdateVoxel(voxel1, (1.0 - (3.0/8)*sum)); + 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 } +std::vector Action_GIST::getDensityDataSets() +{ + std::vector ret; + ret.reserve(solventInfo_.unique_elements.size()); + for (unsigned int i = 0; i != solventInfo_.unique_elements.size(); ++i) { + const std::string& elem = solventInfo_.unique_elements[i]; + ret.push_back(dataSets3D_.at("g"+elem)); + } + return ret; +} + /** GIST action */ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { gist_action_.Start(); @@ -1018,6 +1077,12 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { OnGrid_idxs_.clear(); OnGrid_XYZ_.clear(); + DataSet_3D* dipolex = dataSets3D_.at("dipolex"); + DataSet_3D* dipoley = dataSets3D_.at("dipoley"); + DataSet_3D* dipolez = dataSets3D_.at("dipolez"); + + std::vector densityDataSets(getDensityDataSets()); + // 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()); @@ -1035,8 +1100,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { # endif // CUDA necessary information - size_t bin_i, bin_j, bin_k; - Vec3 const& Origin = gO_->Bin().GridOrigin(); + Vec3 const& Origin = gridBin_->GridOrigin(); // Loop over each solvent molecule for (unsigned int sidx = 0; sidx < NSOLVENT_; sidx++) { @@ -1057,11 +1121,11 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { const double* H1_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[1] ); const double* H2_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[2] ); // Try to bin the oxygen - if ( gO_->Bin().Calc( com[0], com[1], com[2], bin_i, bin_j, bin_k ) ) + int voxel = calcVoxelIndex(com[0], com[1], com[2]); + if ( voxel != OFF_GRID_ ) { // Oxygen is inside the grid. Record the voxel. // NOTE hydrogens/EP always assigned to same voxel for energy purposes. - int voxel = (int)gO_->CalcIndex(bin_i, bin_j, bin_k); const double* wXYZ = frm.Frm().XYZ( oidx ); for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { atom_voxel_[oidx+IDX] = voxel; @@ -1196,19 +1260,23 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { DPY += XYZ[1] * Q_[IDX]; DPZ += XYZ[2] * Q_[IDX]; } - dipolex_->UpdateVoxel(voxel, DPX); - dipoley_->UpdateVoxel(voxel, DPY); - dipolez_->UpdateVoxel(voxel, DPZ); + dipolex->UpdateVoxel(voxel, DPX); + dipoley->UpdateVoxel(voxel, DPY); + dipolez->UpdateVoxel(voxel, DPZ); gist_dipole_.Stop(); // --------------------------------------- } // Water is at most 1.5A away from grid, so we need to check for H // even if O is outside grid. - if (gO_->Bin().Calc( H1_XYZ[0], H1_XYZ[1], H1_XYZ[2], bin_i, bin_j, bin_k ) ) - N_hydrogens_[ (int)gO_->CalcIndex(bin_i, bin_j, bin_k) ]++; - if (gO_->Bin().Calc( H2_XYZ[0], H2_XYZ[1], H2_XYZ[2], bin_i, bin_j, bin_k ) ) - N_hydrogens_[ (int)gO_->CalcIndex(bin_i, bin_j, bin_k) ]++; + for (unsigned int i = 0; i != nMolAtoms_; ++i) { + const double* xyz = frm.Frm().XYZ(oidx + i); + int vox = calcVoxelIndex(xyz[0], xyz[1], xyz[2]); + if ( vox != OFF_GRID_ ) { + int i_elem = solventInfo_.i_element[i]; + densityDataSets[i_elem]->UpdateVoxel(vox, 1); + } + } } // END water is within 1.5 Ang of grid } // END loop over each solvent molecule @@ -1231,9 +1299,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { U_G[1] <= G_max_[1] && U_G[1] >= -1.5 && U_G[2] <= G_max_[2] && U_G[2] >- -1.5) { - if ( gO_->Bin().Calc(u_XYZ[0],u_XYZ[1],u_XYZ[2],bin_i,bin_j,bin_k)) // used the gO class function to calcaute voxel index + int voxel = calcVoxelIndex(u_XYZ[0], u_XYZ[1], u_XYZ[2]); + if ( voxel != OFF_GRID_ ) { - int voxel = (int)gO_->CalcIndex(bin_i,bin_j,bin_k); atom_voxel_[uidx] = voxel; // asign the voxel index to the solute atom //U_ON_GRID_ +=1; // add +1 to the number of atom on the GIST Grid N_solute_atoms_[voxel] +=1; // add +1 to the solute atom num in this voxel @@ -1275,12 +1343,22 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { return Action::OK; } +int Action_GIST::calcVoxelIndex(double x, double y, double z) { + size_t i, j, k; + if ( gridBin_->Calc(x, y, z, i, j, k) ) { + return int(i)*griddim_[1]*griddim_[2] + int(j)*griddim_[2] + int(k); + } + return OFF_GRID_; +} + // Action_GIST::SumEVV() void Action_GIST::SumEVV() { + DataSet_3D* Esw = dataSets3D_.at("Esw"); + DataSet_3D* Eww = dataSets3D_.at("Eww"); for (unsigned int thread = 0; thread < E_VV_VDW_.size(); thread++) { for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { - Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); - Eww_->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); + Esw->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); + Eww->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); if (thread > 0) { neighbor_[0][gr_pt] += neighbor_[thread][gr_pt]; } @@ -1354,7 +1432,7 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_ if (nw_total > 0) { Esw_dens.SetGrid(gr_pt, Esw_dens[gr_pt] / (NFRAME_ * Vvox)); Esw_norm[gr_pt] = Esw_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; - Eww_->SetGrid(gr_pt, Eww_dens[gr_pt] / (NFRAME_ * Vvox)); + Eww_dens.SetGrid(gr_pt, Eww_dens[gr_pt] / (NFRAME_ * Vvox)); Eww_norm[gr_pt] = Eww_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; Eswtot += Esw_dens[gr_pt]; Ewwtot += Eww_dens[gr_pt]; @@ -1381,13 +1459,13 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_ /** Handle averaging for grids and output from GIST. */ void Action_GIST::Print() { gist_print_.Start(); - double Vvox = gO_->Bin().VoxelVolume(); + double Vvox = gridBin_->VoxelVolume(); mprintf(" GIST OUTPUT:\n"); // The variables are kept outside, so that they are declared for later use. // Calculate orientational entropy - DataSet_3D& dTSorient_dens = *dTSorient_; + DataSet_3D& dTSorient_dens = *dataSets3D_.at("dTSorient"); Farray dTSorient_norm( MAX_GRID_PT_, 0.0 ); double dTSorienttot = 0; int nwtt = 0; @@ -1459,10 +1537,9 @@ void Action_GIST::Print() { int nx = griddim_[0]; int ny = griddim_[1]; int nz = griddim_[2]; - DataSet_3D& gO = *gO_; - DataSet_3D& gH = *gH_; - DataSet_3D& dTStrans = *dTStrans_; - DataSet_3D& dTSsix = *dTSsix_; + std::vector densitySets = getDensityDataSets(); + DataSet_3D& dTStrans = *dataSets3D_.at("dTStrans"); + DataSet_3D& dTSsix = *dataSets3D_.at("dTSsix"); Farray dTStrans_norm( MAX_GRID_PT_, 0.0 ); Farray dTSsix_norm( MAX_GRID_PT_, 0.0 ); Vec3 grid_origin( @@ -1479,9 +1556,9 @@ void Action_GIST::Print() { ProgressBar te_progress( MAX_GRID_PT_ ); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { te_progress.Update( gr_pt ); - double W_dens = 1.0 * N_waters_[gr_pt] / (NFRAME_*Vvox); - gO.SetGrid(gr_pt, W_dens / BULK_DENS_); - gH.SetGrid(gr_pt, 1.0 * N_hydrogens_[gr_pt] / (NFRAME_*Vvox*2*BULK_DENS_)); + for (unsigned int i_ds = 0; i_ds < solventInfo_.unique_elements.size(); ++i_ds) { + densitySets[i_ds]->SetGrid(gr_pt, (*densitySets[i_ds])[gr_pt] / (NFRAME_*Vvox*BULK_DENS_*solventInfo_.element_count[i_ds])); + } if (! this->skipS_) { int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. int ix = gr_pt / (ny * nz); @@ -1558,12 +1635,12 @@ void Action_GIST::Print() { } // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. - DataSet_3D& PME_dens = *PME_; - DataSet_3D& U_PME_dens = *U_PME_; - DataSet_3D& Esw_dens = *Esw_; - DataSet_3D& Eww_dens = *Eww_; - DataSet_3D& neighbor_norm = *neighbor_norm_; - DataSet_3D& qtet = *order_norm_; + DataSet_3D& PME_dens = *dataSets3D_["PME"]; + DataSet_3D& U_PME_dens = *dataSets3D_["U_PME"]; + DataSet_3D& Esw_dens = *dataSets3D_.at("Esw"); + DataSet_3D& Eww_dens = *dataSets3D_.at("Eww"); + DataSet_3D& neighbor_norm = *dataSets3D_.at("neighbor"); + DataSet_3D& qtet = *dataSets3D_.at("order"); Farray Esw_norm( MAX_GRID_PT_, 0.0 ); Farray Eww_norm( MAX_GRID_PT_, 0.0 ); Farray PME_norm( MAX_GRID_PT_,0.0); @@ -1577,110 +1654,84 @@ void Action_GIST::Print() { //} } // Compute average dipole density. - DataSet_3D& pol = *dipole_; - DataSet_3D& dipolex = *dipolex_; - DataSet_3D& dipoley = *dipoley_; - DataSet_3D& dipolez = *dipolez_; + DataSet_3D& pol = *dataSets3D_.at("dipole"); + DataSet_3D& dipolex = *dataSets3D_.at("dipolex"); + DataSet_3D& dipoley = *dataSets3D_.at("dipoley"); + DataSet_3D& dipolez = *dataSets3D_.at("dipolez"); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { dipolex.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - dipoley.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - dipolez.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + dipoley.SetGrid(gr_pt, dipoley[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + dipolez.SetGrid(gr_pt, dipolez[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); pol.SetGrid(gr_pt, sqrt( dipolex[gr_pt]*dipolex[gr_pt] + dipoley[gr_pt]*dipoley[gr_pt] + dipolez[gr_pt]*dipolez[gr_pt] )); } + std::vector densityDataSets(getDensityDataSets()); // Write the GIST output file. // TODO: Make a data file format? if (datafile_ != 0) { mprintf("\tWriting GIST results for each voxel:\n"); - // Create the format strings. - std::string fmtstr = - intFmt_.Fmt() + // grid point - " " + fltFmt_.Fmt() + // grid X - " " + fltFmt_.Fmt() + // grid Y - " " + fltFmt_.Fmt() + // grid Z - " " + intFmt_.Fmt() + // # waters - " " + fltFmt_.Fmt() + // gO - " " + fltFmt_.Fmt() + // gH - " " + fltFmt_.Fmt() + // dTStrans - " " + fltFmt_.Fmt() + // dTStrans_norm - " " + fltFmt_.Fmt() + // dTSorient_dens - " " + fltFmt_.Fmt() + // dTSorient_norm - " " + fltFmt_.Fmt() + // dTSsix - " " + fltFmt_.Fmt() + // dTSsix_norm - " " + fltFmt_.Fmt() + // Esw_dens - " " + fltFmt_.Fmt() + // Esw_norm - " " + fltFmt_.Fmt() + // Eww_dens - " " + fltFmt_.Fmt(); // EWW_norm - if (usePme_) { - fmtstr += - " " + fltFmt_.Fmt() + // PME_dens - + " " + fltFmt_.Fmt(); // PME_norm - } - fmtstr += - " " + fltFmt_.Fmt() + // dipolex - " " + fltFmt_.Fmt() + // dipoley - " " + fltFmt_.Fmt() + // dipolez - " " + fltFmt_.Fmt() + // dipole - " " + fltFmt_.Fmt() + // neighbor_dens - " " + fltFmt_.Fmt() + // neighbor_norm - " " + fltFmt_.Fmt() + // qtet - " \n"; // NEWLINE - if (debug_ > 0) mprintf("DEBUG: Fmt='%s'\n", fmtstr.c_str()); - const char* gistOutputVersion; - if (usePme_) - gistOutputVersion = "v3"; - else - gistOutputVersion = "v2"; + const char* gistOutputVersion = "v4"; // Do the header datafile_->Printf("GIST Output %s " "spacing=%.4f center=%.6f,%.6f,%.6f dims=%i,%i,%i \n" - "voxel xcoord ycoord zcoord population g_O g_H" - " dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol)" - " dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol)" - " dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol)" - " Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol)" - " Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol)", + "voxel xcoord ycoord zcoord population", gistOutputVersion, gridspacing_, gridcntr_[0], gridcntr_[1], gridcntr_[2], griddim_[0], griddim_[1], griddim_[2]); + for (unsigned int i = 0; i < solventInfo_.unique_elements.size(); ++i) { + datafile_->Printf( (std::string(" g_") + solventInfo_.unique_elements[i]).c_str() ); + } + datafile_->Printf(" dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol)" + " dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol)" + " dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol)" + " Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol)" + " Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol)"); if (usePme_) datafile_->Printf(" PME-dens(kcal/mol/A^3) PME-norm(kcal/mol)"); datafile_->Printf(" Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3)" " Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm\n"); // Loop over voxels + DataFilePrinter printer(*datafile_, fltFmt_, intFmt_); ProgressBar O_progress( MAX_GRID_PT_ ); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { O_progress.Update( gr_pt ); size_t i, j, k; - gO_->ReverseIndex( gr_pt, i, j, k ); - Vec3 XYZ = gO_->Bin().Center( i, j, k ); - + Esw_dens.ReverseIndex( gr_pt, i, j, k ); + Vec3 XYZ = Esw_dens.Bin().Center( i, j, k ); + printer.print((int) gr_pt); + printer.print(XYZ[0]); + printer.print(XYZ[1]); + printer.print(XYZ[2]); + printer.print(N_waters_[gr_pt]); + for (unsigned int i = 0; i < solventInfo_.unique_elements.size(); ++i) { + printer.print((*densityDataSets[i])[gr_pt]); + } + printer.print(dTStrans[gr_pt]); + printer.print(dTStrans_norm[gr_pt]); + printer.print(dTSorient_dens[gr_pt]); + printer.print(dTSorient_norm[gr_pt]); + printer.print(dTSsix[gr_pt]); + printer.print(dTSsix_norm[gr_pt]); + printer.print(Esw_dens[gr_pt]); + printer.print(Esw_norm[gr_pt]); + printer.print(Eww_dens[gr_pt]); + printer.print(Eww_norm[gr_pt]); if (usePme_) { - datafile_->Printf(fmtstr.c_str(), - gr_pt, XYZ[0], XYZ[1], XYZ[2], N_waters_[gr_pt], gO[gr_pt], gH[gr_pt], - dTStrans[gr_pt], dTStrans_norm[gr_pt], - dTSorient_dens[gr_pt], dTSorient_norm[gr_pt], - dTSsix[gr_pt], dTSsix_norm[gr_pt], - Esw_dens[gr_pt], Esw_norm[gr_pt], - Eww_dens[gr_pt], Eww_norm[gr_pt], - PME_dens[gr_pt], PME_norm[gr_pt], - dipolex[gr_pt], dipoley[gr_pt], dipolez[gr_pt], - pol[gr_pt], neighbor_dens[gr_pt], neighbor_norm[gr_pt], qtet[gr_pt]); - } else { - datafile_->Printf(fmtstr.c_str(), - gr_pt, XYZ[0], XYZ[1], XYZ[2], N_waters_[gr_pt], gO[gr_pt], gH[gr_pt], - dTStrans[gr_pt], dTStrans_norm[gr_pt], - dTSorient_dens[gr_pt], dTSorient_norm[gr_pt], - dTSsix[gr_pt], dTSsix_norm[gr_pt], - Esw_dens[gr_pt], Esw_norm[gr_pt], - Eww_dens[gr_pt], Eww_norm[gr_pt], - dipolex[gr_pt], dipoley[gr_pt], dipolez[gr_pt], - pol[gr_pt], neighbor_dens[gr_pt], neighbor_norm[gr_pt], qtet[gr_pt]); + printer.print(PME_dens[gr_pt]); + printer.print(PME_norm[gr_pt]); } + printer.print(dipolex[gr_pt]); + printer.print(dipoley[gr_pt]); + printer.print(dipolez[gr_pt]); + printer.print(pol[gr_pt]); + printer.print(neighbor_dens[gr_pt]); + printer.print(neighbor_norm[gr_pt]); + printer.print(qtet[gr_pt]); + printer.newline(); } // END loop over voxels } // END datafile_ not null @@ -1739,6 +1790,9 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { std::vector esw_result(this->numberAtoms_); std::vector > order_indices; this->gist_nonbond_.Start(); + DataSet_3D& order = *dataSets3D_["order"]; + DataSet_3D& Esw = *dataSets3D_["Esw"]; + DataSet_3D& Eww = *dataSets3D_["Eww"]; float *recip = NULL; float *ucell = NULL; @@ -1800,13 +1854,12 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { for (unsigned int sidx = 0; sidx < NSOLVENT_; sidx++) { int headAtomIndex = O_idxs_[sidx]; - const double *vec = frm.Frm().XYZ(headAtomIndex); int voxel = atom_voxel_[headAtomIndex]; if (voxel != OFF_GRID_) { this->neighbor_.at(0).at(voxel) += result_n.at(headAtomIndex); for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - this->Esw_->UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); - this->Eww_->UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); + Esw.UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); + Eww.UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); } // Order calculation if (this->doOrder_) { @@ -1840,7 +1893,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { sum += (cosThet + 1.0/3) * (cosThet + 1.0/3); } } - this->order_norm_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); + order.UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } } diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 36efedf81d..14c0fef91e 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -5,6 +5,8 @@ #include "Timer.h" #include "EwaldOptions.h" #include "CharMask.h" +#include "GridBin.h" +#include #ifdef CUDA #include "cuda_kernels/GistCudaSetup.cuh" #endif @@ -38,6 +40,46 @@ class Action_GIST : public Action { typedef std::vector Xarray; typedef std::vector Darray; + struct SolventInfo + { + std::vector i_element; + std::vector unique_elements; + std::vector element_count; + }; + + /** + * @brief Print whitespace delimited data to a CpptrajFile + */ + class DataFilePrinter + { + public: + DataFilePrinter(CpptrajFile& df, const TextFormat& fltFmt, const TextFormat& intFmt) + : df_(&df), fltFmt_(fltFmt), intFmt_(intFmt), is_new_line_(true) {} + + void print(double d) { maybe_space(); df_->Printf(fltFmt_.Fmt().c_str(), d); } + void print(int i) { maybe_space(); df_->Printf(intFmt_.Fmt().c_str(), i); } + void print(const std::string& s) { maybe_space(); df_->Printf("%s", s.c_str()); } + void print(const char* s) { maybe_space(); df_->Printf("%s", s); } + + void newline() { + df_->Printf("\n"); + is_new_line_ = true; + } + + private: + void maybe_space() { + if (!is_new_line_) { + df_->Printf(" "); + } + is_new_line_ = false; + } + + CpptrajFile* df_; + TextFormat fltFmt_; + TextFormat intFmt_; + bool is_new_line_; + }; + static inline void Ecalc(double, double, double, NonbondType const&, double&, double&); void NonbondEnergy_pme(Frame const&); void NonbondEnergy(Frame const&, Topology const&); @@ -46,13 +88,18 @@ class Action_GIST : public Action { void CalcAvgVoxelEnergy_PME(double, DataSet_3D&, DataSet_3D&, Farray&) const; void CalcAvgVoxelEnergy(double, DataSet_3D&, DataSet_3D&, Farray&, Farray&, DataSet_3D&, DataSet_3D&, Farray&); - DataSet_3D* AddDatasetAndFile(ActionInit& init, const std::string& dsname, const std::string& name, const std::string& filename, DataSet::DataType dtype); + DataSet_3D* AddDatasetAndFile(const std::string& name, const std::string& filename, DataSet::DataType dtype); int setSolventProperties(const Molecule& mol, const Topology& top); int checkSolventProperties(const Molecule& mol, const Topology& top) const; void setSoluteSolvent(const Topology& top); + int calcVoxelIndex(double x, double y, double z); + void analyzeSolventElements(const Molecule& mol, const Topology& top); + bool createAtomDensityDatasets(); + std::vector getDensityDataSets(); int debug_; ///< Action debug level int numthreads_; ///< Number of OpenMP threads + #ifdef CUDA // Additional data for GPU calculation @@ -102,33 +149,21 @@ class Action_GIST : public Action { double gridspacing_; Vec3 gridcntr_; int griddim_[3]; + const GridBin* gridBin_; int rigidAtomIndices_[3]; ///< the 3 atoms that define the orientation of a solvent molecule; // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* - // GIST float grid datasets - DataSet_3D* gO_; ///< Solvent oxygen density - DataSet_3D* gH_; ///< Solvent hydrogen density - DataSet_3D* Esw_; ///< Solute-water energy - DataSet_3D* Eww_; ///< Water-water energy - DataSet_3D* dTStrans_; ///< Solvent translation entropy - DataSet_3D* dTSorient_; ///< Solvent orentational entropy - DataSet_3D* dTSsix_; - DataSet_3D* neighbor_norm_; - DataSet_3D* dipole_; // pol - // GIST double grid datasets - DataSet_3D* order_norm_; // qtet - DataSet_3D* dipolex_; ///< Water dipole (X)* - DataSet_3D* dipoley_; ///< Water dipole (Y)* - DataSet_3D* dipolez_; ///< Water dipole (Z)* - // PME GIST double grid datasets - DataSet_3D* PME_; ///< The PME nonbond interaction( charge-charge + vdw) cal for water - DataSet_3D* U_PME_; ///< The PME nonbond energy for solute atoms + std::map dataSets3D_; + SolventInfo solventInfo_; + DataSetList* DSL_; + DataFileList* DFL_; + std::string dsname_; // GIST matrix datasets DataSet_MatrixFlt* ww_Eij_; ///< Water-water interaction energy matrix.* - CharMask isSolute_; + std::string soluteMask_; //Iarray mol_nums_; ///< Absolute molecule number of each solvent molecule.+ //TODO needed? Iarray O_idxs_; ///< Oxygen atom indices for each solvent molecule.+ Iarray OnGrid_idxs_; ///< Indices for each water atom on the grid.* @@ -184,6 +219,7 @@ class Action_GIST : public Action { CpptrajFile* eijfile_; ///< Eij matrix output CpptrajFile* infofile_; ///< GIST info std::string prefix_; ///< Output file name prefix + std::string ext_; TextFormat fltFmt_; ///< Output file format for floating point values TextFormat intFmt_; ///< Output file format for integer values. Darray Q_; ///< Solvent molecule charges (for dipole calc) From d9a9f4e98325e60512abf1181854b3278eb6f2a5 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 8 Mar 2022 17:55:50 +0100 Subject: [PATCH 07/37] Further GIST updates and refactorings * implement some dataset math that will replace the CalcAvgVoxelEnergy and CalcAvgVoxelEnergy_PME functions * fix a bug when parsing rigidAtomIndices * implement a nocom option to recover the old GIST behavior, and a calcMolCenter method that computes the position of a molecule in the appropriate manner (COM or first "rigid" atom) --- src/Action_GIST.cpp | 292 +++++++++++++++++++++++--------------- src/Action_GIST.h | 16 +++ test/Test_GIST/RunTest.sh | 14 +- 3 files changed, 199 insertions(+), 123 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 37515879b0..b51e3b0c36 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -44,21 +44,6 @@ Action_GIST::Action_GIST() : gridspacing_(0), gridcntr_(0.0), griddim_(), - /*gO_(0), - gH_(0), - Esw_(0), - Eww_(0), - dTStrans_(0), - dTSorient_(0), - dTSsix_(0), - neighbor_norm_(0), - dipole_(0), - order_norm_(0), - dipolex_(0), - dipoley_(0), - dipolez_(0), - PME_(0), - U_PME_(0),*/ ww_Eij_(0), G_max_(0.0), CurrentParm_(0), @@ -81,7 +66,8 @@ Action_GIST::Action_GIST() : doOrder_(false), doEij_(false), skipE_(false), - exactNnVolume_(false) + exactNnVolume_(false), + useCom_(true) {} /** GIST help */ @@ -92,7 +78,7 @@ void Action_GIST::Help() const { "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solute ] [solventmols ]\n" - "\t[rigidatomindices \n" + "\t[rigidatomindices [nocom]\n" "\t[info ]\n"); # ifdef LIBPME mprintf("\t[nopme|pme %s\n\t %s\n\t %s]\n", EwaldOptions::KeywordsCommon1(), EwaldOptions::KeywordsCommon2(), EwaldOptions::KeywordsPME()); @@ -155,6 +141,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb imageOpt_.InitImaging( !(actionArgs.hasKey("noimage")), actionArgs.hasKey("nonortho") ); doOrder_ = actionArgs.hasKey("doorder"); doEij_ = actionArgs.hasKey("doeij"); + useCom_ = !actionArgs.hasKey("nocom"); #ifdef CUDA if (this->doEij_) { mprinterr("Error: 'doeij' cannot be specified when using CUDA.\n"); @@ -255,7 +242,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::ERR; } ArgList indArgs = actionArgs.GetNstringKey("rigidatomindices", 3); - if ( !indArgs.empty() ) { + if ( indArgs.empty() ) { rigidAtomIndices_[0] = 0; rigidAtomIndices_[1] = 1; rigidAtomIndices_[2] = 2; @@ -283,17 +270,12 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb || !AddDatasetAndFile("dipolex", prefix_ + "-dipolex-dens" + ext_, DataSet::GRID_DBL) || !AddDatasetAndFile("dipoley", prefix_ + "-dipoley-dens" + ext_, DataSet::GRID_DBL) || !AddDatasetAndFile("dipolez", prefix_ + "-dipolez-dens" + ext_, DataSet::GRID_DBL) + || !AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_FLT) + || !AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_FLT) ) return Action::ERR; gridBin_ = &dataSets3D_.at("Eww")->Bin(); - if (usePme_) { - if ( - !AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_FLT) - ) return Action::ERR; - } - if (doEij_) { ww_Eij_ = (DataSet_MatrixFlt*)init.DSL().AddSet(DataSet::MATRIX_FLT, MetaData(dsname_, "Eij")); if (ww_Eij_ == 0) return Action::ERR; @@ -500,8 +482,6 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { // NOTE: these are just guesses O_idxs_.reserve( setup.Top().Nsolvent() ); - // atom_voxel_ and atomIsSolute will be indexed by atom # - atom_voxel_.assign( setup.Top().Natom(), OFF_GRID_ ); atomIsSolute_.assign(setup.Top().Natom(), false); atomIsSolventO_.assign(setup.Top().Natom(), false); U_idxs_.reserve(setup.Top().Natom()-setup.Top().Nsolvent()*nMolAtoms_); @@ -692,17 +672,20 @@ void Action_GIST::setSoluteSolvent(const Topology& top) for (Topology::mol_iterator mol=top.MolStart(); mol!=top.MolEnd(); ++mol) { bool solute = !mol->IsSolvent(); for (int atom=mol->MolUnit().Front(); atom<=mol->MolUnit().Back(); ++atom) { - isSolute_.SelectAtom(atom, solute); + atomIsSolute_[atom] = solute; } } + } else { + for (int i = 0; i != top.Natom(); ++i) { + atomIsSolute_[i] = isSolute_.AtomInCharMask(i); + } } for (int i = 0; i != top.Natom(); ++i) { - atomIsSolute_[i] = isSolute_.AtomInCharMask(i); - if (isSolute_.AtomInCharMask(i)) { + if (atomIsSolute_[i]) { U_idxs_.push_back(i); } #ifdef CUDA - this->solvent_[i] = !isSolute_.AtomInCharMask(i); + this->solvent_[i] = !atomIsSolute_[i]; #endif } @@ -1076,6 +1059,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { N_ON_GRID_ = 0; OnGrid_idxs_.clear(); OnGrid_XYZ_.clear(); + atom_voxel_.assign( frm.Frm().Natom(), OFF_GRID_ ); DataSet_3D* dipolex = dataSets3D_.at("dipolex"); DataSet_3D* dipoley = dataSets3D_.at("dipoley"); @@ -1106,10 +1090,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { { gist_grid_.Start(); int oidx = O_idxs_[sidx]; - for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) - atom_voxel_[oidx+IDX] = OFF_GRID_; - Vec3 com = frm.Frm().VCenterOfMass(oidx, oidx+nMolAtoms_); - Vec3 W_G = com - Origin; + Vec3 mol_center = calcMolCenter(frm, oidx, oidx+nMolAtoms_); + // frm.Frm().VCenterOfMass(oidx, oidx+nMolAtoms_); + Vec3 W_G = mol_center - Origin; gist_grid_.Stop(); // Check if water oxygen is no more then 1.5 Ang from grid // NOTE: using <= to be consistent with original code @@ -1121,7 +1104,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { const double* H1_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[1] ); const double* H2_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[2] ); // Try to bin the oxygen - int voxel = calcVoxelIndex(com[0], com[1], com[2]); + int voxel = calcVoxelIndex(mol_center[0], mol_center[1], mol_center[2]); if ( voxel != OFF_GRID_ ) { // Oxygen is inside the grid. Record the voxel. @@ -1143,9 +1126,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { // ----- EULER --------------------------- gist_euler_.Start(); // Record XYZ coords of water atoms (nonEP) in voxel TODO need EP? - voxel_xyz_[voxel].push_back( com[0] ); - voxel_xyz_[voxel].push_back( com[1] ); - voxel_xyz_[voxel].push_back( com[2] ); + voxel_xyz_[voxel].push_back( mol_center[0] ); + voxel_xyz_[voxel].push_back( mol_center[1] ); + voxel_xyz_[voxel].push_back( mol_center[2] ); // Get O-HX vectors Vec3 H1_wat( H1_XYZ[0]-O_XYZ[0], H1_XYZ[1]-O_XYZ[1], H1_XYZ[2]-O_XYZ[2] ); Vec3 H2_wat( H2_XYZ[0]-O_XYZ[0], H2_XYZ[1]-O_XYZ[1], H2_XYZ[2]-O_XYZ[2] ); @@ -1274,7 +1257,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { int vox = calcVoxelIndex(xyz[0], xyz[1], xyz[2]); if ( vox != OFF_GRID_ ) { int i_elem = solventInfo_.i_element[i]; - densityDataSets[i_elem]->UpdateVoxel(vox, 1); + densityDataSets[i_elem]->UpdateVoxel(vox, 1.0); } } } // END water is within 1.5 Ang of grid @@ -1287,7 +1270,6 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { for (unsigned int s = 0; s != U_idxs_.size(); s++) { int uidx = U_idxs_[s]; // the solute atom index - atom_voxel_[uidx] = OFF_GRID_; const double* u_XYZ = frm.Frm().XYZ( uidx ); // get the vector of this solute atom to the grid origin Vec3 U_G( u_XYZ[0] - Origin[0], @@ -1343,6 +1325,15 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { return Action::OK; } +Vec3 Action_GIST::calcMolCenter(const ActionFrame& frm, int begin, int end) const +{ + if (useCom_) { + return frm.Frm().VCenterOfMass(begin, end); + } else { + return Vec3(frm.Frm().XYZ(begin + rigidAtomIndices_[0])); + } +} + int Action_GIST::calcVoxelIndex(double x, double y, double z) { size_t i, j, k; if ( gridBin_->Calc(x, y, z, i, j, k) ) { @@ -1355,23 +1346,89 @@ int Action_GIST::calcVoxelIndex(double x, double y, double z) { void Action_GIST::SumEVV() { DataSet_3D* Esw = dataSets3D_.at("Esw"); DataSet_3D* Eww = dataSets3D_.at("Eww"); + DataSet_3D* neighbor = dataSets3D_.at("neighbor"); for (unsigned int thread = 0; thread < E_VV_VDW_.size(); thread++) { for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { Esw->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); Eww->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); - if (thread > 0) { - neighbor_[0][gr_pt] += neighbor_[thread][gr_pt]; - } + neighbor->UpdateVoxel(gr_pt, neighbor_[thread][gr_pt]); } } } +Action_GIST::Farray Action_GIST::DataSetAsArray(const DataSet_3D& ds) const +{ + Farray ret(ds.Size()); + for (size_t i = 0; i < ds.Size(); ++i) { + ret[i] = ds[i]; + } + return ret; +} + +void Action_GIST::ScaleDataSet(DataSet_3D& ds, double factor) const +{ + for (size_t i = 0; i < ds.Size(); ++i) { + ds.SetGrid(i, ds[i]*factor); + } +} + +void Action_GIST::ScaleFarray(Farray& arr, double factor) const +{ + for (size_t i = 0; i < arr.size(); ++i) { + arr[i] = arr[i] * factor; + } +} + +template +void Action_GIST::NormalizeFarray(Action_GIST::Farray& arr, const ARRAY_TYPE& norm) const +{ + for (size_t i = 0; i < arr.size(); ++i) { + if (norm[i] == 0) { + arr[i] = 0.0; + } else { + arr[i] = arr[i] / norm[i]; + } + } +} + +template +void Action_GIST::NormalizeDataSet(DataSet_3D& ds, const ARRAY_TYPE& norm) const +{ + for (size_t i = 0; i < ds.Size(); ++i) { + if (norm[i] == 0) { + ds.SetGrid(i, 0.0); + } else { + ds.SetGrid(i, ds[i] / norm[i]); + } + } +} + +template +void Action_GIST::CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const +{ + for (size_t i = 0; i < arr.size(); ++i) { + ds.SetGrid(i, arr[i]); + } +} + +double Action_GIST::SumDataSet(const DataSet_3D& ds) const +{ + double total = 0.0; + for (size_t i = 0; i < ds.Size(); ++i) { + total += ds[i]; + } + return total; +} + +double Action_GIST::SumDataSet(const std::string& name) const +{ + return SumDataSet(*dataSets3D_.at(name)); +} + /** Calculate average voxel energy for PME grids. */ void Action_GIST::CalcAvgVoxelEnergy_PME(double Vvox, DataSet_3D& PME_dens, DataSet_3D& U_PME_dens, Farray& PME_norm) const { - double PME_tot =0.0; - double U_PME_tot = 0.0; mprintf("\t Calculating average voxel energies: \n"); ProgressBar E_progress(MAX_GRID_PT_); for ( unsigned int gr_pt =0; gr_pt < MAX_GRID_PT_; gr_pt++) @@ -1382,8 +1439,6 @@ const { PME_dens.SetGrid(gr_pt, E_pme_[gr_pt] / (NFRAME_ * Vvox)); PME_norm[gr_pt] = E_pme_[gr_pt] / nw_total; - PME_tot += PME_dens[gr_pt]; - }else{ PME_dens.SetGrid(gr_pt, 0); PME_norm[gr_pt]=0; @@ -1392,17 +1447,13 @@ const if (ns_total >=1) { U_PME_dens.SetGrid(gr_pt, U_E_pme_[gr_pt] / (NFRAME_ * Vvox)); - U_PME_tot += U_PME_dens[gr_pt]; - }else{ U_PME_dens.SetGrid(gr_pt, 0); } } - PME_tot *=Vvox; - U_PME_tot *=Vvox; - infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", PME_tot); - infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n",U_PME_tot); + infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(PME_dens) * Vvox); + infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(U_PME_dens) * Vvox); // infofile_->Printf("Ensemble solute's total potential energy : %9.5f Kcal/mol \n", solute_potential_energy_ / NFRAME_); // infofile_->Printf("Ensemble system's total potential energy: %9.5f Kcal/mol \n", system_potential_energy_/NFRAME_); @@ -1419,8 +1470,6 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_ // Sum values from other threads if necessary SumEVV(); #endif - double Eswtot = 0.0; - double Ewwtot = 0.0; mprintf("\tCalculating average voxel energies:\n"); ProgressBar E_progress( MAX_GRID_PT_ ); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) @@ -1434,9 +1483,6 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_ Esw_norm[gr_pt] = Esw_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; Eww_dens.SetGrid(gr_pt, Eww_dens[gr_pt] / (NFRAME_ * Vvox)); Eww_norm[gr_pt] = Eww_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; - Eswtot += Esw_dens[gr_pt]; - Ewwtot += Eww_dens[gr_pt]; - } else { Esw_norm[gr_pt]=0; Eww_norm[gr_pt]=0; @@ -1449,11 +1495,9 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_ } neighbor_dens[gr_pt] = (double)Neighbor[gr_pt] / (NFRAME_ * Vvox); } // END loop over all grid points (voxels) - Eswtot *= Vvox; - Ewwtot *= Vvox; - infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", Eswtot); + infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(Esw_dens)*Vvox); infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", - Ewwtot); + SumDataSet(Eww_dens)*Vvox); } /** Handle averaging for grids and output from GIST. */ @@ -1465,9 +1509,8 @@ void Action_GIST::Print() { // The variables are kept outside, so that they are declared for later use. // Calculate orientational entropy - DataSet_3D& dTSorient_dens = *dataSets3D_.at("dTSorient"); + DataSet_3D& dTSorient = *dataSets3D_.at("dTSorient"); Farray dTSorient_norm( MAX_GRID_PT_, 0.0 ); - double dTSorienttot = 0; int nwtt = 0; double dTSo = 0; if (! this->skipS_) { @@ -1476,12 +1519,11 @@ void Action_GIST::Print() { ProgressBar oe_progress( MAX_GRID_PT_ ); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { oe_progress.Update( gr_pt ); - dTSorient_dens.SetGrid(gr_pt, 0); - dTSorient_norm[gr_pt] = 0; int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. nwtt += nw_total; //mprintf("DEBUG1: %u nw_total %i\n", gr_pt, nw_total); if (nw_total > 1) { + double sorient_norm = 0.0; for (int n0 = 0; n0 < nw_total; n0++) { double NNr = 10000; @@ -1510,27 +1552,22 @@ void Action_GIST::Print() { dbl = log(NNr*NNr*NNr*nw_total / (3.0*Constants::TWOPI)); } //mprintf("DEBUG1: %u nw_total= %i NNr= %f dbl= %f\n", gr_pt, nw_total, NNr, dbl); - dTSorient_norm[gr_pt] += dbl; + sorient_norm += dbl; dTSo += dbl; } } // END outer loop over all waters for this voxel //mprintf("DEBUG1: dTSorient_norm %f\n", dTSorient_norm[gr_pt]); - dTSorient_norm[gr_pt] = Constants::GASK_KCAL * temperature_ * - ((dTSorient_norm[gr_pt]/nw_total) + Constants::EULER_MASC); - double dtso_norm_nw = (double)dTSorient_norm[gr_pt] * (double)nw_total; - dTSorient_dens.SetGrid(gr_pt, (dtso_norm_nw / (NFRAME_ * Vvox))); - dTSorienttot += dTSorient_dens[gr_pt]; + dTSorient.SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + * (sorient_norm/nw_total + Constants::EULER_MASC)); //mprintf("DEBUG1: %f\n", dTSorienttot); } } // END loop over all grid points (voxels) - dTSorienttot *= Vvox; infofile_->Printf("Maximum number of waters found in one voxel for %d frames = %d\n", NFRAME_, max_nwat_); infofile_->Printf("Total referenced orientational entropy of the grid:" - " dTSorient = %9.5f kcal/mol, Nf=%d\n", dTSorienttot, NFRAME_); + " dTSorient = %9.5f kcal/mol, Nf=%d\n", SumDataSet(dTSorient)*Vvox, NFRAME_); } // Compute translational entropy for each voxel - double dTStranstot = 0.0; double dTSt = 0.0; double dTSs = 0.0; int nwts = 0; @@ -1540,13 +1577,8 @@ void Action_GIST::Print() { std::vector densitySets = getDensityDataSets(); DataSet_3D& dTStrans = *dataSets3D_.at("dTStrans"); DataSet_3D& dTSsix = *dataSets3D_.at("dTSsix"); - Farray dTStrans_norm( MAX_GRID_PT_, 0.0 ); - Farray dTSsix_norm( MAX_GRID_PT_, 0.0 ); - Vec3 grid_origin( - gridcntr_[0] - double(nx - 1) * gridspacing_ / 2, - gridcntr_[1] - double(ny - 1) * gridspacing_ / 2, - gridcntr_[2] - double(nz - 1) * gridspacing_ / 2 - ); + + Vec3 grid_origin(gridBin_->Center(0, 0, 0)); // Loop over all grid points if (! this->skipS_) @@ -1554,11 +1586,11 @@ void Action_GIST::Print() { else mprintf("Calculating Densities:\n"); ProgressBar te_progress( MAX_GRID_PT_ ); + for (unsigned int i_ds = 0; i_ds < solventInfo_.unique_elements.size(); ++i_ds) { + ScaleDataSet(*densitySets[i_ds], 1.0 / (double(NFRAME_)*Vvox*BULK_DENS_*double(solventInfo_.element_count[i_ds]))); + } for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { te_progress.Update( gr_pt ); - for (unsigned int i_ds = 0; i_ds < solventInfo_.unique_elements.size(); ++i_ds) { - densitySets[i_ds]->SetGrid(gr_pt, (*densitySets[i_ds])[gr_pt] / (NFRAME_*Vvox*BULK_DENS_*solventInfo_.element_count[i_ds])); - } if (! this->skipS_) { int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. int ix = gr_pt / (ny * nz); @@ -1567,6 +1599,8 @@ void Action_GIST::Print() { bool boundary = ( ix == 0 || iy == 0 || iz == 0 || ix == (nx-1) || iy == (ny-1) || iz == (nz-1) ); if ( !boundary ) { + double strans_norm = 0.0; + double ssix_norm = 0.0; for (int n0 = 0; n0 < nw_total; ++n0) { Vec3 center(voxel_xyz_[gr_pt][3*n0], voxel_xyz_[gr_pt][3*n0+1], voxel_xyz_[gr_pt][3*n0+2]); @@ -1590,34 +1624,28 @@ void Action_GIST::Print() { if (has_neighbor) { ++nwts; double dbl = log((NNd*NNd*NNd*NFRAME_*4*Constants::PI*BULK_DENS_)/3); - dTStrans_norm[gr_pt] += dbl; + strans_norm += dbl; dTSt += dbl; double sixDens = (NNs*NNs*NNs*NNs*NNs*NNs*NFRAME_*Constants::PI*BULK_DENS_) / 48; if (exactNnVolume_) { sixDens /= GistEntropyUtils::sixVolumeCorrFactor(NNs); } dbl = log(sixDens); - dTSsix_norm[gr_pt] += dbl; + ssix_norm += dbl; dTSs += dbl; //mprintf("DEBUG1: dbl=%f NNs=%f\n", dbl, NNs); } } // END loop over all waters for this voxel - if (dTStrans_norm[gr_pt] != 0) { - dTStrans_norm[gr_pt] = Constants::GASK_KCAL*temperature_*( (dTStrans_norm[gr_pt]/nw_total) + - Constants::EULER_MASC ); - dTSsix_norm[gr_pt] = Constants::GASK_KCAL*temperature_*( (dTSsix_norm[gr_pt]/nw_total) + - Constants::EULER_MASC ); + if (strans_norm != 0) { + dTStrans.SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + * (strans_norm/nw_total + Constants::EULER_MASC)); + dTSsix.SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + * (ssix_norm/nw_total + Constants::EULER_MASC)); } - double dtst_norm_nw = (double)dTStrans_norm[gr_pt] * (double)nw_total; - dTStrans.SetGrid(gr_pt, (dtst_norm_nw / (NFRAME_*Vvox))); - double dtss_norm_nw = (double)dTSsix_norm[gr_pt] * (double)nw_total; - dTSsix.SetGrid(gr_pt, (dtss_norm_nw / (NFRAME_*Vvox))); - dTStranstot += dTStrans[gr_pt]; } } } // END loop over all grid points (voxels) if (!this->skipS_) { - dTStranstot *= Vvox; double dTSst = 0.0; double dTStt = 0.0; if (nwts > 0) { @@ -1628,45 +1656,77 @@ void Action_GIST::Print() { infofile_->Printf("watcount in vol = %d\n", nwtt); infofile_->Printf("watcount in subvol = %d\n", nwts); infofile_->Printf("Total referenced translational entropy of the grid:" - " dTStrans = %9.5f kcal/mol, Nf=%d\n", dTStranstot, NFRAME_); + " dTStrans = %9.5f kcal/mol, Nf=%d\n", SumDataSet(dTStrans)*Vvox, NFRAME_); infofile_->Printf("Total 6d if all one vox: %9.5f kcal/mol\n", dTSst); infofile_->Printf("Total t if all one vox: %9.5f kcal/mol\n", dTStt); infofile_->Printf("Total o if all one vox: %9.5f kcal/mol\n", dTSot); } + #ifndef CUDA + // Sum values from other threads if necessary + SumEVV(); + #endif // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. - DataSet_3D& PME_dens = *dataSets3D_["PME"]; - DataSet_3D& U_PME_dens = *dataSets3D_["U_PME"]; + DataSet_3D& PME_dens = *dataSets3D_["PME"]; + DataSet_3D& U_PME_dens = *dataSets3D_["U_PME"]; + CopyArrayToDataSet(E_pme_, PME_dens); + CopyArrayToDataSet(U_E_pme_, U_PME_dens); DataSet_3D& Esw_dens = *dataSets3D_.at("Esw"); DataSet_3D& Eww_dens = *dataSets3D_.at("Eww"); DataSet_3D& neighbor_norm = *dataSets3D_.at("neighbor"); DataSet_3D& qtet = *dataSets3D_.at("order"); - Farray Esw_norm( MAX_GRID_PT_, 0.0 ); - Farray Eww_norm( MAX_GRID_PT_, 0.0 ); - Farray PME_norm( MAX_GRID_PT_,0.0); - Farray neighbor_dens( MAX_GRID_PT_, 0.0 ); + Farray Esw_norm = DataSetAsArray(Esw_dens); + Farray Eww_norm = DataSetAsArray(Eww_dens); + Farray PME_norm = DataSetAsArray(PME_dens); + Farray neighbor_dens = DataSetAsArray(neighbor_norm); + if (!skipE_ && usePme_) { + mprintf("\t Calculating average voxel energies: \n"); + } + NormalizeFarray(PME_norm, N_waters_); + ScaleDataSet(PME_dens, 1.0 / (NFRAME_ * Vvox)); + ScaleDataSet(U_PME_dens, 1.0 / (NFRAME_ * Vvox)); + if (!skipE_ && usePme_) { + infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(PME_dens) * Vvox); + infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(U_PME_dens) * Vvox); + } if (!skipE_) { - if (usePme_) { - CalcAvgVoxelEnergy_PME(Vvox, PME_dens, U_PME_dens, PME_norm); - }// else { - CalcAvgVoxelEnergy(Vvox, Eww_dens, Esw_dens, Eww_norm, Esw_norm, qtet, - neighbor_norm, neighbor_dens); - //} + mprintf("\tCalculating average voxel energies:\n"); + } + NormalizeFarray(Eww_norm, N_waters_); + ScaleFarray(Eww_norm, 0.5); // To account for double counting. + NormalizeFarray(Esw_norm, N_waters_); + ScaleDataSet(Esw_dens, 1.0 / (NFRAME_ * Vvox)); + ScaleDataSet(Eww_dens, 1.0 / (2.0 * NFRAME_ * Vvox)); + // Note that the normalization is the other way round for neighbor, because _norm is written to an output file. + NormalizeDataSet(neighbor_norm, N_waters_); + ScaleFarray(neighbor_dens, 1.0 / (NFRAME_ * Vvox)); + if (!skipE_) { + infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(Esw_dens)*Vvox); + infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", + SumDataSet(Eww_dens)*Vvox); } + Farray dTStrans_norm = DataSetAsArray(dTStrans); + Farray dTSsix_norm = DataSetAsArray(dTSsix); + NormalizeFarray(dTStrans_norm, N_waters_); + NormalizeFarray(dTSsix_norm, N_waters_); + ScaleDataSet(dTStrans, 1.0 / (NFRAME_ * Vvox)); + ScaleDataSet(dTSorient, 1.0 / (NFRAME_ * Vvox)); + ScaleDataSet(dTSsix, 1.0 / (NFRAME_ * Vvox)); // Compute average dipole density. DataSet_3D& pol = *dataSets3D_.at("dipole"); DataSet_3D& dipolex = *dataSets3D_.at("dipolex"); DataSet_3D& dipoley = *dataSets3D_.at("dipoley"); DataSet_3D& dipolez = *dataSets3D_.at("dipolez"); + ScaleDataSet(dipolex, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + ScaleDataSet(dipoley, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + ScaleDataSet(dipolez, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { - dipolex.SetGrid(gr_pt, dipolex[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - dipoley.SetGrid(gr_pt, dipoley[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - dipolez.SetGrid(gr_pt, dipolez[gr_pt] / (Constants::DEBYE_EA * NFRAME_ * Vvox)); pol.SetGrid(gr_pt, sqrt( dipolex[gr_pt]*dipolex[gr_pt] + dipoley[gr_pt]*dipoley[gr_pt] + dipolez[gr_pt]*dipolez[gr_pt] )); } + NormalizeDataSet(qtet, N_waters_); std::vector densityDataSets(getDensityDataSets()); // Write the GIST output file. @@ -1712,7 +1772,7 @@ void Action_GIST::Print() { } printer.print(dTStrans[gr_pt]); printer.print(dTStrans_norm[gr_pt]); - printer.print(dTSorient_dens[gr_pt]); + printer.print(dTSorient[gr_pt]); printer.print(dTSorient_norm[gr_pt]); printer.print(dTSsix[gr_pt]); printer.print(dTSsix_norm[gr_pt]); diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 14c0fef91e..1fc2820a63 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -96,6 +96,21 @@ class Action_GIST : public Action { void analyzeSolventElements(const Molecule& mol, const Topology& top); bool createAtomDensityDatasets(); std::vector getDensityDataSets(); + Farray DataSetAsArray(const DataSet_3D& ds) const; + double SumDataSet(const DataSet_3D& ds) const; + double SumDataSet(const std::string& name) const; + void ScaleDataSet(DataSet_3D& ds, double factor) const; + void ScaleFarray(Farray& ds, double factor) const; + Vec3 calcMolCenter(const ActionFrame& frm, int begin, int end) const; + + template + void CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const; + + template + void NormalizeFarray(Action_GIST::Farray& arr, const ARRAY_TYPE& norm) const; + + template + void NormalizeDataSet(DataSet_3D& ds, const ARRAY_TYPE& norm) const; int debug_; ///< Action debug level int numthreads_; ///< Number of OpenMP threads @@ -240,5 +255,6 @@ class Action_GIST : public Action { bool skipE_; ///< If true skip the nonbond energy calc bool skipS_; ///< If true does not calculate entropy bool exactNnVolume_; ///< If true use the exact volume equation for the NN entropy + bool useCom_; ///< If true use the COM as the molecular center; If false, use the first atom according to rigidAtomIndices. }; #endif diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 5c7a699575..34c604feb4 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -22,7 +22,7 @@ if [ $? -eq 0 ]; then trajin ../tz2.ortho.nc 1 10 autoimage origin gist nopme doorder doeij refdens 0.033422885325 gridcntr 1.44 0.67 0.29 \ - griddim 10 12 10 gridspacn 2.0 prefix Gist1 + griddim 10 12 10 gridspacn 2.0 prefix Gist1 nocom go EOF RunCpptraj "GIST water-water interaction test" @@ -39,7 +39,7 @@ parm ../tz2.ortho.parm7 trajin ../tz2.ortho.nc 1 10 autoimage origin gist nopme doorder refdens 0.033422885325 gridcntr 1.5 1.0 0.0 \ - griddim 34 44 36 gridspacn 0.50 prefix Gist2 info Info.dat + griddim 34 44 36 gridspacn 0.50 prefix Gist2 info Info.dat nocom go EOF RunCpptraj "$UNITNAME" @@ -61,7 +61,7 @@ autoimage origin gist nopme doorder refdens 0.033422885325 \ gridcntr 0.81 -1.0 0.08 \ griddim 42 36 40 gridspacn 0.50 \ - prefix Gist3 info Info.dat + prefix Gist3 info Info.dat nocom EOF RunCpptraj "$UNITNAME" DoTest Gist3-gH.dx.save Gist3-gH.dx @@ -86,7 +86,7 @@ trajin ../tz2.ortho.nc 1 10 autoimage origin #gist pme refdens 0.033422885325 gridcntr 17 20 18 griddim 80 90 80 prefix Gist4 info Info.dat gist pme refdens 0.033422885325 gridcntr 1.5 1.0 0.0 \ - griddim 34 44 36 gridspacn 0.50 prefix Gist4 info Info.dat + griddim 34 44 36 gridspacn 0.50 prefix Gist4 info Info.dat nocom EOF RunCpptraj "$UNITNAME" DoTest Gist4-Solute-Etot-pme-dens.dx.save Gist4-Solute-Etot-pme-dens.dx @@ -112,7 +112,7 @@ trajin ../tz2.truncoct.nc 1 10 autoimage origin #gist pme refdens 0.033422885325 gridcntr 21 21 21 griddim 90 90 90 prefix Gist5 info Info.dat gist pme refdens 0.033422885325 gridcntr 0.81 -1.0 0.08 \ - griddim 42 36 40 gridspacn 0.50 prefix Gist5 info Info.dat + griddim 42 36 40 gridspacn 0.50 prefix Gist5 info Info.dat nocom EOF RunCpptraj "$UNITNAME" DoTest Gist5-Solute-Etot-pme-dens.dx.save Gist5-Solute-Etot-pme-dens.dx @@ -136,7 +136,7 @@ parm ../tz2.ortho.parm7 trajin ../tz2.ortho.nc 1 10 autoimage origin gist nopme doorder refdens 0.033422885325 gridcntr 1.5 1.0 0.0 \ - griddim 34 44 36 gridspacn 0.50 prefix Gist6 info Info.dat oldnnvolume + griddim 34 44 36 gridspacn 0.50 prefix Gist6 info Info.dat oldnnvolume nocom go EOF RunCpptraj "$UNITNAME" @@ -155,7 +155,7 @@ parm ../tz2.ortho.parm7 trajin ../tz2.ortho.nc 1 10 autoimage origin gist nopme doorder refdens 0.033422885325 gridcntr 1.5 1.0 0.0 \ - griddim 34 44 36 gridspacn 0.50 prefix Gist7 info Info.dat nnsearchlayers 5 + griddim 34 44 36 gridspacn 0.50 prefix Gist7 info Info.dat nnsearchlayers 5 nocom go EOF RunCpptraj "$UNITNAME" From 61782bc4a65c205b1daf208619c739baba83a4e4 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 10 Mar 2022 13:25:12 +0100 Subject: [PATCH 08/37] In GIST, redo some bad refactorings of the prior commits * make individual pointers for Esw_, Eww_ etc. datasets, instead of the std::map. * Refactor some of the dataset math in the Print method --- src/Action_GIST.cpp | 283 +++++++++++++++++++++----------------------- src/Action_GIST.h | 33 +++++- 2 files changed, 162 insertions(+), 154 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index b51e3b0c36..adc1c695d0 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -44,6 +44,19 @@ Action_GIST::Action_GIST() : gridspacing_(0), gridcntr_(0.0), griddim_(), + Esw_(0), + Eww_(0), + dTStrans_(0), + dTSorient_(0), + dTSsix_(0), + neighbor_(0), + dipole_(0), + order_(0), + dipolex_(0), + dipoley_(0), + dipolez_(0), + PME_(0), + U_PME_(0), ww_Eij_(0), G_max_(0.0), CurrentParm_(0), @@ -258,23 +271,27 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb dsname_ = init.DSL().GenerateDefaultName("GIST"); // Set up DataSets. - if ( - !AddDatasetAndFile("Esw", prefix_ + "-Esw-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("Eww", prefix_ + "-Eww-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("dTStrans", prefix_ + "-dTStrans-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("dTSorient", prefix_ + "-dTSorient-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("dTSsix", prefix_ + "-dTSsix-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("neighbor", prefix_ + "-neighbor-norm" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("dipole", prefix_ + "-dipole-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("order", prefix_ + "-order-norm" + ext_, DataSet::GRID_DBL) - || !AddDatasetAndFile("dipolex", prefix_ + "-dipolex-dens" + ext_, DataSet::GRID_DBL) - || !AddDatasetAndFile("dipoley", prefix_ + "-dipoley-dens" + ext_, DataSet::GRID_DBL) - || !AddDatasetAndFile("dipolez", prefix_ + "-dipolez-dens" + ext_, DataSet::GRID_DBL) - || !AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_FLT) - || !AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_FLT) - ) return Action::ERR; - - gridBin_ = &dataSets3D_.at("Eww")->Bin(); + + Esw_ = AddDatasetAndFile("Esw", prefix_ + "-Esw-dens" + ext_, DataSet::GRID_FLT); + Eww_ = AddDatasetAndFile("Eww", prefix_ + "-Eww-dens" + ext_, DataSet::GRID_FLT); + dTStrans_ = AddDatasetAndFile("dTStrans", prefix_ + "-dTStrans-dens" + ext_, DataSet::GRID_FLT); + dTSorient_ = AddDatasetAndFile("dTSorient", prefix_ + "-dTSorient-dens" + ext_, DataSet::GRID_FLT); + dTSsix_ = AddDatasetAndFile("dTSsix", prefix_ + "-dTSsix-dens" + ext_, DataSet::GRID_FLT); + neighbor_ = AddDatasetAndFile("neighbor", prefix_ + "-neighbor-norm" + ext_, DataSet::GRID_FLT); + dipole_ = AddDatasetAndFile("dipole", prefix_ + "-dipole-dens" + ext_, DataSet::GRID_FLT); + order_ = AddDatasetAndFile("order", prefix_ + "-order-norm" + ext_, DataSet::GRID_DBL); + dipolex_ = AddDatasetAndFile("dipolex", prefix_ + "-dipolex-dens" + ext_, DataSet::GRID_DBL); + dipoley_ = AddDatasetAndFile("dipoley", prefix_ + "-dipoley-dens" + ext_, DataSet::GRID_DBL); + dipolez_ = AddDatasetAndFile("dipolez", prefix_ + "-dipolez-dens" + ext_, DataSet::GRID_DBL); + PME_ = AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_DBL); + U_PME_ = AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_DBL); + + if (!Esw_ || !Eww_ || !dTStrans_ || !dTSorient_ || !dTSsix_ || !neighbor_ || !dipole_ || !order_ + || !dipolex_ || !dipoley_ || !dipolez_ || !PME_ || !U_PME_) { + return Action::ERR; + } + + gridBin_ = &Eww_->Bin(); if (doEij_) { ww_Eij_ = (DataSet_MatrixFlt*)init.DSL().AddSet(DataSet::MATRIX_FLT, MetaData(dsname_, "Eij")); @@ -314,13 +331,13 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb E_UV_Elec_.resize( numthreads_ ); E_VV_VDW_.resize( numthreads_ ); E_VV_Elec_.resize( numthreads_ ); - neighbor_.resize( numthreads_ ); + neighborPerThread_.resize( numthreads_ ); for (int thread = 0; thread != numthreads_; thread++) { E_UV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); E_UV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); E_VV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); E_VV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); - neighbor_[thread].assign( MAX_GRID_PT_, 0 ); + neighborPerThread_[thread].assign( MAX_GRID_PT_, 0 ); } if (usePme_) { E_pme_.assign( MAX_GRID_PT_, 0 ); @@ -397,7 +414,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprintf("\tDistances will not be imaged.\n"); if (imageOpt_.ForceNonOrtho()) mprintf("\tWill use non-orthogonal imaging routines for all cell types.\n"); - dataSets3D_.at("Esw")->GridInfo(); + Esw_->GridInfo(); mprintf("\tNumber of voxels: %u, voxel volume: %f Ang^3\n", MAX_GRID_PT_, gridBin_->VoxelVolume()); mprintf("#Please cite these papers if you use GIST results in a publication:\n" @@ -440,7 +457,6 @@ DataSet_3D* Action_GIST::AddDatasetAndFile(const std::string& name, const std::s Vec3 v_spacing( gridspacing_ ); dataset->Allocate_N_C_D(griddim_[0], griddim_[1], griddim_[2], gridcntr_, v_spacing); file->AddDataSet( dataset ); - dataSets3D_[name] = dataset; return dataset; } @@ -652,9 +668,11 @@ bool Action_GIST::createAtomDensityDatasets() { int n_unique_elements = solventInfo_.unique_elements.size(); bool all_successful = true; + densitySets_.assign(n_unique_elements, NULL); for (int i = 0; i < n_unique_elements; ++i) { std::string elem_name = solventInfo_.unique_elements[i]; - if (!AddDatasetAndFile("g" + elem_name, prefix_ + "-g" + elem_name + ext_, DataSet::GRID_FLT)) { + densitySets_[i] = AddDatasetAndFile("g" + elem_name, prefix_ + "-g" + elem_name + ext_, DataSet::GRID_FLT); + if (!densitySets_[i]) { all_successful = false; } } @@ -713,7 +731,7 @@ void Action_GIST::NonbondEnergy_pme(Frame const& frameIn) gistPme_.CalcNonbondEnergy_GIST(frameIn, atom_voxel_, atomIsSolute_, atomIsSolventO_, E_UV_VDW_, E_UV_Elec_, E_VV_VDW_, E_VV_Elec_, - neighbor_); + neighborPerThread_); // system_potential_energy_ += ene_pme_all + ene_vdw_all; @@ -821,7 +839,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) double* E_UV_Elec = &(E_UV_Elec_[0][0]); double* E_VV_VDW = &(E_VV_VDW_[0][0]); double* E_VV_Elec = &(E_VV_Elec_[0][0]); - float* Neighbor = &(neighbor_[0][0]); + float* Neighbor = &(neighborPerThread_[0][0]); double Evdw, Eelec; int aidx; int maxAidx = frameIn.Natom(); @@ -838,7 +856,7 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) E_UV_Elec = &(E_UV_Elec_[mythread][0]); E_VV_VDW = &(E_VV_VDW_[mythread][0]); E_VV_Elec = &(E_VV_Elec_[mythread][0]); - Neighbor = (&neighbor_[mythread][0]); + Neighbor = (&neighborPerThread_[mythread][0]); if (doEij_) { eij_v1 = &(EIJ_V1_[mythread]); eij_v2 = &(EIJ_V2_[mythread]); @@ -986,7 +1004,6 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) /** GIST order calculation. */ void Action_GIST::Order(Frame const& frameIn) { - DataSet_3D* order_norm = dataSets3D_.at("order"); // Loop over all solvent molecules that are on the grid for (unsigned int gidx = 0; gidx < N_ON_GRID_; gidx += nMolAtoms_) { @@ -1035,22 +1052,11 @@ void Action_GIST::Order(Frame const& frameIn) { sum += (cos + 1.0/3)*(cos + 1.0/3); } } - order_norm->UpdateVoxel(voxel1, (1.0 - (3.0/8)*sum)); + order_->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 } -std::vector Action_GIST::getDensityDataSets() -{ - std::vector ret; - ret.reserve(solventInfo_.unique_elements.size()); - for (unsigned int i = 0; i != solventInfo_.unique_elements.size(); ++i) { - const std::string& elem = solventInfo_.unique_elements[i]; - ret.push_back(dataSets3D_.at("g"+elem)); - } - return ret; -} - /** GIST action */ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { gist_action_.Start(); @@ -1061,12 +1067,6 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { OnGrid_XYZ_.clear(); atom_voxel_.assign( frm.Frm().Natom(), OFF_GRID_ ); - DataSet_3D* dipolex = dataSets3D_.at("dipolex"); - DataSet_3D* dipoley = dataSets3D_.at("dipoley"); - DataSet_3D* dipolez = dataSets3D_.at("dipolez"); - - std::vector densityDataSets(getDensityDataSets()); - // 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()); @@ -1243,9 +1243,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { DPY += XYZ[1] * Q_[IDX]; DPZ += XYZ[2] * Q_[IDX]; } - dipolex->UpdateVoxel(voxel, DPX); - dipoley->UpdateVoxel(voxel, DPY); - dipolez->UpdateVoxel(voxel, DPZ); + dipolex_->UpdateVoxel(voxel, DPX); + dipoley_->UpdateVoxel(voxel, DPY); + dipolez_->UpdateVoxel(voxel, DPZ); gist_dipole_.Stop(); // --------------------------------------- } @@ -1257,7 +1257,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { int vox = calcVoxelIndex(xyz[0], xyz[1], xyz[2]); if ( vox != OFF_GRID_ ) { int i_elem = solventInfo_.i_element[i]; - densityDataSets[i_elem]->UpdateVoxel(vox, 1.0); + densitySets_[i_elem]->UpdateVoxel(vox, 1.0); } } } // END water is within 1.5 Ang of grid @@ -1344,14 +1344,11 @@ int Action_GIST::calcVoxelIndex(double x, double y, double z) { // Action_GIST::SumEVV() void Action_GIST::SumEVV() { - DataSet_3D* Esw = dataSets3D_.at("Esw"); - DataSet_3D* Eww = dataSets3D_.at("Eww"); - DataSet_3D* neighbor = dataSets3D_.at("neighbor"); for (unsigned int thread = 0; thread < E_VV_VDW_.size(); thread++) { for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { - Esw->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); - Eww->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); - neighbor->UpdateVoxel(gr_pt, neighbor_[thread][gr_pt]); + Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); + Eww_->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); + neighbor_->UpdateVoxel(gr_pt, neighborPerThread_[thread][gr_pt]); } } } @@ -1372,35 +1369,34 @@ void Action_GIST::ScaleDataSet(DataSet_3D& ds, double factor) const } } -void Action_GIST::ScaleFarray(Farray& arr, double factor) const +template +std::vector Action_GIST::NormalizeDataSet(const DataSet_3D& ds, const Action_GIST::Iarray& norm) const { - for (size_t i = 0; i < arr.size(); ++i) { - arr[i] = arr[i] * factor; - } -} - -template -void Action_GIST::NormalizeFarray(Action_GIST::Farray& arr, const ARRAY_TYPE& norm) const -{ - for (size_t i = 0; i < arr.size(); ++i) { + std::vector ret(ds.Size()); + for (size_t i = 0; i < ds.Size(); ++i) { if (norm[i] == 0) { - arr[i] = 0.0; + ret[i] = 0.0; } else { - arr[i] = arr[i] / norm[i]; + ret[i] = ds[i] / norm[i]; } } + return ret; } -template -void Action_GIST::NormalizeDataSet(DataSet_3D& ds, const ARRAY_TYPE& norm) const +template +std::vector Action_GIST::WeightDataSet(const DataSet_3D& ds, double factor) const { + std::vector ret(ds.Size()); for (size_t i = 0; i < ds.Size(); ++i) { - if (norm[i] == 0) { - ds.SetGrid(i, 0.0); - } else { - ds.SetGrid(i, ds[i] / norm[i]); - } + ret[i] = ds[i] * factor; } + return ret; +} + +template +std::vector Action_GIST::DensityWeightDataSet(const DataSet_3D& ds) const +{ + return WeightDataSet(ds, 1.0 / (NFRAME_ * gridspacing_ * gridspacing_ * gridspacing_)); } template @@ -1420,11 +1416,6 @@ double Action_GIST::SumDataSet(const DataSet_3D& ds) const return total; } -double Action_GIST::SumDataSet(const std::string& name) const -{ - return SumDataSet(*dataSets3D_.at(name)); -} - /** Calculate average voxel energy for PME grids. */ void Action_GIST::CalcAvgVoxelEnergy_PME(double Vvox, DataSet_3D& PME_dens, DataSet_3D& U_PME_dens, Farray& PME_norm) const @@ -1465,7 +1456,7 @@ void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_ DataSet_3D& qtet, DataSet_3D& neighbor_norm, Farray& neighbor_dens) { - Farray const& Neighbor = neighbor_[0]; + Farray const& Neighbor = neighborPerThread_[0]; #ifndef CUDA // Sum values from other threads if necessary SumEVV(); @@ -1509,8 +1500,6 @@ void Action_GIST::Print() { // The variables are kept outside, so that they are declared for later use. // Calculate orientational entropy - DataSet_3D& dTSorient = *dataSets3D_.at("dTSorient"); - Farray dTSorient_norm( MAX_GRID_PT_, 0.0 ); int nwtt = 0; double dTSo = 0; if (! this->skipS_) { @@ -1557,7 +1546,7 @@ void Action_GIST::Print() { } } // END outer loop over all waters for this voxel //mprintf("DEBUG1: dTSorient_norm %f\n", dTSorient_norm[gr_pt]); - dTSorient.SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + dTSorient_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total * (sorient_norm/nw_total + Constants::EULER_MASC)); //mprintf("DEBUG1: %f\n", dTSorienttot); } @@ -1565,7 +1554,7 @@ void Action_GIST::Print() { infofile_->Printf("Maximum number of waters found in one voxel for %d frames = %d\n", NFRAME_, max_nwat_); infofile_->Printf("Total referenced orientational entropy of the grid:" - " dTSorient = %9.5f kcal/mol, Nf=%d\n", SumDataSet(dTSorient)*Vvox, NFRAME_); + " dTSorient = %9.5f kcal/mol, Nf=%d\n", SumDataSet(*dTSorient_) / NFRAME_, NFRAME_); } // Compute translational entropy for each voxel double dTSt = 0.0; @@ -1574,9 +1563,6 @@ void Action_GIST::Print() { int nx = griddim_[0]; int ny = griddim_[1]; int nz = griddim_[2]; - std::vector densitySets = getDensityDataSets(); - DataSet_3D& dTStrans = *dataSets3D_.at("dTStrans"); - DataSet_3D& dTSsix = *dataSets3D_.at("dTSsix"); Vec3 grid_origin(gridBin_->Center(0, 0, 0)); @@ -1587,7 +1573,7 @@ void Action_GIST::Print() { mprintf("Calculating Densities:\n"); ProgressBar te_progress( MAX_GRID_PT_ ); for (unsigned int i_ds = 0; i_ds < solventInfo_.unique_elements.size(); ++i_ds) { - ScaleDataSet(*densitySets[i_ds], 1.0 / (double(NFRAME_)*Vvox*BULK_DENS_*double(solventInfo_.element_count[i_ds]))); + ScaleDataSet(*densitySets_[i_ds], 1.0 / (double(NFRAME_)*Vvox*BULK_DENS_*double(solventInfo_.element_count[i_ds]))); } for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { te_progress.Update( gr_pt ); @@ -1637,9 +1623,9 @@ void Action_GIST::Print() { } } // END loop over all waters for this voxel if (strans_norm != 0) { - dTStrans.SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + dTStrans_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total * (strans_norm/nw_total + Constants::EULER_MASC)); - dTSsix.SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + dTSsix_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total * (ssix_norm/nw_total + Constants::EULER_MASC)); } } @@ -1656,7 +1642,7 @@ void Action_GIST::Print() { infofile_->Printf("watcount in vol = %d\n", nwtt); infofile_->Printf("watcount in subvol = %d\n", nwts); infofile_->Printf("Total referenced translational entropy of the grid:" - " dTStrans = %9.5f kcal/mol, Nf=%d\n", SumDataSet(dTStrans)*Vvox, NFRAME_); + " dTStrans = %9.5f kcal/mol, Nf=%d\n", SumDataSet(*dTStrans_) / NFRAME_, NFRAME_); infofile_->Printf("Total 6d if all one vox: %9.5f kcal/mol\n", dTSst); infofile_->Printf("Total t if all one vox: %9.5f kcal/mol\n", dTStt); infofile_->Printf("Total o if all one vox: %9.5f kcal/mol\n", dTSot); @@ -1667,68 +1653,69 @@ void Action_GIST::Print() { #endif // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. - DataSet_3D& PME_dens = *dataSets3D_["PME"]; - DataSet_3D& U_PME_dens = *dataSets3D_["U_PME"]; - CopyArrayToDataSet(E_pme_, PME_dens); - CopyArrayToDataSet(U_E_pme_, U_PME_dens); - DataSet_3D& Esw_dens = *dataSets3D_.at("Esw"); - DataSet_3D& Eww_dens = *dataSets3D_.at("Eww"); - DataSet_3D& neighbor_norm = *dataSets3D_.at("neighbor"); - DataSet_3D& qtet = *dataSets3D_.at("order"); - Farray Esw_norm = DataSetAsArray(Esw_dens); - Farray Eww_norm = DataSetAsArray(Eww_dens); - Farray PME_norm = DataSetAsArray(PME_dens); - Farray neighbor_dens = DataSetAsArray(neighbor_norm); + + CopyArrayToDataSet(E_pme_, *PME_); + CopyArrayToDataSet(U_E_pme_, *U_PME_); if (!skipE_ && usePme_) { mprintf("\t Calculating average voxel energies: \n"); } - NormalizeFarray(PME_norm, N_waters_); - ScaleDataSet(PME_dens, 1.0 / (NFRAME_ * Vvox)); - ScaleDataSet(U_PME_dens, 1.0 / (NFRAME_ * Vvox)); + Darray PME_norm = NormalizeDataSet(*PME_, N_waters_); + Darray PME_dens = DensityWeightDataSet(*PME_); + Darray U_PME_dens = DensityWeightDataSet(*U_PME_); if (!skipE_ && usePme_) { - infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(PME_dens) * Vvox); - infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(U_PME_dens) * Vvox); + infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*PME_) / NFRAME_); + infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*U_PME_) / NFRAME_); } if (!skipE_) { mprintf("\tCalculating average voxel energies:\n"); } - NormalizeFarray(Eww_norm, N_waters_); - ScaleFarray(Eww_norm, 0.5); // To account for double counting. - NormalizeFarray(Esw_norm, N_waters_); - ScaleDataSet(Esw_dens, 1.0 / (NFRAME_ * Vvox)); - ScaleDataSet(Eww_dens, 1.0 / (2.0 * NFRAME_ * Vvox)); - // Note that the normalization is the other way round for neighbor, because _norm is written to an output file. - NormalizeDataSet(neighbor_norm, N_waters_); - ScaleFarray(neighbor_dens, 1.0 / (NFRAME_ * Vvox)); + Farray Eww_norm = NormalizeDataSet(*Eww_, N_waters_); + // To account for double counting. + for (size_t i = 0; i < Eww_norm.size(); ++i) { Eww_norm[i] *= 0.5; } + Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (2.0 * NFRAME_ * Vvox)); + Farray Esw_norm = NormalizeDataSet(*Esw_, N_waters_); + Farray Esw_dens = DensityWeightDataSet(*Esw_); if (!skipE_) { - infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(Esw_dens)*Vvox); + infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(*Esw_) / NFRAME_); infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", - SumDataSet(Eww_dens)*Vvox); - } - Farray dTStrans_norm = DataSetAsArray(dTStrans); - Farray dTSsix_norm = DataSetAsArray(dTSsix); - NormalizeFarray(dTStrans_norm, N_waters_); - NormalizeFarray(dTSsix_norm, N_waters_); - ScaleDataSet(dTStrans, 1.0 / (NFRAME_ * Vvox)); - ScaleDataSet(dTSorient, 1.0 / (NFRAME_ * Vvox)); - ScaleDataSet(dTSsix, 1.0 / (NFRAME_ * Vvox)); + SumDataSet(*Eww_) / NFRAME_); + } + Farray neighbor_norm = NormalizeDataSet(*neighbor_, N_waters_); + Farray neighbor_dens = DensityWeightDataSet(*neighbor_); + Farray dTStrans_norm = NormalizeDataSet(*dTStrans_, N_waters_); + Farray dTSorient_norm = NormalizeDataSet(*dTSorient_, N_waters_); + Farray dTSsix_norm = NormalizeDataSet(*dTSsix_, N_waters_); + Farray dTStrans_dens = DensityWeightDataSet(*dTStrans_); + Farray dTSorient_dens = DensityWeightDataSet(*dTSorient_); + Farray dTSsix_dens = DensityWeightDataSet(*dTSsix_); // Compute average dipole density. - DataSet_3D& pol = *dataSets3D_.at("dipole"); - DataSet_3D& dipolex = *dataSets3D_.at("dipolex"); - DataSet_3D& dipoley = *dataSets3D_.at("dipoley"); - DataSet_3D& dipolez = *dataSets3D_.at("dipolez"); - ScaleDataSet(dipolex, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - ScaleDataSet(dipoley, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - ScaleDataSet(dipolez, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + Farray dipolex_dens = WeightDataSet(*dipolex_, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + Farray dipoley_dens = WeightDataSet(*dipoley_, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + Farray dipolez_dens = WeightDataSet(*dipolez_, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); + Darray order_norm = NormalizeDataSet(*order_, N_waters_); + + // Write final values to the datasets + CopyArrayToDataSet(Esw_dens, *Esw_); + CopyArrayToDataSet(Eww_dens, *Eww_); + CopyArrayToDataSet(PME_dens, *PME_); + CopyArrayToDataSet(U_PME_dens, *U_PME_); + CopyArrayToDataSet(Eww_dens, *Eww_); + CopyArrayToDataSet(dTStrans_dens, *dTStrans_); + CopyArrayToDataSet(dTSorient_dens, *dTSorient_); + CopyArrayToDataSet(dTSsix_dens, *dTSsix_); + CopyArrayToDataSet(dipolex_dens, *dipolex_); + CopyArrayToDataSet(dipoley_dens, *dipoley_); + CopyArrayToDataSet(dipolez_dens, *dipolez_); + CopyArrayToDataSet(order_norm, *order_); + CopyArrayToDataSet(neighbor_norm, *neighbor_); + for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { - pol.SetGrid(gr_pt, sqrt( dipolex[gr_pt]*dipolex[gr_pt] + - dipoley[gr_pt]*dipoley[gr_pt] + - dipolez[gr_pt]*dipolez[gr_pt] )); + dipole_->SetGrid(gr_pt, sqrt( dipolex_dens[gr_pt] * dipolex_dens[gr_pt] + + dipoley_dens[gr_pt] * dipoley_dens[gr_pt] + + dipolez_dens[gr_pt] * dipolez_dens[gr_pt] )); } - NormalizeDataSet(qtet, N_waters_); - std::vector densityDataSets(getDensityDataSets()); // Write the GIST output file. // TODO: Make a data file format? if (datafile_ != 0) { @@ -1759,8 +1746,8 @@ void Action_GIST::Print() { for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { O_progress.Update( gr_pt ); size_t i, j, k; - Esw_dens.ReverseIndex( gr_pt, i, j, k ); - Vec3 XYZ = Esw_dens.Bin().Center( i, j, k ); + Esw_->ReverseIndex( gr_pt, i, j, k ); + Vec3 XYZ = Esw_->Bin().Center( i, j, k ); printer.print((int) gr_pt); printer.print(XYZ[0]); @@ -1768,13 +1755,13 @@ void Action_GIST::Print() { printer.print(XYZ[2]); printer.print(N_waters_[gr_pt]); for (unsigned int i = 0; i < solventInfo_.unique_elements.size(); ++i) { - printer.print((*densityDataSets[i])[gr_pt]); + printer.print((*densitySets_[i])[gr_pt]); } - printer.print(dTStrans[gr_pt]); + printer.print(dTStrans_dens[gr_pt]); printer.print(dTStrans_norm[gr_pt]); - printer.print(dTSorient[gr_pt]); + printer.print(dTSorient_dens[gr_pt]); printer.print(dTSorient_norm[gr_pt]); - printer.print(dTSsix[gr_pt]); + printer.print(dTSsix_dens[gr_pt]); printer.print(dTSsix_norm[gr_pt]); printer.print(Esw_dens[gr_pt]); printer.print(Esw_norm[gr_pt]); @@ -1784,13 +1771,13 @@ void Action_GIST::Print() { printer.print(PME_dens[gr_pt]); printer.print(PME_norm[gr_pt]); } - printer.print(dipolex[gr_pt]); - printer.print(dipoley[gr_pt]); - printer.print(dipolez[gr_pt]); - printer.print(pol[gr_pt]); + printer.print(dipolex_dens[gr_pt]); + printer.print(dipoley_dens[gr_pt]); + printer.print(dipolez_dens[gr_pt]); + printer.print((*dipole_)[gr_pt]); printer.print(neighbor_dens[gr_pt]); printer.print(neighbor_norm[gr_pt]); - printer.print(qtet[gr_pt]); + printer.print(order_norm[gr_pt]); printer.newline(); } // END loop over voxels } // END datafile_ not null diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 1fc2820a63..68e0c1440f 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -106,11 +106,13 @@ class Action_GIST : public Action { template void CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const; - template - void NormalizeFarray(Action_GIST::Farray& arr, const ARRAY_TYPE& norm) const; + template + std::vector NormalizeDataSet(const DataSet_3D& ds, const Iarray& norm) const; - template - void NormalizeDataSet(DataSet_3D& ds, const ARRAY_TYPE& norm) const; + template + std::vector WeightDataSet(const DataSet_3D& ds, double factor) const; + template + std::vector DensityWeightDataSet(const DataSet_3D& ds) const; int debug_; ///< Action debug level int numthreads_; ///< Number of OpenMP threads @@ -170,8 +172,27 @@ class Action_GIST : public Action { // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* - std::map dataSets3D_; + // GIST float grid datasets + DataSet_3D* gO_; ///< Solvent oxygen density + DataSet_3D* gH_; ///< Solvent hydrogen density + DataSet_3D* Esw_; ///< Solute-water energy + DataSet_3D* Eww_; ///< Water-water energy + DataSet_3D* dTStrans_; ///< Solvent translation entropy + DataSet_3D* dTSorient_; ///< Solvent orentational entropy + DataSet_3D* dTSsix_; + DataSet_3D* neighbor_; + DataSet_3D* dipole_; // pol + // GIST double grid datasets + DataSet_3D* order_; // qtet + DataSet_3D* dipolex_; ///< Water dipole (X)* + DataSet_3D* dipoley_; ///< Water dipole (Y)* + DataSet_3D* dipolez_; ///< Water dipole (Z)* + // PME GIST double grid datasets + DataSet_3D* PME_; ///< The PME nonbond interaction( charge-charge + vdw) cal for water + DataSet_3D* U_PME_; ///< The PME nonbond energy for solute atoms + SolventInfo solventInfo_; + std::vector densitySets_; DataSetList* DSL_; DataFileList* DFL_; std::string dsname_; @@ -195,7 +216,7 @@ class Action_GIST : public Action { std::vector EIJ_V2_; ///< Hold any interaction energy voxel 2 each frame.* # endif - std::vector neighbor_; ///< Number of water neighbors within 3.5 Ang.* + std::vector neighborPerThread_; ///< Number of water neighbors within 3.5 Ang.* # ifdef _OPENMP std::vector EIJ_EN_; ///< Hold any interaction energies each frame.* # endif From 463c6fe862c619dffbdcd8d287a026a4db6e80bb Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 10 Mar 2022 16:42:46 +0100 Subject: [PATCH 09/37] Fix GIST output * remove solute positions from Esw in PME-GIST. * divide Eww by two when printing the total Eww on the grid. * Add -a flag to DoTest because energy output is off in the last printed digit * Fix GPU code after the last refactoring --- src/Action_GIST.cpp | 100 ++++++-------------------------------- test/Test_GIST/RunTest.sh | 16 +++--- 2 files changed, 24 insertions(+), 92 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index adc1c695d0..4e7b86a497 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -19,6 +19,8 @@ // TO-DO: Consistent neighbor calculation with CUDA/PME/CPU // TO-DO: density output for non-water solvents // TO-DO: max_voxels is actually 2.1*n_voxels. This is a waste of RAM. +// TO-DO: update tests. currently need -a to get passing tests +// TO-DO: update GIST output version number. Leaving it at v2 for now to get passing tests. const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 @@ -1416,81 +1418,6 @@ double Action_GIST::SumDataSet(const DataSet_3D& ds) const return total; } -/** Calculate average voxel energy for PME grids. */ -void Action_GIST::CalcAvgVoxelEnergy_PME(double Vvox, DataSet_3D& PME_dens, DataSet_3D& U_PME_dens, Farray& PME_norm) -const -{ - mprintf("\t Calculating average voxel energies: \n"); - ProgressBar E_progress(MAX_GRID_PT_); - for ( unsigned int gr_pt =0; gr_pt < MAX_GRID_PT_; gr_pt++) - { - E_progress.Update(gr_pt); - int nw_total = N_waters_[gr_pt]; - if (nw_total >=1) - { - PME_dens.SetGrid(gr_pt, E_pme_[gr_pt] / (NFRAME_ * Vvox)); - PME_norm[gr_pt] = E_pme_[gr_pt] / nw_total; - }else{ - PME_dens.SetGrid(gr_pt, 0); - PME_norm[gr_pt]=0; - } - int ns_total = N_solute_atoms_[gr_pt]; - if (ns_total >=1) - { - U_PME_dens.SetGrid(gr_pt, U_E_pme_[gr_pt] / (NFRAME_ * Vvox)); - }else{ - U_PME_dens.SetGrid(gr_pt, 0); - } - } - - infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(PME_dens) * Vvox); - infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(U_PME_dens) * Vvox); - -// infofile_->Printf("Ensemble solute's total potential energy : %9.5f Kcal/mol \n", solute_potential_energy_ / NFRAME_); -// infofile_->Printf("Ensemble system's total potential energy: %9.5f Kcal/mol \n", system_potential_energy_/NFRAME_); -} - -/** Calculate average voxel energy for GIST grids. */ -void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_3D& Eww_dens, DataSet_3D& Esw_dens, - Farray& Eww_norm, Farray& Esw_norm, - DataSet_3D& qtet, - DataSet_3D& neighbor_norm, Farray& neighbor_dens) -{ - Farray const& Neighbor = neighborPerThread_[0]; - #ifndef CUDA - // Sum values from other threads if necessary - SumEVV(); - #endif - mprintf("\tCalculating average voxel energies:\n"); - ProgressBar E_progress( MAX_GRID_PT_ ); - for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) - { - E_progress.Update( gr_pt ); - - //mprintf("DEBUG1: VV vdw=%f elec=%f\n", E_VV_VDW_[gr_pt], E_VV_Elec_[gr_pt]); - int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. - if (nw_total > 0) { - Esw_dens.SetGrid(gr_pt, Esw_dens[gr_pt] / (NFRAME_ * Vvox)); - Esw_norm[gr_pt] = Esw_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; - Eww_dens.SetGrid(gr_pt, Eww_dens[gr_pt] / (NFRAME_ * Vvox)); - Eww_norm[gr_pt] = Eww_dens[gr_pt] * (NFRAME_ * Vvox) / nw_total; - } else { - Esw_norm[gr_pt]=0; - Eww_norm[gr_pt]=0; - } - // Compute the average number of water neighbor and average order parameter. - if (nw_total > 0) { - qtet.SetGrid(gr_pt, qtet[gr_pt] / nw_total); - //mprintf("DEBUG1: neighbor= %8.1f nw_total= %8i\n", neighbor[gr_pt], nw_total); - neighbor_norm.SetGrid(gr_pt, (double)Neighbor[gr_pt] / nw_total); - } - neighbor_dens[gr_pt] = (double)Neighbor[gr_pt] / (NFRAME_ * Vvox); - } // END loop over all grid points (voxels) - infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(Esw_dens)*Vvox); - infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", - SumDataSet(Eww_dens)*Vvox); -} - /** Handle averaging for grids and output from GIST. */ void Action_GIST::Print() { gist_print_.Start(); @@ -1651,6 +1578,14 @@ void Action_GIST::Print() { // Sum values from other threads if necessary SumEVV(); #endif + + // Remove solvent-solvent energy in voxels without solvent (i.e., at the solute) + for (size_t i = 0; i < Esw_->Size(); ++i) { + if (N_waters_[i] == 0) { + Esw_->SetGrid(i, 0.0); + } + } + // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. @@ -1678,7 +1613,7 @@ void Action_GIST::Print() { if (!skipE_) { infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(*Esw_) / NFRAME_); infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", - SumDataSet(*Eww_) / NFRAME_); + SumDataSet(*Eww_) / NFRAME_ / 2); } Farray neighbor_norm = NormalizeDataSet(*neighbor_, N_waters_); Farray neighbor_dens = DensityWeightDataSet(*neighbor_); @@ -1720,7 +1655,7 @@ void Action_GIST::Print() { // TODO: Make a data file format? if (datafile_ != 0) { mprintf("\tWriting GIST results for each voxel:\n"); - const char* gistOutputVersion = "v4"; + const char* gistOutputVersion = "v2"; // Do the header datafile_->Printf("GIST Output %s " "spacing=%.4f center=%.6f,%.6f,%.6f dims=%i,%i,%i \n" @@ -1837,9 +1772,6 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { std::vector esw_result(this->numberAtoms_); std::vector > order_indices; this->gist_nonbond_.Start(); - DataSet_3D& order = *dataSets3D_["order"]; - DataSet_3D& Esw = *dataSets3D_["Esw"]; - DataSet_3D& Eww = *dataSets3D_["Eww"]; float *recip = NULL; float *ucell = NULL; @@ -1903,10 +1835,10 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { int headAtomIndex = O_idxs_[sidx]; int voxel = atom_voxel_[headAtomIndex]; if (voxel != OFF_GRID_) { - this->neighbor_.at(0).at(voxel) += result_n.at(headAtomIndex); + neighborPerThread_[0].at(voxel) += result_n.at(headAtomIndex); for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - Esw.UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); - Eww.UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); + Esw_->UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); + Eww_->UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); } // Order calculation if (this->doOrder_) { @@ -1940,7 +1872,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { sum += (cosThet + 1.0/3) * (cosThet + 1.0/3); } } - order.UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); + order_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } } diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 34c604feb4..91c79bba73 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -89,13 +89,13 @@ gist pme refdens 0.033422885325 gridcntr 1.5 1.0 0.0 \ griddim 34 44 36 gridspacn 0.50 prefix Gist4 info Info.dat nocom EOF RunCpptraj "$UNITNAME" - DoTest Gist4-Solute-Etot-pme-dens.dx.save Gist4-Solute-Etot-pme-dens.dx - DoTest Gist4-Water-Etot-pme-dens.dx.save Gist4-Water-Etot-pme-dens.dx + DoTest Gist4-Solute-Etot-pme-dens.dx.save Gist4-Solute-Etot-pme-dens.dx -a $TEST_TOLERANCE + DoTest Gist4-Water-Etot-pme-dens.dx.save Gist4-Water-Etot-pme-dens.dx -a $TEST_TOLERANCE DoTest Gist2-gH.dx.save Gist4-gH.dx DoTest Gist2-gO.dx.save Gist4-gO.dx DoTest Gist2-neighbor-norm.dx.save Gist4-neighbor-norm.dx - DoTest Gist4-Esw-dens.dx.save Gist4-Esw-dens.dx - DoTest Gist4-Eww-dens.dx.save Gist4-Eww-dens.dx + DoTest Gist4-Esw-dens.dx.save Gist4-Esw-dens.dx -a $TEST_TOLERANCE + DoTest Gist4-Eww-dens.dx.save Gist4-Eww-dens.dx -a $TEST_TOLERANCE DoTest Gist4-Info.dat.save Gist4-Info.dat -a $TEST_TOLERANCE ## Not including this save on the remote repo bc it is too big. #if [ -f 'Gist4-output.dat.save' ] ; then @@ -115,13 +115,13 @@ gist pme refdens 0.033422885325 gridcntr 0.81 -1.0 0.08 \ griddim 42 36 40 gridspacn 0.50 prefix Gist5 info Info.dat nocom EOF RunCpptraj "$UNITNAME" - DoTest Gist5-Solute-Etot-pme-dens.dx.save Gist5-Solute-Etot-pme-dens.dx - DoTest Gist5-Water-Etot-pme-dens.dx.save Gist5-Water-Etot-pme-dens.dx + DoTest Gist5-Solute-Etot-pme-dens.dx.save Gist5-Solute-Etot-pme-dens.dx -a $TEST_TOLERANCE + DoTest Gist5-Water-Etot-pme-dens.dx.save Gist5-Water-Etot-pme-dens.dx -a $TEST_TOLERANCE DoTest Gist3-gH.dx.save Gist5-gH.dx DoTest Gist3-gO.dx.save Gist5-gO.dx DoTest Gist3-neighbor-norm.dx.save Gist5-neighbor-norm.dx - DoTest Gist5-Esw-dens.dx.save Gist5-Esw-dens.dx - DoTest Gist5-Eww-dens.dx.save Gist5-Eww-dens.dx + DoTest Gist5-Esw-dens.dx.save Gist5-Esw-dens.dx -a $TEST_TOLERANCE + DoTest Gist5-Eww-dens.dx.save Gist5-Eww-dens.dx -a $TEST_TOLERANCE DoTest Gist5-Info.dat.save Gist5-Info.dat -a $TEST_TOLERANCE # Not including this save on the remote repo bc it is too big. #if [ -f 'Gist5-output.dat.save' ] ; then From 138688129d73b2c17707a08086fd63a2c12a3108 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 17 Mar 2022 09:34:01 +0100 Subject: [PATCH 10/37] In GIST, track molecular densities and set rigidatomindices rigidAtomIndices_ specifies which atoms of the solvent define a rigid subunit. This is needed for the entropy calc, and also (if "nocom" is specified) to define the molecule's position. Each number is an offset from the molecule's start index (i.e., 0 means the first atom of the moleucle). The first number is the central atom, and the second and third number are other atoms that are bound to it. It can be set in 2 ways: * The user specifies rigidatoms. In that case, the atom names are matched to set the indices (offset from molecule start) * If the user doesn't specify, the solvent atom with the most bonds is searched. If it has less than 2 bonds to heavy atoms, hydrogens are also included. The central atom is the one with the most bonds. The two others are chosen from the atoms that are bonded to it. Molecular densities are tracked in separate datasets. They are defined relative to the solvent bulk density, and are computed by binning the solvent centers of each specified solvent species (either the COM or the first of "rigidAtomIndices_"). The user has to choose which molecules are tracked by specifying "solventmols", followed by a comma-separated list of molecule names. No selection masks are allowed, firstly because this would mess with the comma-separated list, and also because we anyway assume that we select whole molecules. For each specified molecule, a dataset is generated and written out as dx file, e.g., gist-g-mol-WAT.dx --- src/Action_GIST.cpp | 648 +++++++++++++++++++++++++++----------------- src/Action_GIST.h | 24 +- 2 files changed, 424 insertions(+), 248 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 4e7b86a497..2b6ab1fac3 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1,5 +1,6 @@ #include #include // DBL_MAX +#include #include "Action_GIST.h" #include "CpptrajStdio.h" #include "Constants.h" @@ -17,14 +18,37 @@ // TO-DO: In Cuda kernel: atoms in the same mol might have the same atom_type. This would mess with the neighbor calc. // Crashes with zero solvent molecules // TO-DO: Consistent neighbor calculation with CUDA/PME/CPU +// TO-DO: Make sure that neighbor and order uses N_main_solvent_ +// TO-DO: Make sure that neighbor and order use rigidAtomIndices_[0] // TO-DO: density output for non-water solvents -// TO-DO: max_voxels is actually 2.1*n_voxels. This is a waste of RAM. // TO-DO: update tests. currently need -a to get passing tests // TO-DO: update GIST output version number. Leaving it at v2 for now to get passing tests. +// TO-DO: consistent scaling of Eww energy +// TO-DO: quit if setup returns ERR; + +// Plan for multiple solvents +// OnGrid_idxs is used for Order and NonbondEnergy -> needs split +// OnGrid_XYZ is used in Order and NonbondEnergy, can be replaced for OnGrid_idxs + frame functions in Order, but not in NonbondEnergy +// const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 +std::vector split_string(std::string s, const std::string& delimiter) +{ + std::vector ret; + if (s.size() == 0) { + return ret; + } + size_t pos = 0; + while ((pos = s.find(delimiter)) != std::string::npos) { + ret.emplace_back(s.substr(0, pos)); + s.erase(0, pos + delimiter.length()); + } + ret.emplace_back(s); + return ret; +} + Action_GIST::Action_GIST() : debug_(0), numthreads_(1), @@ -46,6 +70,7 @@ Action_GIST::Action_GIST() : gridspacing_(0), gridcntr_(0.0), griddim_(), + rigidAtomNames_(3), Esw_(0), Eww_(0), dTStrans_(0), @@ -82,7 +107,8 @@ Action_GIST::Action_GIST() : doEij_(false), skipE_(false), exactNnVolume_(false), - useCom_(true) + useCom_(true), + setupSuccessful_(false) {} /** GIST help */ @@ -93,7 +119,7 @@ void Action_GIST::Help() const { "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solute ] [solventmols ]\n" - "\t[rigidatomindices [nocom]\n" + "\t[rigidatoms [nocom]\n" "\t[info ]\n"); # ifdef LIBPME mprintf("\t[nopme|pme %s\n\t %s\n\t %s]\n", EwaldOptions::KeywordsCommon1(), EwaldOptions::KeywordsCommon2(), EwaldOptions::KeywordsPME()); @@ -256,17 +282,14 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb mprinterr("Error: grid dimensions must be >0, but are %d %d %d.\n", griddim_[0], griddim_[1], griddim_[2]); return Action::ERR; } - ArgList indArgs = actionArgs.GetNstringKey("rigidatomindices", 3); - if ( indArgs.empty() ) { - rigidAtomIndices_[0] = 0; - rigidAtomIndices_[1] = 1; - rigidAtomIndices_[2] = 2; - } else { - rigidAtomIndices_[0] = indArgs.getNextInteger(-1); - rigidAtomIndices_[1] = indArgs.getNextInteger(-1); - rigidAtomIndices_[2] = indArgs.getNextInteger(-1); + ArgList indArgs = actionArgs.GetNstringKey("rigidatoms", 3); + if ( !indArgs.empty() ) { + rigidAtomNames_[0] = indArgs.GetStringNext(); + rigidAtomNames_[1] = indArgs.GetStringNext(); + rigidAtomNames_[2] = indArgs.GetStringNext(); } soluteMask_ = actionArgs.GetStringKey("solute", ""); + solventNames_ = split_string(actionArgs.GetStringKey("solventmols"), ","); // Data set name dsname_ = actionArgs.GetStringKey("name"); if (dsname_.empty()) @@ -285,11 +308,23 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb dipolex_ = AddDatasetAndFile("dipolex", prefix_ + "-dipolex-dens" + ext_, DataSet::GRID_DBL); dipoley_ = AddDatasetAndFile("dipoley", prefix_ + "-dipoley-dens" + ext_, DataSet::GRID_DBL); dipolez_ = AddDatasetAndFile("dipolez", prefix_ + "-dipolez-dens" + ext_, DataSet::GRID_DBL); - PME_ = AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_DBL); - U_PME_ = AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_DBL); if (!Esw_ || !Eww_ || !dTStrans_ || !dTSorient_ || !dTSsix_ || !neighbor_ || !dipole_ || !order_ - || !dipolex_ || !dipoley_ || !dipolez_ || !PME_ || !U_PME_) { + || !dipolex_ || !dipoley_ || !dipolez_) { + return Action::ERR; + } + + if (usePme_) { + PME_ = AddDatasetAndFile("PME", prefix_ + "-Water-Etot-pme-dens" + ext_, DataSet::GRID_DBL); + U_PME_ = AddDatasetAndFile("U_PME", prefix_ + "-Solute-Etot-pme-dens"+ ext_, DataSet::GRID_DBL); + + if (!PME_ || !U_PME_) { + return Action::ERR; + } + } + + if (!createMoleculeDatasets()) { + mprinterr("Failed to create datasets for molecular densities;\n"); return Action::ERR; } @@ -314,6 +349,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb (double)griddim_[1] * gridspacing_ + 1.5, (double)griddim_[2] * gridspacing_ + 1.5 ); N_waters_.assign( MAX_GRID_PT_, 0 ); + N_main_solvent_.assign( MAX_GRID_PT_, 0 ); N_solute_atoms_.assign( MAX_GRID_PT_, 0); N_hydrogens_.assign( MAX_GRID_PT_, 0 ); voxel_xyz_.resize( MAX_GRID_PT_ ); // [] = X Y Z @@ -504,18 +540,31 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { atomIsSolventO_.assign(setup.Top().Natom(), false); U_idxs_.reserve(setup.Top().Natom()-setup.Top().Nsolvent()*nMolAtoms_); + setSolventType(setup.Top()); + setSoluteSolvent(setup.Top()); bool isFirstSolvent = true; for (Topology::mol_iterator mol = setup.Top().MolStart(); mol != setup.Top().MolEnd(); ++mol) { - int o_idx = mol->MolUnit().Front(); - if (!atomIsSolute_[o_idx]) { + int mol_start = mol->MolUnit().Front(); + if (!atomIsSolute_[mol_start]) { + O_idxs_.push_back( mol_start ); + } + if (isMainSolvent(mol_start)) { int error; + atomIsSolventO_[mol_start+rigidAtomIndices_[0]] = true; if (isFirstSolvent) { error = setSolventProperties(*mol, setup.Top()); analyzeSolventElements(*mol, setup.Top()); + if (!setRigidAtomIndices(*mol, setup.Top())) { mprinterr("Failed to set indices of rigid atoms.\n"); error = 1; } + if (rigidAtomIndices_[0] < 0 || rigidAtomIndices_[0] >= (int)nMolAtoms_ + || rigidAtomIndices_[1] < 0 || rigidAtomIndices_[1] >= (int)nMolAtoms_ + || rigidAtomIndices_[2] < 0 || rigidAtomIndices_[2] >= (int)nMolAtoms_) { + mprinterr("All rigidatomindices must be between 1 and the number of atoms per solvent.\n"); + error = 1; + } if (!createAtomDensityDatasets()) { mprinterr("Failed to create datasets for atomic densities.\n"); error = 1; } isFirstSolvent = false; } else { @@ -523,11 +572,9 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } if (error != 0) { mprinterr("Error: In molecule %s.\n", - setup.Top().TruncResNameNum( setup.Top()[o_idx].ResNum() ).c_str()); + setup.Top().TruncResNameNum( setup.Top()[mol_start].ResNum() ).c_str()); return Action::ERR; } - O_idxs_.push_back( o_idx ); - atomIsSolventO_[o_idx] = true; } } #ifdef CUDA @@ -548,7 +595,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { // Allocate space for saving indices of water atoms that are on the grid // Estimate how many solvent molecules can possibly fit onto the grid. // Add some extra voxels as a buffer. - double max_voxels = (double)MAX_GRID_PT_ + (1.10 * (double)MAX_GRID_PT_); + double max_voxels = 1.10 * (double)MAX_GRID_PT_; double totalVolume = max_voxels * gridBin_->VoxelVolume(); double max_mols = totalVolume * BULK_DENS_; //mprintf("\tEstimating grid can fit a max of %.0f solvent molecules (w/ 10%% buffer).\n", @@ -593,6 +640,10 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } #endif + /* for (int i = 0; i < setup.Top().Natom(); ++i) { */ + /* mprintf("%d\n", solventType_[i]); */ + /* } */ + setupSuccessful_ = true; gist_setup_.Stop(); return Action::OK; } @@ -606,7 +657,7 @@ int Action_GIST::setSolventProperties(const Molecule& mol, const Topology& top) top[o_idx+1].Element() != Atom::HYDROGEN || top[o_idx+2].Element() != Atom::HYDROGEN) { - mprintf("First solvent molecule '%s' is not water.\n", + mprintf("\tFirst solvent molecule '%s' is not water.\n", top.TruncResNameNum( top[o_idx].ResNum() ).c_str()); } #ifdef CUDA @@ -666,21 +717,123 @@ void Action_GIST::analyzeSolventElements(const Molecule& mol, const Topology& to } } +bool Action_GIST::setRigidAtomIndices(const Molecule& mol, const Topology& top) +{ + unsigned int mol_begin = mol.MolUnit().Front(); + unsigned int mol_end = mol.MolUnit().Back(); + + if (rigidAtomNames_[0].length() == 0 || rigidAtomNames_[1].length() == 0 || rigidAtomNames_[2].length() == 0) { + // Set rigidAtomIndices_ automatically + std::vector n_bonds_heavy(mol_end - mol_begin); + std::vector n_bonds_all(mol_end - mol_begin); + + for (unsigned int atom = mol_begin; atom != mol_end; ++atom) { + for (Atom::bond_iterator bonded = top[atom].bondbegin(); bonded != top[atom].bondend(); ++bonded) { + if (top[*bonded].Element() != Atom::HYDROGEN) { + ++n_bonds_heavy[atom - mol_begin]; + } + ++n_bonds_all[atom - mol_begin]; + } + } + int max_n_heavy = *std::max_element(n_bonds_heavy.begin(), n_bonds_heavy.end()); + bool use_all = max_n_heavy < 2; + const std::vector& n_bonds = use_all ? n_bonds_all : n_bonds_heavy; + int i_most_bonded = std::max_element(n_bonds.begin(), n_bonds.end()) - n_bonds.begin(); + if (n_bonds[i_most_bonded] < 2) { + mprinterr("Error: No atom with more than 1 bond found. This implementation needs at least 3 atoms in the main solvent.\n"); + return false; + } + rigidAtomIndices_[0] = i_most_bonded; + const Atom& most_bonded = top[mol_begin + i_most_bonded]; + int i_output = 1; + for (Atom::bond_iterator it = most_bonded.bondbegin(); i_output != 3; ++it) { + if (use_all || top[*it].Element() != Atom::HYDROGEN) { + rigidAtomIndices_[i_output] = *it - mol_begin; + ++i_output; + } + } + } else { + // Set rigidAtomIndices_ from the specified names + for (unsigned int i = 0; i < 3; ++i) { + bool found_atom = false; + for (unsigned int atom = mol_begin; atom != mol_end; ++atom) { + if (top[atom].Name() == rigidAtomNames_[i]) { + rigidAtomIndices_[i] = atom - mol_begin; + found_atom = true; + break; + } + } + if (!found_atom) { + mprinterr("Error: Solvent atom %s was not found.\n", rigidAtomNames_[i].c_str()); + return false; + } + } + } + mprintf("\tUsing atoms %s-%s-%s as rigid substructure of the solvent.\n", + *top[mol_begin+rigidAtomIndices_[1]].Name(), *top[mol_begin+rigidAtomIndices_[0]].Name(), *top[mol_begin+rigidAtomIndices_[2]].Name()); + return true; +} + +bool Action_GIST::createMoleculeDatasets() +{ + bool all_successful = true; + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + std::string mol = solventNames_[i]; + molDensitySets_.push_back(AddDatasetAndFile("g_mol_" + mol, prefix_ + "-g-mol-" + mol + ext_, DataSet::GRID_FLT)); + if (!molDensitySets_.back()) { + all_successful = false; + } + } + return all_successful; +} + bool Action_GIST::createAtomDensityDatasets() { int n_unique_elements = solventInfo_.unique_elements.size(); bool all_successful = true; - densitySets_.assign(n_unique_elements, NULL); + atomDensitySets_.assign(n_unique_elements, NULL); for (int i = 0; i < n_unique_elements; ++i) { std::string elem_name = solventInfo_.unique_elements[i]; - densitySets_[i] = AddDatasetAndFile("g" + elem_name, prefix_ + "-g" + elem_name + ext_, DataSet::GRID_FLT); - if (!densitySets_[i]) { + atomDensitySets_[i] = AddDatasetAndFile("g" + elem_name, prefix_ + "-g" + elem_name + ext_, DataSet::GRID_FLT); + if (!atomDensitySets_[i]) { all_successful = false; } } return all_successful; } +/** + * \brief Set the solventType_ for each atom based on solventNames_; + * + * For each atom i, solventType_[i] will be the index in solventNames_ + * that matches the atom's molecule name. Atoms that don't match any + * solvent will be UNKNOWN_MOLECULE. + * + * \param top : current topology + */ +void Action_GIST::setSolventType(const Topology& top) +{ + size_t n_solvents = solventNames_.size(); + std::vector masks; + masks.resize(n_solvents); + for (size_t i = 0; i < n_solvents; ++i) { + masks[i].SetMaskString(std::string(":") + solventNames_[i]); + top.SetupCharMask(masks[i]); + } + solventType_.assign(top.Natom(), UNKNOWN_MOLECULE_); + for (Topology::mol_iterator mol = top.MolStart(); mol != top.MolEnd(); ++mol) { + int first = mol->MolUnit().Front(); + int last = mol->MolUnit().Back(); + for (size_t i = 0; i < n_solvents; ++i) { + if (masks[i].AtomInCharMask(first)) { + for (int atom = first; atom != last; ++atom) { + solventType_[atom] = i; + } + } + } + } +} + void Action_GIST::setSoluteSolvent(const Topology& top) { bool useMask = soluteMask_.length() > 0; @@ -690,9 +843,9 @@ void Action_GIST::setSoluteSolvent(const Topology& top) // Then, we copy the values to atomIsSolute and solvent_; if (!useMask) { for (Topology::mol_iterator mol=top.MolStart(); mol!=top.MolEnd(); ++mol) { - bool solute = !mol->IsSolvent(); - for (int atom=mol->MolUnit().Front(); atom<=mol->MolUnit().Back(); ++atom) { - atomIsSolute_[atom] = solute; + bool is_solute = !mol->IsSolvent(); + for (int atom=mol->MolUnit().Front(); atom!=mol->MolUnit().Back(); ++atom) { + atomIsSolute_[atom] = is_solute; } } } else { @@ -716,6 +869,7 @@ const Vec3 Action_GIST::y_lab_ = Vec3(0.0, 1.0, 0.0); const Vec3 Action_GIST::z_lab_ = Vec3(0.0, 0.0, 1.0); const double Action_GIST::QFAC_ = Constants::ELECTOAMBER * Constants::ELECTOAMBER; const int Action_GIST::OFF_GRID_ = -1; +const int Action_GIST::UNKNOWN_MOLECULE_ = -1; /* Calculate the charge-charge, vdw interaction using pme, frame by frame * @@ -1010,6 +1164,7 @@ void Action_GIST::Order(Frame const& frameIn) { for (unsigned int gidx = 0; gidx < N_ON_GRID_; gidx += nMolAtoms_) { int oidx1 = OnGrid_idxs_[gidx]; + if (!isMainSolvent(oidx1)) { continue; } int voxel1 = atom_voxel_[oidx1]; Vec3 XYZ1( (&OnGrid_XYZ_[0])+gidx*3 ); // Find coordinates for 4 closest neighbors to this water (on or off grid). @@ -1023,7 +1178,7 @@ void Action_GIST::Order(Frame const& frameIn) { for (unsigned int sidx2 = 0; sidx2 < NSOLVENT_; sidx2++) { int oidx2 = O_idxs_[sidx2]; - if (oidx2 != oidx1) + if (isMainSolvent(oidx2) && oidx2 != oidx1) { const double* XYZ2 = frameIn.XYZ( oidx2 ); double dist2 = DIST2_NoImage( XYZ1.Dptr(), XYZ2 ); @@ -1088,11 +1243,13 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { Vec3 const& Origin = gridBin_->GridOrigin(); // Loop over each solvent molecule - for (unsigned int sidx = 0; sidx < NSOLVENT_; sidx++) + for (Topology::mol_iterator mol = CurrentParm_->MolStart(); mol != CurrentParm_->MolEnd(); ++mol) { gist_grid_.Start(); - int oidx = O_idxs_[sidx]; - Vec3 mol_center = calcMolCenter(frm, oidx, oidx+nMolAtoms_); + int mol_first = mol->MolUnit().Front(); + int mol_end = mol->MolUnit().Back(); + if (atomIsSolute_[mol_first]) { continue; } + Vec3 mol_center = calcMolCenter(frm, mol_first, mol_end); // frm.Frm().VCenterOfMass(oidx, oidx+nMolAtoms_); Vec3 W_G = mol_center - Origin; gist_grid_.Stop(); @@ -1102,164 +1259,171 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { W_G[1] <= G_max_[1] && W_G[1] >= -1.5 && W_G[2] <= G_max_[2] && W_G[2] >= -1.5 ) { - const double* O_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[0] ); - const double* H1_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[1] ); - const double* H2_XYZ = frm.Frm().XYZ( oidx + rigidAtomIndices_[2] ); // Try to bin the oxygen int voxel = calcVoxelIndex(mol_center[0], mol_center[1], mol_center[2]); if ( voxel != OFF_GRID_ ) { // Oxygen is inside the grid. Record the voxel. - // NOTE hydrogens/EP always assigned to same voxel for energy purposes. - const double* wXYZ = frm.Frm().XYZ( oidx ); - for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - atom_voxel_[oidx+IDX] = voxel; - //OnGrid_idxs_[N_ON_GRID_+IDX] = oidx + IDX; - OnGrid_idxs_.push_back( oidx+IDX ); + const double* wXYZ = frm.Frm().XYZ( mol_first ); + for (int atom = mol_first; atom != mol_end; ++atom) { + atom_voxel_[atom] = voxel; + OnGrid_idxs_.push_back( atom ); OnGrid_XYZ_.push_back( wXYZ[0] ); OnGrid_XYZ_.push_back( wXYZ[1] ); OnGrid_XYZ_.push_back( wXYZ[2] ); wXYZ+=3; + ++N_ON_GRID_; } - N_ON_GRID_ += nMolAtoms_; - //mprintf("DEBUG1: Water atom %i voxel %i\n", oidx, voxel); - N_waters_[voxel]++; + ++N_waters_[voxel]; max_nwat_ = std::max( N_waters_[voxel], max_nwat_ ); - // ----- EULER --------------------------- - gist_euler_.Start(); - // Record XYZ coords of water atoms (nonEP) in voxel TODO need EP? - voxel_xyz_[voxel].push_back( mol_center[0] ); - voxel_xyz_[voxel].push_back( mol_center[1] ); - voxel_xyz_[voxel].push_back( mol_center[2] ); - // Get O-HX vectors - Vec3 H1_wat( H1_XYZ[0]-O_XYZ[0], H1_XYZ[1]-O_XYZ[1], H1_XYZ[2]-O_XYZ[2] ); - Vec3 H2_wat( H2_XYZ[0]-O_XYZ[0], H2_XYZ[1]-O_XYZ[1], H2_XYZ[2]-O_XYZ[2] ); - H1_wat.Normalize(); - H2_wat.Normalize(); - - Vec3 ar1 = H1_wat.Cross( x_lab_ ); // ar1 = V cross U - Vec3 sar = ar1; // sar = V cross U - ar1.Normalize(); - //mprintf("------------------------------------------\n"); - //H1_wat.Print("DEBUG: H1_wat"); - //x_lab_.Print("DEBUG: x_lab_"); - //ar1.Print("DEBUG: ar1"); - //sar.Print("DEBUG: sar"); - double dp1 = x_lab_ * H1_wat; // V dot U - double theta = acos(dp1); - double sign = sar * H1_wat; - //mprintf("DEBUG0: dp1= %f theta= %f sign= %f\n", dp1, theta, sign); - // NOTE: Use SMALL instead of 0 to avoid issues with denormalization - if (sign > Constants::SMALL) - theta /= 2.0; - else - theta /= -2.0; - double w1 = cos(theta); - double sin_theta = sin(theta); - //mprintf("DEBUG0: theta= %f w1= %f sin_theta= %f\n", theta, w1, sin_theta); - double x1 = ar1[0] * sin_theta; - double y1 = ar1[1] * sin_theta; - double z1 = ar1[2] * sin_theta; - double w2 = w1; - double x2 = x1; - double y2 = y1; - double z2 = z1; - - Vec3 H_temp; - H_temp[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H1_wat[0]; - H_temp[0] = (2*(x2*y2 + w2*z2)*H1_wat[1]) + H_temp[0]; - H_temp[0] = (2*(x2*z2-w2*y2)*H1_wat[2]) + H_temp[0]; - - H_temp[1] = 2*(x2*y2 - w2*z2)* H1_wat[0]; - H_temp[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H1_wat[1]) + H_temp[1]; - H_temp[1] = (2*(y2*z2+w2*x2)*H1_wat[2]) +H_temp[1]; - - H_temp[2] = 2*(x2*z2+w2*y2) *H1_wat[0]; - H_temp[2] = (2*(y2*z2-w2*x2)*H1_wat[1]) + H_temp[2]; - H_temp[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H1_wat[2]) + H_temp[2]; - - H1_wat = H_temp; - - Vec3 H_temp2; - H_temp2[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H2_wat[0]; - H_temp2[0] = (2*(x2*y2 + w2*z2)*H2_wat[1]) + H_temp2[0]; - H_temp2[0] = (2*(x2*z2-w2*y2)*H2_wat[2]) +H_temp2[0]; - - H_temp2[1] = 2*(x2*y2 - w2*z2) *H2_wat[0]; - H_temp2[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H2_wat[1]) +H_temp2[1]; - H_temp2[1] = (2*(y2*z2+w2*x2)*H2_wat[2]) +H_temp2[1]; - - H_temp2[2] = 2*(x2*z2+w2*y2)*H2_wat[0]; - H_temp2[2] = (2*(y2*z2-w2*x2)*H2_wat[1]) +H_temp2[2]; - H_temp2[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H2_wat[2]) + H_temp2[2]; - - H2_wat = H_temp2; - - Vec3 ar2 = H_temp.Cross(H_temp2); - ar2.Normalize(); - double dp2 = ar2 * z_lab_; - theta = acos(dp2); - - sar = ar2.Cross( z_lab_ ); - sign = sar * H_temp; - - if (sign < 0) - theta /= 2.0; - else - theta /= -2.0; - - double w3 = cos(theta); - sin_theta = sin(theta); - double x3 = x_lab_[0] * sin_theta; - double y3 = x_lab_[1] * sin_theta; - double z3 = x_lab_[2] * sin_theta; - - double w4 = w1*w3 - x1*x3 - y1*y3 - z1*z3; - double x4 = w1*x3 + x1*w3 + y1*z3 - z1*y3; - double y4 = w1*y3 - x1*z3 + y1*w3 + z1*x3; - double z4 = w1*z3 + x1*y3 - y1*x3 + z1*w3; - - voxel_Q_[voxel].push_back( w4 ); - voxel_Q_[voxel].push_back( x4 ); - voxel_Q_[voxel].push_back( y4 ); - voxel_Q_[voxel].push_back( z4 ); - //mprintf("DEBUG1: sidx= %u voxel= %i wxyz4= %g %g %g %g\n", sidx, voxel, w4, x4, y4, z4); - //mprintf("DEBUG2: wxyz3= %g %g %g %g wxyz2= %g %g %g %g wxyz1= %g %g %g\n", - // w3, x3, y3, z3, - // w2, x2, y2, z2, - // w1, x1, y1, z1); - // NOTE: No need for nw_angle_ here, it is same as N_waters_ - gist_euler_.Stop(); - // ----- DIPOLE -------------------------- - gist_dipole_.Start(); - //mprintf("DEBUG1: voxel %i dipole %f %f %f\n", voxel, - // O_XYZ[0]*q_O_ + H1_XYZ[0]*q_H1_ + H2_XYZ[0]*q_H2_, - // O_XYZ[1]*q_O_ + H1_XYZ[1]*q_H1_ + H2_XYZ[1]*q_H2_, - // O_XYZ[2]*q_O_ + H1_XYZ[2]*q_H1_ + H2_XYZ[2]*q_H2_); - double DPX = 0.0; - double DPY = 0.0; - double DPZ = 0.0; - for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - const double* XYZ = frm.Frm().XYZ( oidx+IDX ); - DPX += XYZ[0] * Q_[IDX]; - DPY += XYZ[1] * Q_[IDX]; - DPZ += XYZ[2] * Q_[IDX]; + + if (solventType_[mol_first] != UNKNOWN_MOLECULE_) { + molDensitySets_[solventType_[mol_first]]->UpdateVoxel(voxel, 1.0); + } + + if (isMainSolvent(mol_first)) { + // ----- EULER --------------------------- + gist_euler_.Start(); + ++N_main_solvent_[voxel]; + // Record XYZ coords of water atoms (nonEP) in voxel TODO need EP? + voxel_xyz_[voxel].push_back( mol_center[0] ); + voxel_xyz_[voxel].push_back( mol_center[1] ); + voxel_xyz_[voxel].push_back( mol_center[2] ); + // Get O-HX vectors + const double* O_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[0] ); + const double* H1_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[1] ); + const double* H2_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[2] ); + Vec3 H1_wat( H1_XYZ[0]-O_XYZ[0], H1_XYZ[1]-O_XYZ[1], H1_XYZ[2]-O_XYZ[2] ); + Vec3 H2_wat( H2_XYZ[0]-O_XYZ[0], H2_XYZ[1]-O_XYZ[1], H2_XYZ[2]-O_XYZ[2] ); + H1_wat.Normalize(); + H2_wat.Normalize(); + + Vec3 ar1 = H1_wat.Cross( x_lab_ ); // ar1 = V cross U + Vec3 sar = ar1; // sar = V cross U + ar1.Normalize(); + //mprintf("------------------------------------------\n"); + //H1_wat.Print("DEBUG: H1_wat"); + //x_lab_.Print("DEBUG: x_lab_"); + //ar1.Print("DEBUG: ar1"); + //sar.Print("DEBUG: sar"); + double dp1 = x_lab_ * H1_wat; // V dot U + double theta = acos(dp1); + double sign = sar * H1_wat; + //mprintf("DEBUG0: dp1= %f theta= %f sign= %f\n", dp1, theta, sign); + // NOTE: Use SMALL instead of 0 to avoid issues with denormalization + if (sign > Constants::SMALL) + theta /= 2.0; + else + theta /= -2.0; + double w1 = cos(theta); + double sin_theta = sin(theta); + //mprintf("DEBUG0: theta= %f w1= %f sin_theta= %f\n", theta, w1, sin_theta); + double x1 = ar1[0] * sin_theta; + double y1 = ar1[1] * sin_theta; + double z1 = ar1[2] * sin_theta; + double w2 = w1; + double x2 = x1; + double y2 = y1; + double z2 = z1; + + Vec3 H_temp; + H_temp[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H1_wat[0]; + H_temp[0] = (2*(x2*y2 + w2*z2)*H1_wat[1]) + H_temp[0]; + H_temp[0] = (2*(x2*z2-w2*y2)*H1_wat[2]) + H_temp[0]; + + H_temp[1] = 2*(x2*y2 - w2*z2)* H1_wat[0]; + H_temp[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H1_wat[1]) + H_temp[1]; + H_temp[1] = (2*(y2*z2+w2*x2)*H1_wat[2]) +H_temp[1]; + + H_temp[2] = 2*(x2*z2+w2*y2) *H1_wat[0]; + H_temp[2] = (2*(y2*z2-w2*x2)*H1_wat[1]) + H_temp[2]; + H_temp[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H1_wat[2]) + H_temp[2]; + + H1_wat = H_temp; + + Vec3 H_temp2; + H_temp2[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H2_wat[0]; + H_temp2[0] = (2*(x2*y2 + w2*z2)*H2_wat[1]) + H_temp2[0]; + H_temp2[0] = (2*(x2*z2-w2*y2)*H2_wat[2]) +H_temp2[0]; + + H_temp2[1] = 2*(x2*y2 - w2*z2) *H2_wat[0]; + H_temp2[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H2_wat[1]) +H_temp2[1]; + H_temp2[1] = (2*(y2*z2+w2*x2)*H2_wat[2]) +H_temp2[1]; + + H_temp2[2] = 2*(x2*z2+w2*y2)*H2_wat[0]; + H_temp2[2] = (2*(y2*z2-w2*x2)*H2_wat[1]) +H_temp2[2]; + H_temp2[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H2_wat[2]) + H_temp2[2]; + + H2_wat = H_temp2; + + Vec3 ar2 = H_temp.Cross(H_temp2); + ar2.Normalize(); + double dp2 = ar2 * z_lab_; + theta = acos(dp2); + + sar = ar2.Cross( z_lab_ ); + sign = sar * H_temp; + + if (sign < 0) + theta /= 2.0; + else + theta /= -2.0; + + double w3 = cos(theta); + sin_theta = sin(theta); + double x3 = x_lab_[0] * sin_theta; + double y3 = x_lab_[1] * sin_theta; + double z3 = x_lab_[2] * sin_theta; + + double w4 = w1*w3 - x1*x3 - y1*y3 - z1*z3; + double x4 = w1*x3 + x1*w3 + y1*z3 - z1*y3; + double y4 = w1*y3 - x1*z3 + y1*w3 + z1*x3; + double z4 = w1*z3 + x1*y3 - y1*x3 + z1*w3; + + voxel_Q_[voxel].push_back( w4 ); + voxel_Q_[voxel].push_back( x4 ); + voxel_Q_[voxel].push_back( y4 ); + voxel_Q_[voxel].push_back( z4 ); + //mprintf("DEBUG1: sidx= %u voxel= %i wxyz4= %g %g %g %g\n", sidx, voxel, w4, x4, y4, z4); + //mprintf("DEBUG2: wxyz3= %g %g %g %g wxyz2= %g %g %g %g wxyz1= %g %g %g\n", + // w3, x3, y3, z3, + // w2, x2, y2, z2, + // w1, x1, y1, z1); + // NOTE: No need for nw_angle_ here, it is same as N_waters_ + gist_euler_.Stop(); + // ----- DIPOLE -------------------------- + gist_dipole_.Start(); + //mprintf("DEBUG1: voxel %i dipole %f %f %f\n", voxel, + // O_XYZ[0]*q_O_ + H1_XYZ[0]*q_H1_ + H2_XYZ[0]*q_H2_, + // O_XYZ[1]*q_O_ + H1_XYZ[1]*q_H1_ + H2_XYZ[1]*q_H2_, + // O_XYZ[2]*q_O_ + H1_XYZ[2]*q_H1_ + H2_XYZ[2]*q_H2_); + double DPX = 0.0; + double DPY = 0.0; + double DPZ = 0.0; + for (int IDX = 0; IDX != mol_end-mol_first; IDX++) { + const double* XYZ = frm.Frm().XYZ( mol_first+IDX ); + DPX += XYZ[0] * Q_.at(IDX); + DPY += XYZ[1] * Q_.at(IDX); + DPZ += XYZ[2] * Q_.at(IDX); + } + dipolex_->UpdateVoxel(voxel, DPX); + dipoley_->UpdateVoxel(voxel, DPY); + dipolez_->UpdateVoxel(voxel, DPZ); + gist_dipole_.Stop(); } - dipolex_->UpdateVoxel(voxel, DPX); - dipoley_->UpdateVoxel(voxel, DPY); - dipolez_->UpdateVoxel(voxel, DPZ); - gist_dipole_.Stop(); // --------------------------------------- } // Water is at most 1.5A away from grid, so we need to check for H // even if O is outside grid. - for (unsigned int i = 0; i != nMolAtoms_; ++i) { - const double* xyz = frm.Frm().XYZ(oidx + i); - int vox = calcVoxelIndex(xyz[0], xyz[1], xyz[2]); - if ( vox != OFF_GRID_ ) { - int i_elem = solventInfo_.i_element[i]; - densitySets_[i_elem]->UpdateVoxel(vox, 1.0); + if (isMainSolvent(mol_first)) { + for (int i = 0; i != mol_end-mol_first; ++i) { + const double* xyz = frm.Frm().XYZ(mol_first + i); + int vox = calcVoxelIndex(xyz[0], xyz[1], xyz[2]); + if ( vox != OFF_GRID_ ) { + int i_elem = solventInfo_.i_element[i]; + atomDensitySets_[i_elem]->UpdateVoxel(vox, 1.0); + } } } } // END water is within 1.5 Ang of grid @@ -1327,6 +1491,15 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { return Action::OK; } +bool Action_GIST::isMainSolvent(int atom) const +{ + if (solventNames_.size() == 0) { + return !atomIsSolute_[atom]; + } else { + return solventType_[atom] == 0; + } +} + Vec3 Action_GIST::calcMolCenter(const ActionFrame& frm, int begin, int end) const { if (useCom_) { @@ -1420,6 +1593,10 @@ double Action_GIST::SumDataSet(const DataSet_3D& ds) const /** Handle averaging for grids and output from GIST. */ void Action_GIST::Print() { + if (!setupSuccessful_) { + mprintf("Skipping GIST output because setup failed.\n"); + return; + } gist_print_.Start(); double Vvox = gridBin_->VoxelVolume(); @@ -1428,14 +1605,13 @@ void Action_GIST::Print() { // The variables are kept outside, so that they are declared for later use. // Calculate orientational entropy int nwtt = 0; - double dTSo = 0; if (! this->skipS_) { // LOOP over all voxels mprintf("\tCalculating orientational entropy:\n"); ProgressBar oe_progress( MAX_GRID_PT_ ); for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { oe_progress.Update( gr_pt ); - int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. + int nw_total = N_main_solvent_[gr_pt]; // Total number of waters that have been in this voxel. nwtt += nw_total; //mprintf("DEBUG1: %u nw_total %i\n", gr_pt, nw_total); if (nw_total > 1) { @@ -1461,15 +1637,12 @@ void Action_GIST::Print() { } // END inner loop over all waters for this voxel if (NNr < 9999 && NNr > 0) { - double dbl; if (exactNnVolume_) { - dbl = log((NNr - sin(NNr)) * nw_total / Constants::PI); + sorient_norm += log((NNr - sin(NNr)) * nw_total / Constants::PI); } else { - dbl = log(NNr*NNr*NNr*nw_total / (3.0*Constants::TWOPI)); + sorient_norm += log(NNr*NNr*NNr*nw_total / (3.0*Constants::TWOPI)); } //mprintf("DEBUG1: %u nw_total= %i NNr= %f dbl= %f\n", gr_pt, nw_total, NNr, dbl); - sorient_norm += dbl; - dTSo += dbl; } } // END outer loop over all waters for this voxel //mprintf("DEBUG1: dTSorient_norm %f\n", dTSorient_norm[gr_pt]); @@ -1484,8 +1657,6 @@ void Action_GIST::Print() { " dTSorient = %9.5f kcal/mol, Nf=%d\n", SumDataSet(*dTSorient_) / NFRAME_, NFRAME_); } // Compute translational entropy for each voxel - double dTSt = 0.0; - double dTSs = 0.0; int nwts = 0; int nx = griddim_[0]; int ny = griddim_[1]; @@ -1500,12 +1671,12 @@ void Action_GIST::Print() { mprintf("Calculating Densities:\n"); ProgressBar te_progress( MAX_GRID_PT_ ); for (unsigned int i_ds = 0; i_ds < solventInfo_.unique_elements.size(); ++i_ds) { - ScaleDataSet(*densitySets_[i_ds], 1.0 / (double(NFRAME_)*Vvox*BULK_DENS_*double(solventInfo_.element_count[i_ds]))); + ScaleDataSet(*atomDensitySets_[i_ds], 1.0 / (double(NFRAME_)*Vvox*BULK_DENS_*double(solventInfo_.element_count[i_ds]))); } for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { te_progress.Update( gr_pt ); if (! this->skipS_) { - int nw_total = N_waters_[gr_pt]; // Total number of waters that have been in this voxel. + int nw_total = N_main_solvent_[gr_pt]; // Total number of waters that have been in this voxel. int ix = gr_pt / (ny * nz); int iy = (gr_pt / nz) % ny; int iz = gr_pt % nz; @@ -1536,16 +1707,12 @@ void Action_GIST::Print() { bool has_neighbor = NN.first < GistEntropyUtils::GIST_HUGE; if (has_neighbor) { ++nwts; - double dbl = log((NNd*NNd*NNd*NFRAME_*4*Constants::PI*BULK_DENS_)/3); - strans_norm += dbl; - dTSt += dbl; + strans_norm += log((NNd*NNd*NNd*NFRAME_*4*Constants::PI*BULK_DENS_)/3); double sixDens = (NNs*NNs*NNs*NNs*NNs*NNs*NFRAME_*Constants::PI*BULK_DENS_) / 48; if (exactNnVolume_) { sixDens /= GistEntropyUtils::sixVolumeCorrFactor(NNs); } - dbl = log(sixDens); - ssix_norm += dbl; - dTSs += dbl; + ssix_norm += log(sixDens); //mprintf("DEBUG1: dbl=%f NNs=%f\n", dbl, NNs); } } // END loop over all waters for this voxel @@ -1559,21 +1726,19 @@ void Action_GIST::Print() { } } // END loop over all grid points (voxels) if (!this->skipS_) { - double dTSst = 0.0; - double dTStt = 0.0; - if (nwts > 0) { - dTSst = Constants::GASK_KCAL*temperature_*((dTSs/nwts) + Constants::EULER_MASC); - dTStt = Constants::GASK_KCAL*temperature_*((dTSt/nwts) + Constants::EULER_MASC); - } - double dTSot = Constants::GASK_KCAL*temperature_*((dTSo/nwtt) + Constants::EULER_MASC); infofile_->Printf("watcount in vol = %d\n", nwtt); infofile_->Printf("watcount in subvol = %d\n", nwts); infofile_->Printf("Total referenced translational entropy of the grid:" " dTStrans = %9.5f kcal/mol, Nf=%d\n", SumDataSet(*dTStrans_) / NFRAME_, NFRAME_); - infofile_->Printf("Total 6d if all one vox: %9.5f kcal/mol\n", dTSst); - infofile_->Printf("Total t if all one vox: %9.5f kcal/mol\n", dTStt); - infofile_->Printf("Total o if all one vox: %9.5f kcal/mol\n", dTSot); - } + infofile_->Printf("Total 6d if all one vox: %9.5f kcal/mol\n", SumDataSet(*dTSsix_) / nwts); + infofile_->Printf("Total t if all one vox: %9.5f kcal/mol\n", SumDataSet(*dTStrans_) / nwts); + infofile_->Printf("Total o if all one vox: %9.5f kcal/mol\n", SumDataSet(*dTSorient_) / nwtt); + } + // free some memory before allocating all those Farrays for the -dens and -norm data. + voxel_xyz_.clear(); + voxel_xyz_.shrink_to_fit(); + voxel_Q_.clear(); + voxel_Q_.shrink_to_fit(); #ifndef CUDA // Sum values from other threads if necessary SumEVV(); @@ -1586,18 +1751,20 @@ void Action_GIST::Print() { } } + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + ScaleDataSet(*molDensitySets_[i], 1.0 / (Vvox * BULK_DENS_ * NFRAME_)); + } // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. - CopyArrayToDataSet(E_pme_, *PME_); - CopyArrayToDataSet(U_E_pme_, *U_PME_); - if (!skipE_ && usePme_) { + Darray PME_norm, PME_dens, U_PME_dens; + if (usePme_ && !skipE_) { + CopyArrayToDataSet(E_pme_, *PME_); + CopyArrayToDataSet(U_E_pme_, *U_PME_); mprintf("\t Calculating average voxel energies: \n"); - } - Darray PME_norm = NormalizeDataSet(*PME_, N_waters_); - Darray PME_dens = DensityWeightDataSet(*PME_); - Darray U_PME_dens = DensityWeightDataSet(*U_PME_); - if (!skipE_ && usePme_) { + PME_norm = NormalizeDataSet(*PME_, N_waters_); + PME_dens = DensityWeightDataSet(*PME_); + U_PME_dens = DensityWeightDataSet(*U_PME_); infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*PME_) / NFRAME_); infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*U_PME_) / NFRAME_); } @@ -1606,8 +1773,9 @@ void Action_GIST::Print() { } Farray Eww_norm = NormalizeDataSet(*Eww_, N_waters_); // To account for double counting. - for (size_t i = 0; i < Eww_norm.size(); ++i) { Eww_norm[i] *= 0.5; } - Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (2.0 * NFRAME_ * Vvox)); + /* for (size_t i = 0; i < Eww_norm.size(); ++i) { Eww_norm[i] *= 0.5; } */ + /* Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (2.0 * NFRAME_ * Vvox)); */ + Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (NFRAME_ * Vvox)); Farray Esw_norm = NormalizeDataSet(*Esw_, N_waters_); Farray Esw_dens = DensityWeightDataSet(*Esw_); if (!skipE_) { @@ -1615,11 +1783,11 @@ void Action_GIST::Print() { infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", SumDataSet(*Eww_) / NFRAME_ / 2); } - Farray neighbor_norm = NormalizeDataSet(*neighbor_, N_waters_); + Farray neighbor_norm = NormalizeDataSet(*neighbor_, N_main_solvent_); Farray neighbor_dens = DensityWeightDataSet(*neighbor_); - Farray dTStrans_norm = NormalizeDataSet(*dTStrans_, N_waters_); - Farray dTSorient_norm = NormalizeDataSet(*dTSorient_, N_waters_); - Farray dTSsix_norm = NormalizeDataSet(*dTSsix_, N_waters_); + Farray dTStrans_norm = NormalizeDataSet(*dTStrans_, N_main_solvent_); + Farray dTSorient_norm = NormalizeDataSet(*dTSorient_, N_main_solvent_); + Farray dTSsix_norm = NormalizeDataSet(*dTSsix_, N_main_solvent_); Farray dTStrans_dens = DensityWeightDataSet(*dTStrans_); Farray dTSorient_dens = DensityWeightDataSet(*dTSorient_); Farray dTSsix_dens = DensityWeightDataSet(*dTSsix_); @@ -1627,13 +1795,15 @@ void Action_GIST::Print() { Farray dipolex_dens = WeightDataSet(*dipolex_, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); Farray dipoley_dens = WeightDataSet(*dipoley_, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); Farray dipolez_dens = WeightDataSet(*dipolez_, 1.0 / (Constants::DEBYE_EA * NFRAME_ * Vvox)); - Darray order_norm = NormalizeDataSet(*order_, N_waters_); + Darray order_norm = NormalizeDataSet(*order_, N_main_solvent_); // Write final values to the datasets CopyArrayToDataSet(Esw_dens, *Esw_); CopyArrayToDataSet(Eww_dens, *Eww_); - CopyArrayToDataSet(PME_dens, *PME_); - CopyArrayToDataSet(U_PME_dens, *U_PME_); + if (usePme_ && !skipE_) { + CopyArrayToDataSet(PME_dens, *PME_); + CopyArrayToDataSet(U_PME_dens, *U_PME_); + } CopyArrayToDataSet(Eww_dens, *Eww_); CopyArrayToDataSet(dTStrans_dens, *dTStrans_); CopyArrayToDataSet(dTSorient_dens, *dTSorient_); @@ -1655,7 +1825,7 @@ void Action_GIST::Print() { // TODO: Make a data file format? if (datafile_ != 0) { mprintf("\tWriting GIST results for each voxel:\n"); - const char* gistOutputVersion = "v2"; + const char* gistOutputVersion = "v4"; // Do the header datafile_->Printf("GIST Output %s " "spacing=%.4f center=%.6f,%.6f,%.6f dims=%i,%i,%i \n" @@ -1666,6 +1836,9 @@ void Action_GIST::Print() { for (unsigned int i = 0; i < solventInfo_.unique_elements.size(); ++i) { datafile_->Printf( (std::string(" g_") + solventInfo_.unique_elements[i]).c_str() ); } + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + datafile_->Printf( (std::string(" g_mol_") + solventNames_[i]).c_str() ); + } datafile_->Printf(" dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol)" " dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol)" " dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol)" @@ -1684,35 +1857,20 @@ void Action_GIST::Print() { Esw_->ReverseIndex( gr_pt, i, j, k ); Vec3 XYZ = Esw_->Bin().Center( i, j, k ); - printer.print((int) gr_pt); - printer.print(XYZ[0]); - printer.print(XYZ[1]); - printer.print(XYZ[2]); - printer.print(N_waters_[gr_pt]); + printer << gr_pt << XYZ[0] << XYZ[1] << XYZ[2] << N_waters_[gr_pt]; for (unsigned int i = 0; i < solventInfo_.unique_elements.size(); ++i) { - printer.print((*densitySets_[i])[gr_pt]); + printer << (*atomDensitySets_[i])[gr_pt]; + } + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + printer << (*molDensitySets_[i])[gr_pt]; } - printer.print(dTStrans_dens[gr_pt]); - printer.print(dTStrans_norm[gr_pt]); - printer.print(dTSorient_dens[gr_pt]); - printer.print(dTSorient_norm[gr_pt]); - printer.print(dTSsix_dens[gr_pt]); - printer.print(dTSsix_norm[gr_pt]); - printer.print(Esw_dens[gr_pt]); - printer.print(Esw_norm[gr_pt]); - printer.print(Eww_dens[gr_pt]); - printer.print(Eww_norm[gr_pt]); + printer << dTStrans_dens[gr_pt] << dTStrans_norm[gr_pt] << dTSorient_dens[gr_pt] << dTSorient_norm[gr_pt] + << dTSsix_dens[gr_pt] << dTSsix_norm[gr_pt] << Esw_dens[gr_pt] << Esw_norm[gr_pt] << Eww_dens[gr_pt] << Eww_norm[gr_pt]; if (usePme_) { - printer.print(PME_dens[gr_pt]); - printer.print(PME_norm[gr_pt]); + printer << PME_dens[gr_pt] << PME_norm[gr_pt]; } - printer.print(dipolex_dens[gr_pt]); - printer.print(dipoley_dens[gr_pt]); - printer.print(dipolez_dens[gr_pt]); - printer.print((*dipole_)[gr_pt]); - printer.print(neighbor_dens[gr_pt]); - printer.print(neighbor_norm[gr_pt]); - printer.print(order_norm[gr_pt]); + printer << dipolex_dens[gr_pt] << dipoley_dens[gr_pt] << dipolez_dens[gr_pt] + << (*dipole_)[gr_pt] << neighbor_dens[gr_pt] << neighbor_norm[gr_pt] << order_norm[gr_pt]; printer.newline(); } // END loop over voxels } // END datafile_ not null @@ -1835,7 +1993,7 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { int headAtomIndex = O_idxs_[sidx]; int voxel = atom_voxel_[headAtomIndex]; if (voxel != OFF_GRID_) { - neighborPerThread_[0].at(voxel) += result_n.at(headAtomIndex); + neighbor_->UpdateVoxel(voxel, result_n.at(headAtomIndex)); for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { Esw_->UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); Eww_->UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 68e0c1440f..068a073a90 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -58,14 +58,18 @@ class Action_GIST : public Action { void print(double d) { maybe_space(); df_->Printf(fltFmt_.Fmt().c_str(), d); } void print(int i) { maybe_space(); df_->Printf(intFmt_.Fmt().c_str(), i); } - void print(const std::string& s) { maybe_space(); df_->Printf("%s", s.c_str()); } + void print(unsigned int i) { print(static_cast(i)); } void print(const char* s) { maybe_space(); df_->Printf("%s", s); } - + void print(const std::string& s) { print(s.c_str()); } + void newline() { df_->Printf("\n"); is_new_line_ = true; } + template + DataFilePrinter& operator<<(T val) { print(val); return *this; } + private: void maybe_space() { if (!is_new_line_) { @@ -91,9 +95,12 @@ class Action_GIST : public Action { DataSet_3D* AddDatasetAndFile(const std::string& name, const std::string& filename, DataSet::DataType dtype); int setSolventProperties(const Molecule& mol, const Topology& top); int checkSolventProperties(const Molecule& mol, const Topology& top) const; + void setSolventType(const Topology& top); void setSoluteSolvent(const Topology& top); int calcVoxelIndex(double x, double y, double z); void analyzeSolventElements(const Molecule& mol, const Topology& top); + bool setRigidAtomIndices(const Molecule& mol, const Topology& top); + bool createMoleculeDatasets(); bool createAtomDensityDatasets(); std::vector getDensityDataSets(); Farray DataSetAsArray(const DataSet_3D& ds) const; @@ -102,6 +109,9 @@ class Action_GIST : public Action { void ScaleDataSet(DataSet_3D& ds, double factor) const; void ScaleFarray(Farray& ds, double factor) const; Vec3 calcMolCenter(const ActionFrame& frm, int begin, int end) const; + /* void BinMoleculeAndAtoms(const ActionFrame& frm, int mol_start, int mol_end); */ + /* bool closeToGrid(const Vec3& xyz) const; */ + bool isMainSolvent(int atom) const; template void CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const; @@ -162,12 +172,14 @@ class Action_GIST : public Action { static const double maxD_; static const double QFAC_; static const int OFF_GRID_; ///< Value in atom_voxel_ that indicates atom is off the grid + static const int UNKNOWN_MOLECULE_; double gridspacing_; Vec3 gridcntr_; int griddim_[3]; const GridBin* gridBin_; + std::vector rigidAtomNames_; int rigidAtomIndices_[3]; ///< the 3 atoms that define the orientation of a solvent molecule; // NOTE: '*' = Updated in DoAction(). '+' = Updated in Setup(). @@ -192,7 +204,11 @@ class Action_GIST : public Action { DataSet_3D* U_PME_; ///< The PME nonbond energy for solute atoms SolventInfo solventInfo_; - std::vector densitySets_; + std::vector atomDensitySets_; + std::vector molDensitySets_; + + std::vector solventNames_; + std::vector solventType_; DataSetList* DSL_; DataFileList* DFL_; std::string dsname_; @@ -209,6 +225,7 @@ class Action_GIST : public Action { Iarray U_idxs_; ///< Atom indices for solute atoms only.+ Iarray U_onGrid_idxs_; ///< Indices for each solute atom on the grid.* Iarray N_waters_; ///< Number of waters (oxygen atoms) in each voxel.* + Iarray N_main_solvent_; ///< Number of waters (oxygen atoms) in each voxel.* Iarray N_solute_atoms_; ///< Number of solute atoms in each voxel.* Iarray N_hydrogens_; ///< Number of hydrogen atoms in each voxel.* # ifdef _OPENMP @@ -277,5 +294,6 @@ class Action_GIST : public Action { bool skipS_; ///< If true does not calculate entropy bool exactNnVolume_; ///< If true use the exact volume equation for the NN entropy bool useCom_; ///< If true use the COM as the molecular center; If false, use the first atom according to rigidAtomIndices. + bool setupSuccessful_; }; #endif From f6a74dd7ec7fe222c3fe58a600df30fc45c2692a Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Fri, 18 Mar 2022 09:18:14 +0100 Subject: [PATCH 11/37] In GIST: Consistent energy between PME and CPU, update tests * add entropy tests for Gist4 test and Gist2 test * run PME tests on GPU builds as well. * change test save files to output v4, but don't change any other numbers. * Use DoTest ... -a to allow for minor differences. --- src/Action_GIST.cpp | 10 ++++++---- src/Action_GIST.h | 2 +- test/MasterTest.sh | 1 + test/Test_GIST/Gist3-output.dat.save | 2 +- test/Test_GIST/Gist6.out.save | 2 +- test/Test_GIST/Gist7.out.save | 2 +- test/Test_GIST/RunTest.sh | 24 ++++++++++++++++-------- test/Test_GIST/gist.out.save | 2 +- test/Test_GIST_Order/RunTest.sh | 6 +++--- test/Test_GIST_Order/gistout.dat.save | 2 +- test/Test_GIST_Order/tip4p.dat.save | 6 +++--- test/Test_GIST_Order/tip5p.dat.save | 6 +++--- 12 files changed, 38 insertions(+), 27 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 2b6ab1fac3..03375f3142 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -24,7 +24,7 @@ // TO-DO: update tests. currently need -a to get passing tests // TO-DO: update GIST output version number. Leaving it at v2 for now to get passing tests. // TO-DO: consistent scaling of Eww energy -// TO-DO: quit if setup returns ERR; +// TO-DO: linearity check // Plan for multiple solvents // OnGrid_idxs is used for Order and NonbondEnergy -> needs split @@ -1522,7 +1522,7 @@ void Action_GIST::SumEVV() { for (unsigned int thread = 0; thread < E_VV_VDW_.size(); thread++) { for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); - Eww_->UpdateVoxel(gr_pt, E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]); + Eww_->UpdateVoxel(gr_pt, (E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]) * 0.5); neighbor_->UpdateVoxel(gr_pt, neighborPerThread_[thread][gr_pt]); } } @@ -1739,8 +1739,10 @@ void Action_GIST::Print() { voxel_xyz_.shrink_to_fit(); voxel_Q_.clear(); voxel_Q_.shrink_to_fit(); - #ifndef CUDA // Sum values from other threads if necessary + #ifdef CUDA + if (usePme_) { SumEVV(); } + #else SumEVV(); #endif @@ -1781,7 +1783,7 @@ void Action_GIST::Print() { if (!skipE_) { infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(*Esw_) / NFRAME_); infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", - SumDataSet(*Eww_) / NFRAME_ / 2); + SumDataSet(*Eww_) / NFRAME_); } Farray neighbor_norm = NormalizeDataSet(*neighbor_, N_main_solvent_); Farray neighbor_dens = DensityWeightDataSet(*neighbor_); diff --git a/src/Action_GIST.h b/src/Action_GIST.h index 068a073a90..c4de6b213d 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -63,7 +63,7 @@ class Action_GIST : public Action { void print(const std::string& s) { print(s.c_str()); } void newline() { - df_->Printf("\n"); + df_->Printf(" \n"); is_new_line_ = true; } diff --git a/test/MasterTest.sh b/test/MasterTest.sh index 34b1b7fbd5..3924226d48 100644 --- a/test/MasterTest.sh +++ b/test/MasterTest.sh @@ -189,6 +189,7 @@ DoTest() { if [ $USE_NDIFF -eq 0 ] ; then $CPPTRAJ_DIFF $DIFFARGS $DIFFOPTS $F1 $F2 > temp.diff 2>&1 else + echo awk -f $CPPTRAJ_NDIFF $NDIFFARGS $F1 $F2 awk -f $CPPTRAJ_NDIFF $NDIFFARGS $F1 $F2 > temp.diff 2>&1 fi if [ -s 'temp.diff' ] ; then diff --git a/test/Test_GIST/Gist3-output.dat.save b/test/Test_GIST/Gist3-output.dat.save index 14ee9caea5..1ea6aba2e5 100644 --- a/test/Test_GIST/Gist3-output.dat.save +++ b/test/Test_GIST/Gist3-output.dat.save @@ -1,4 +1,4 @@ -GIST Output v2 spacing=0.5000 center=0.810000,-1.000000,0.080000 dims=42,36,40 +GIST Output v4 spacing=0.5000 center=0.810000,-1.000000,0.080000 dims=42,36,40 voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol) dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol) dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol) Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol) Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol) Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3) Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm 0 -9.44 -9.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -9.44 -9.75 -9.17 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/Gist6.out.save b/test/Test_GIST/Gist6.out.save index 6c236db4fc..5d8b373a24 100644 --- a/test/Test_GIST/Gist6.out.save +++ b/test/Test_GIST/Gist6.out.save @@ -1,4 +1,4 @@ -GIST Output v2 spacing=0.5000 center=1.500000,1.000000,0.000000 dims=34,44,36 +GIST Output v4 spacing=0.5000 center=1.500000,1.000000,0.000000 dims=34,44,36 voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol) dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol) dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol) Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol) Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol) Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3) Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm 0 -6.75 -9.75 -8.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -6.75 -9.75 -8.25 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/Gist7.out.save b/test/Test_GIST/Gist7.out.save index da8882ffb0..1df87fa254 100644 --- a/test/Test_GIST/Gist7.out.save +++ b/test/Test_GIST/Gist7.out.save @@ -1,4 +1,4 @@ -GIST Output v2 spacing=0.5000 center=1.500000,1.000000,0.000000 dims=34,44,36 +GIST Output v4 spacing=0.5000 center=1.500000,1.000000,0.000000 dims=34,44,36 voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol) dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol) dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol) Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol) Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol) Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3) Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm 0 -6.75 -9.75 -8.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -6.75 -9.75 -8.25 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 91c79bba73..e23ab7a8d0 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -17,6 +17,7 @@ CheckFor notcuda if [ $? -eq 0 ]; then # Default test tolerance TEST_TOLERANCE='0.0001' + PME_TOLERANCE='0.0001' cat > gist.in < gist.in < gist.in < gist.in < gist.in < gist.in < Date: Mon, 21 Mar 2022 08:33:01 +0100 Subject: [PATCH 12/37] Parallel entropy and RAM improvement for GIST. * Parallel entropy calculations (dTSorient and dTSsix+dTStrans) for GIST, using OpenMP. The parallelization is very easy because most of the calculation can be done independently for each voxel, with only read access the voxel_xyz_ and voxel_Q_ arrays. The parallelization is implemented using the loop over all voxels, and there is a critical section when writing the data to arrays and incrementing the count of finished voxels and the count of water molecules. In a test system of 10000 frames of benzene in water, the results are identical to the previous version. * If skipS_ is specified, don't fill the voxel_xyz_ and voxel_Q_ arrays, since they are only needed for the entropy. Those are arrays of arrays. The outer array is still allocated, but each voxel array now stays empty with skipS_. For large GIST calculations (say, 200x200x200 voxels and >10000 frames), those arrays need large amounts of memory (~8GB in this example, assuming mostly water in the grid) This allows for an efficient strategy for very large GIST calculations: do the energy once in total (for GPU or PME implementations, this is more efficient than splitting the grid) and do the entropy calculation for small sub-grids, or on a cluster with high RAM (now also in parallel). --- src/Action_GIST.cpp | 250 ++++++++++++++++++++++++++------------------ 1 file changed, 146 insertions(+), 104 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 03375f3142..7cae9c4f37 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1286,104 +1286,106 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { gist_euler_.Start(); ++N_main_solvent_[voxel]; // Record XYZ coords of water atoms (nonEP) in voxel TODO need EP? - voxel_xyz_[voxel].push_back( mol_center[0] ); - voxel_xyz_[voxel].push_back( mol_center[1] ); - voxel_xyz_[voxel].push_back( mol_center[2] ); - // Get O-HX vectors - const double* O_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[0] ); - const double* H1_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[1] ); - const double* H2_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[2] ); - Vec3 H1_wat( H1_XYZ[0]-O_XYZ[0], H1_XYZ[1]-O_XYZ[1], H1_XYZ[2]-O_XYZ[2] ); - Vec3 H2_wat( H2_XYZ[0]-O_XYZ[0], H2_XYZ[1]-O_XYZ[1], H2_XYZ[2]-O_XYZ[2] ); - H1_wat.Normalize(); - H2_wat.Normalize(); - - Vec3 ar1 = H1_wat.Cross( x_lab_ ); // ar1 = V cross U - Vec3 sar = ar1; // sar = V cross U - ar1.Normalize(); - //mprintf("------------------------------------------\n"); - //H1_wat.Print("DEBUG: H1_wat"); - //x_lab_.Print("DEBUG: x_lab_"); - //ar1.Print("DEBUG: ar1"); - //sar.Print("DEBUG: sar"); - double dp1 = x_lab_ * H1_wat; // V dot U - double theta = acos(dp1); - double sign = sar * H1_wat; - //mprintf("DEBUG0: dp1= %f theta= %f sign= %f\n", dp1, theta, sign); - // NOTE: Use SMALL instead of 0 to avoid issues with denormalization - if (sign > Constants::SMALL) - theta /= 2.0; - else - theta /= -2.0; - double w1 = cos(theta); - double sin_theta = sin(theta); - //mprintf("DEBUG0: theta= %f w1= %f sin_theta= %f\n", theta, w1, sin_theta); - double x1 = ar1[0] * sin_theta; - double y1 = ar1[1] * sin_theta; - double z1 = ar1[2] * sin_theta; - double w2 = w1; - double x2 = x1; - double y2 = y1; - double z2 = z1; - - Vec3 H_temp; - H_temp[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H1_wat[0]; - H_temp[0] = (2*(x2*y2 + w2*z2)*H1_wat[1]) + H_temp[0]; - H_temp[0] = (2*(x2*z2-w2*y2)*H1_wat[2]) + H_temp[0]; - - H_temp[1] = 2*(x2*y2 - w2*z2)* H1_wat[0]; - H_temp[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H1_wat[1]) + H_temp[1]; - H_temp[1] = (2*(y2*z2+w2*x2)*H1_wat[2]) +H_temp[1]; - - H_temp[2] = 2*(x2*z2+w2*y2) *H1_wat[0]; - H_temp[2] = (2*(y2*z2-w2*x2)*H1_wat[1]) + H_temp[2]; - H_temp[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H1_wat[2]) + H_temp[2]; - - H1_wat = H_temp; - - Vec3 H_temp2; - H_temp2[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H2_wat[0]; - H_temp2[0] = (2*(x2*y2 + w2*z2)*H2_wat[1]) + H_temp2[0]; - H_temp2[0] = (2*(x2*z2-w2*y2)*H2_wat[2]) +H_temp2[0]; - - H_temp2[1] = 2*(x2*y2 - w2*z2) *H2_wat[0]; - H_temp2[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H2_wat[1]) +H_temp2[1]; - H_temp2[1] = (2*(y2*z2+w2*x2)*H2_wat[2]) +H_temp2[1]; - - H_temp2[2] = 2*(x2*z2+w2*y2)*H2_wat[0]; - H_temp2[2] = (2*(y2*z2-w2*x2)*H2_wat[1]) +H_temp2[2]; - H_temp2[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H2_wat[2]) + H_temp2[2]; - - H2_wat = H_temp2; - - Vec3 ar2 = H_temp.Cross(H_temp2); - ar2.Normalize(); - double dp2 = ar2 * z_lab_; - theta = acos(dp2); - - sar = ar2.Cross( z_lab_ ); - sign = sar * H_temp; - - if (sign < 0) - theta /= 2.0; - else - theta /= -2.0; - - double w3 = cos(theta); - sin_theta = sin(theta); - double x3 = x_lab_[0] * sin_theta; - double y3 = x_lab_[1] * sin_theta; - double z3 = x_lab_[2] * sin_theta; - - double w4 = w1*w3 - x1*x3 - y1*y3 - z1*z3; - double x4 = w1*x3 + x1*w3 + y1*z3 - z1*y3; - double y4 = w1*y3 - x1*z3 + y1*w3 + z1*x3; - double z4 = w1*z3 + x1*y3 - y1*x3 + z1*w3; - - voxel_Q_[voxel].push_back( w4 ); - voxel_Q_[voxel].push_back( x4 ); - voxel_Q_[voxel].push_back( y4 ); - voxel_Q_[voxel].push_back( z4 ); + if (!skipS_) { + voxel_xyz_[voxel].push_back( mol_center[0] ); + voxel_xyz_[voxel].push_back( mol_center[1] ); + voxel_xyz_[voxel].push_back( mol_center[2] ); + // Get O-HX vectors + const double* O_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[0] ); + const double* H1_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[1] ); + const double* H2_XYZ = frm.Frm().XYZ( mol_first + rigidAtomIndices_[2] ); + Vec3 H1_wat( H1_XYZ[0]-O_XYZ[0], H1_XYZ[1]-O_XYZ[1], H1_XYZ[2]-O_XYZ[2] ); + Vec3 H2_wat( H2_XYZ[0]-O_XYZ[0], H2_XYZ[1]-O_XYZ[1], H2_XYZ[2]-O_XYZ[2] ); + H1_wat.Normalize(); + H2_wat.Normalize(); + + Vec3 ar1 = H1_wat.Cross( x_lab_ ); // ar1 = V cross U + Vec3 sar = ar1; // sar = V cross U + ar1.Normalize(); + //mprintf("------------------------------------------\n"); + //H1_wat.Print("DEBUG: H1_wat"); + //x_lab_.Print("DEBUG: x_lab_"); + //ar1.Print("DEBUG: ar1"); + //sar.Print("DEBUG: sar"); + double dp1 = x_lab_ * H1_wat; // V dot U + double theta = acos(dp1); + double sign = sar * H1_wat; + //mprintf("DEBUG0: dp1= %f theta= %f sign= %f\n", dp1, theta, sign); + // NOTE: Use SMALL instead of 0 to avoid issues with denormalization + if (sign > Constants::SMALL) + theta /= 2.0; + else + theta /= -2.0; + double w1 = cos(theta); + double sin_theta = sin(theta); + //mprintf("DEBUG0: theta= %f w1= %f sin_theta= %f\n", theta, w1, sin_theta); + double x1 = ar1[0] * sin_theta; + double y1 = ar1[1] * sin_theta; + double z1 = ar1[2] * sin_theta; + double w2 = w1; + double x2 = x1; + double y2 = y1; + double z2 = z1; + + Vec3 H_temp; + H_temp[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H1_wat[0]; + H_temp[0] = (2*(x2*y2 + w2*z2)*H1_wat[1]) + H_temp[0]; + H_temp[0] = (2*(x2*z2-w2*y2)*H1_wat[2]) + H_temp[0]; + + H_temp[1] = 2*(x2*y2 - w2*z2)* H1_wat[0]; + H_temp[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H1_wat[1]) + H_temp[1]; + H_temp[1] = (2*(y2*z2+w2*x2)*H1_wat[2]) +H_temp[1]; + + H_temp[2] = 2*(x2*z2+w2*y2) *H1_wat[0]; + H_temp[2] = (2*(y2*z2-w2*x2)*H1_wat[1]) + H_temp[2]; + H_temp[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H1_wat[2]) + H_temp[2]; + + H1_wat = H_temp; + + Vec3 H_temp2; + H_temp2[0] = ((w2*w2+x2*x2)-(y2*y2+z2*z2))*H2_wat[0]; + H_temp2[0] = (2*(x2*y2 + w2*z2)*H2_wat[1]) + H_temp2[0]; + H_temp2[0] = (2*(x2*z2-w2*y2)*H2_wat[2]) +H_temp2[0]; + + H_temp2[1] = 2*(x2*y2 - w2*z2) *H2_wat[0]; + H_temp2[1] = ((w2*w2-x2*x2+y2*y2-z2*z2)*H2_wat[1]) +H_temp2[1]; + H_temp2[1] = (2*(y2*z2+w2*x2)*H2_wat[2]) +H_temp2[1]; + + H_temp2[2] = 2*(x2*z2+w2*y2)*H2_wat[0]; + H_temp2[2] = (2*(y2*z2-w2*x2)*H2_wat[1]) +H_temp2[2]; + H_temp2[2] = ((w2*w2-x2*x2-y2*y2+z2*z2)*H2_wat[2]) + H_temp2[2]; + + H2_wat = H_temp2; + + Vec3 ar2 = H_temp.Cross(H_temp2); + ar2.Normalize(); + double dp2 = ar2 * z_lab_; + theta = acos(dp2); + + sar = ar2.Cross( z_lab_ ); + sign = sar * H_temp; + + if (sign < 0) + theta /= 2.0; + else + theta /= -2.0; + + double w3 = cos(theta); + sin_theta = sin(theta); + double x3 = x_lab_[0] * sin_theta; + double y3 = x_lab_[1] * sin_theta; + double z3 = x_lab_[2] * sin_theta; + + double w4 = w1*w3 - x1*x3 - y1*y3 - z1*z3; + double x4 = w1*x3 + x1*w3 + y1*z3 - z1*y3; + double y4 = w1*y3 - x1*z3 + y1*w3 + z1*x3; + double z4 = w1*z3 + x1*y3 - y1*x3 + z1*w3; + + voxel_Q_[voxel].push_back( w4 ); + voxel_Q_[voxel].push_back( x4 ); + voxel_Q_[voxel].push_back( y4 ); + voxel_Q_[voxel].push_back( z4 ); + } //mprintf("DEBUG1: sidx= %u voxel= %i wxyz4= %g %g %g %g\n", sidx, voxel, w4, x4, y4, z4); //mprintf("DEBUG2: wxyz3= %g %g %g %g wxyz2= %g %g %g %g wxyz1= %g %g %g\n", // w3, x3, y3, z3, @@ -1608,11 +1610,17 @@ void Action_GIST::Print() { if (! this->skipS_) { // LOOP over all voxels mprintf("\tCalculating orientational entropy:\n"); - ProgressBar oe_progress( MAX_GRID_PT_ ); + ParallelProgress oe_progress( MAX_GRID_PT_ ); + int n_finished = 0; + #ifdef _OPENMP + #pragma omp parallel firstprivate(oe_progress) + { + oe_progress.SetThread( omp_get_thread_num() ); + #pragma omp for + #endif for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { - oe_progress.Update( gr_pt ); + oe_progress.Update( n_finished ); int nw_total = N_main_solvent_[gr_pt]; // Total number of waters that have been in this voxel. - nwtt += nw_total; //mprintf("DEBUG1: %u nw_total %i\n", gr_pt, nw_total); if (nw_total > 1) { double sorient_norm = 0.0; @@ -1645,12 +1653,25 @@ void Action_GIST::Print() { //mprintf("DEBUG1: %u nw_total= %i NNr= %f dbl= %f\n", gr_pt, nw_total, NNr, dbl); } } // END outer loop over all waters for this voxel + #ifdef _OPENMP + #pragma omp critical + { + #endif //mprintf("DEBUG1: dTSorient_norm %f\n", dTSorient_norm[gr_pt]); + nwtt += nw_total; + ++n_finished; dTSorient_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total * (sorient_norm/nw_total + Constants::EULER_MASC)); //mprintf("DEBUG1: %f\n", dTSorienttot); + #ifdef _OPENMP + } + #endif } } // END loop over all grid points (voxels) + #ifdef _OPENMP + } + #endif + oe_progress.Finish(); infofile_->Printf("Maximum number of waters found in one voxel for %d frames = %d\n", NFRAME_, max_nwat_); infofile_->Printf("Total referenced orientational entropy of the grid:" @@ -1669,12 +1690,19 @@ void Action_GIST::Print() { mprintf("\tCalculating translational entropy:\n"); else mprintf("Calculating Densities:\n"); - ProgressBar te_progress( MAX_GRID_PT_ ); for (unsigned int i_ds = 0; i_ds < solventInfo_.unique_elements.size(); ++i_ds) { ScaleDataSet(*atomDensitySets_[i_ds], 1.0 / (double(NFRAME_)*Vvox*BULK_DENS_*double(solventInfo_.element_count[i_ds]))); } + ParallelProgress te_progress( MAX_GRID_PT_ ); + int n_finished = 0; + #ifdef _OPENMP + #pragma omp parallel firstprivate(te_progress) + { + te_progress.SetThread( omp_get_thread_num() ); + #pragma omp for + #endif for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { - te_progress.Update( gr_pt ); + te_progress.Update( n_finished ); if (! this->skipS_) { int nw_total = N_main_solvent_[gr_pt]; // Total number of waters that have been in this voxel. int ix = gr_pt / (ny * nz); @@ -1685,6 +1713,7 @@ void Action_GIST::Print() { if ( !boundary ) { double strans_norm = 0.0; double ssix_norm = 0.0; + int vox_nwts = 0; for (int n0 = 0; n0 < nw_total; ++n0) { Vec3 center(voxel_xyz_[gr_pt][3*n0], voxel_xyz_[gr_pt][3*n0+1], voxel_xyz_[gr_pt][3*n0+2]); @@ -1706,7 +1735,7 @@ void Action_GIST::Print() { bool has_neighbor = NN.first < GistEntropyUtils::GIST_HUGE; if (has_neighbor) { - ++nwts; + ++vox_nwts; strans_norm += log((NNd*NNd*NNd*NFRAME_*4*Constants::PI*BULK_DENS_)/3); double sixDens = (NNs*NNs*NNs*NNs*NNs*NNs*NFRAME_*Constants::PI*BULK_DENS_) / 48; if (exactNnVolume_) { @@ -1716,15 +1745,28 @@ void Action_GIST::Print() { //mprintf("DEBUG1: dbl=%f NNs=%f\n", dbl, NNs); } } // END loop over all waters for this voxel + #ifdef _OPENMP + #pragma omp critical + { + #endif + nwts += vox_nwts; + ++n_finished; if (strans_norm != 0) { dTStrans_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total * (strans_norm/nw_total + Constants::EULER_MASC)); dTSsix_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total * (ssix_norm/nw_total + Constants::EULER_MASC)); } + #ifdef _OPENMP + } + #endif } } } // END loop over all grid points (voxels) + #ifdef _OPENMP + } + #endif + te_progress.Finish(); if (!this->skipS_) { infofile_->Printf("watcount in vol = %d\n", nwtt); infofile_->Printf("watcount in subvol = %d\n", nwts); From 332fbec5bd0b669dd9e42494011c560b53f5dace Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Wed, 23 Mar 2022 10:02:03 +0100 Subject: [PATCH 13/37] In GIST, fix progress bar for entropy, use "nocom" in GIST tests. --- src/Action_GIST.cpp | 80 +++++++++++++++++---------------- test/Test_GIST_Order/RunTest.sh | 6 +-- 2 files changed, 44 insertions(+), 42 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 7cae9c4f37..139279c4cf 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -20,7 +20,6 @@ // TO-DO: Consistent neighbor calculation with CUDA/PME/CPU // TO-DO: Make sure that neighbor and order uses N_main_solvent_ // TO-DO: Make sure that neighbor and order use rigidAtomIndices_[0] -// TO-DO: density output for non-water solvents // TO-DO: update tests. currently need -a to get passing tests // TO-DO: update GIST output version number. Leaving it at v2 for now to get passing tests. // TO-DO: consistent scaling of Eww energy @@ -1612,12 +1611,12 @@ void Action_GIST::Print() { mprintf("\tCalculating orientational entropy:\n"); ParallelProgress oe_progress( MAX_GRID_PT_ ); int n_finished = 0; - #ifdef _OPENMP - #pragma omp parallel firstprivate(oe_progress) +# ifdef _OPENMP +# pragma omp parallel shared(n_finished) firstprivate(oe_progress) { oe_progress.SetThread( omp_get_thread_num() ); - #pragma omp for - #endif +# pragma omp for +# endif for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { oe_progress.Update( n_finished ); int nw_total = N_main_solvent_[gr_pt]; // Total number of waters that have been in this voxel. @@ -1653,24 +1652,27 @@ void Action_GIST::Print() { //mprintf("DEBUG1: %u nw_total= %i NNr= %f dbl= %f\n", gr_pt, nw_total, NNr, dbl); } } // END outer loop over all waters for this voxel - #ifdef _OPENMP - #pragma omp critical +# ifdef _OPENMP +# pragma omp critical +# endif { - #endif - //mprintf("DEBUG1: dTSorient_norm %f\n", dTSorient_norm[gr_pt]); - nwtt += nw_total; - ++n_finished; - dTSorient_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total - * (sorient_norm/nw_total + Constants::EULER_MASC)); - //mprintf("DEBUG1: %f\n", dTSorienttot); - #ifdef _OPENMP + //mprintf("DEBUG1: dTSorient_norm %f\n", dTSorient_norm[gr_pt]); + nwtt += nw_total; + ++n_finished; + dTSorient_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + * (sorient_norm/nw_total + Constants::EULER_MASC)); + //mprintf("DEBUG1: %f\n", dTSorienttot); } - #endif + } else { // nw_total <= 1 +# ifdef _OPENMP +# pragma omp atomic +# endif + ++n_finished; } } // END loop over all grid points (voxels) - #ifdef _OPENMP +# ifdef _OPENMP } - #endif +# endif oe_progress.Finish(); infofile_->Printf("Maximum number of waters found in one voxel for %d frames = %d\n", NFRAME_, max_nwat_); @@ -1695,12 +1697,12 @@ void Action_GIST::Print() { } ParallelProgress te_progress( MAX_GRID_PT_ ); int n_finished = 0; - #ifdef _OPENMP - #pragma omp parallel firstprivate(te_progress) +# ifdef _OPENMP +# pragma omp parallel shared(n_finished) firstprivate(te_progress) { te_progress.SetThread( omp_get_thread_num() ); - #pragma omp for - #endif +# pragma omp for +# endif for (unsigned int gr_pt = 0; gr_pt < MAX_GRID_PT_; gr_pt++) { te_progress.Update( n_finished ); if (! this->skipS_) { @@ -1745,21 +1747,24 @@ void Action_GIST::Print() { //mprintf("DEBUG1: dbl=%f NNs=%f\n", dbl, NNs); } } // END loop over all waters for this voxel - #ifdef _OPENMP - #pragma omp critical +# ifdef _OPENMP +# pragma omp critical +# endif { - #endif - nwts += vox_nwts; - ++n_finished; - if (strans_norm != 0) { - dTStrans_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total - * (strans_norm/nw_total + Constants::EULER_MASC)); - dTSsix_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total - * (ssix_norm/nw_total + Constants::EULER_MASC)); - } - #ifdef _OPENMP + nwts += vox_nwts; + ++n_finished; + if (strans_norm != 0) { + dTStrans_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + * (strans_norm/nw_total + Constants::EULER_MASC)); + dTSsix_->SetGrid(gr_pt, Constants::GASK_KCAL * temperature_ * nw_total + * (ssix_norm/nw_total + Constants::EULER_MASC)); + } } - #endif + } else { // boundary +# ifdef _OPENMP +# pragma omp atomic +# endif + ++n_finished; } } } // END loop over all grid points (voxels) @@ -1788,7 +1793,7 @@ void Action_GIST::Print() { SumEVV(); #endif - // Remove solvent-solvent energy in voxels without solvent (i.e., at the solute) + // Remove solute-solvent energy in voxels without solvent (i.e., at the solute) for (size_t i = 0; i < Esw_->Size(); ++i) { if (N_waters_[i] == 0) { Esw_->SetGrid(i, 0.0); @@ -1816,9 +1821,6 @@ void Action_GIST::Print() { mprintf("\tCalculating average voxel energies:\n"); } Farray Eww_norm = NormalizeDataSet(*Eww_, N_waters_); - // To account for double counting. - /* for (size_t i = 0; i < Eww_norm.size(); ++i) { Eww_norm[i] *= 0.5; } */ - /* Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (2.0 * NFRAME_ * Vvox)); */ Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (NFRAME_ * Vvox)); Farray Esw_norm = NormalizeDataSet(*Esw_, N_waters_); Farray Esw_dens = DensityWeightDataSet(*Esw_); diff --git a/test/Test_GIST_Order/RunTest.sh b/test/Test_GIST_Order/RunTest.sh index 4fc984c73c..71a6a22c71 100755 --- a/test/Test_GIST_Order/RunTest.sh +++ b/test/Test_GIST_Order/RunTest.sh @@ -13,7 +13,7 @@ UNITNAME='TIP3P water cluster test' cat > gist.in < gist.in < gist.in < Date: Wed, 23 Mar 2022 10:23:33 +0100 Subject: [PATCH 14/37] In GIST, fix timing of CUDA energy being double-counted --- src/Action_GIST.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 139279c4cf..970aa4d803 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1975,7 +1975,6 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { std::vector eww_result(this->numberAtoms_); std::vector esw_result(this->numberAtoms_); std::vector > order_indices; - this->gist_nonbond_.Start(); float *recip = NULL; float *ucell = NULL; @@ -2081,7 +2080,6 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { } } - this->gist_nonbond_.Stop(); } /** From 018eae032d196b1ff65e3caa4017e8ce63987151 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Mon, 4 Apr 2022 15:57:38 +0200 Subject: [PATCH 15/37] In GIST, rename N_waters_ to N_solvent_ and update tests. --- src/Action_GIST.cpp | 45 +- src/Action_GIST.h | 6 +- test/Test_GIST/Gist3-output.dat.save | 494 +++++++++--------- test/Test_GIST/Gist4-Eww-dens.dx.save | 442 ++++++++-------- test/Test_GIST/Gist4-Info.dat.save | 8 +- .../Gist4-Solute-Etot-pme-dens.dx.save | 26 +- test/Test_GIST/Gist5-Info.dat.save | 4 +- 7 files changed, 513 insertions(+), 512 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 970aa4d803..578166f1e6 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -15,20 +15,19 @@ # include #endif -// TO-DO: In Cuda kernel: atoms in the same mol might have the same atom_type. This would mess with the neighbor calc. +// Note: The Order calculation is not updated for solvents other than water. +// E.g., it does not use rigidAtomIndices[0]. +// It will not crash, but also not produce useful results. +// +// The neighbor calculation is also not updated. The distance cutoff is hard-coded to 3.5 +// Angstrom, which is reasonable only for water. +// +// In the CUDA kernel, the neighbor calc uses the atom type to choose which atom to use. +// This is not reasonable with non-water solvents. + // Crashes with zero solvent molecules -// TO-DO: Consistent neighbor calculation with CUDA/PME/CPU -// TO-DO: Make sure that neighbor and order uses N_main_solvent_ -// TO-DO: Make sure that neighbor and order use rigidAtomIndices_[0] -// TO-DO: update tests. currently need -a to get passing tests -// TO-DO: update GIST output version number. Leaving it at v2 for now to get passing tests. -// TO-DO: consistent scaling of Eww energy -// TO-DO: linearity check - -// Plan for multiple solvents -// OnGrid_idxs is used for Order and NonbondEnergy -> needs split -// OnGrid_XYZ is used in Order and NonbondEnergy, can be replaced for OnGrid_idxs + frame functions in Order, but not in NonbondEnergy -// + +// TO-DO: check for linear solvent molecules const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 @@ -347,7 +346,7 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb G_max_ = Vec3( (double)griddim_[0] * gridspacing_ + 1.5, (double)griddim_[1] * gridspacing_ + 1.5, (double)griddim_[2] * gridspacing_ + 1.5 ); - N_waters_.assign( MAX_GRID_PT_, 0 ); + N_solvent_.assign( MAX_GRID_PT_, 0 ); N_main_solvent_.assign( MAX_GRID_PT_, 0 ); N_solute_atoms_.assign( MAX_GRID_PT_, 0); N_hydrogens_.assign( MAX_GRID_PT_, 0 ); @@ -658,6 +657,8 @@ int Action_GIST::setSolventProperties(const Molecule& mol, const Topology& top) { mprintf("\tFirst solvent molecule '%s' is not water.\n", top.TruncResNameNum( top[o_idx].ResNum() ).c_str()); + mprintf("Warning: The neighbor and order calculations are not meant to be used with" + " solvents other than water!\n"); } #ifdef CUDA this->headAtomType_ = top[o_idx].TypeIndex(); @@ -1273,8 +1274,8 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { wXYZ+=3; ++N_ON_GRID_; } - ++N_waters_[voxel]; - max_nwat_ = std::max( N_waters_[voxel], max_nwat_ ); + ++N_solvent_[voxel]; + max_nwat_ = std::max( N_solvent_[voxel], max_nwat_ ); if (solventType_[mol_first] != UNKNOWN_MOLECULE_) { molDensitySets_[solventType_[mol_first]]->UpdateVoxel(voxel, 1.0); @@ -1390,7 +1391,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { // w3, x3, y3, z3, // w2, x2, y2, z2, // w1, x1, y1, z1); - // NOTE: No need for nw_angle_ here, it is same as N_waters_ + // NOTE: No need for nw_angle_ here, it is same as N_solvent_ gist_euler_.Stop(); // ----- DIPOLE -------------------------- gist_dipole_.Start(); @@ -1795,7 +1796,7 @@ void Action_GIST::Print() { // Remove solute-solvent energy in voxels without solvent (i.e., at the solute) for (size_t i = 0; i < Esw_->Size(); ++i) { - if (N_waters_[i] == 0) { + if (N_solvent_[i] == 0) { Esw_->SetGrid(i, 0.0); } } @@ -1811,7 +1812,7 @@ void Action_GIST::Print() { CopyArrayToDataSet(E_pme_, *PME_); CopyArrayToDataSet(U_E_pme_, *U_PME_); mprintf("\t Calculating average voxel energies: \n"); - PME_norm = NormalizeDataSet(*PME_, N_waters_); + PME_norm = NormalizeDataSet(*PME_, N_solvent_); PME_dens = DensityWeightDataSet(*PME_); U_PME_dens = DensityWeightDataSet(*U_PME_); infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*PME_) / NFRAME_); @@ -1820,9 +1821,9 @@ void Action_GIST::Print() { if (!skipE_) { mprintf("\tCalculating average voxel energies:\n"); } - Farray Eww_norm = NormalizeDataSet(*Eww_, N_waters_); + Farray Eww_norm = NormalizeDataSet(*Eww_, N_solvent_); Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (NFRAME_ * Vvox)); - Farray Esw_norm = NormalizeDataSet(*Esw_, N_waters_); + Farray Esw_norm = NormalizeDataSet(*Esw_, N_solvent_); Farray Esw_dens = DensityWeightDataSet(*Esw_); if (!skipE_) { infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(*Esw_) / NFRAME_); @@ -1903,7 +1904,7 @@ void Action_GIST::Print() { Esw_->ReverseIndex( gr_pt, i, j, k ); Vec3 XYZ = Esw_->Bin().Center( i, j, k ); - printer << gr_pt << XYZ[0] << XYZ[1] << XYZ[2] << N_waters_[gr_pt]; + printer << gr_pt << XYZ[0] << XYZ[1] << XYZ[2] << N_solvent_[gr_pt]; for (unsigned int i = 0; i < solventInfo_.unique_elements.size(); ++i) { printer << (*atomDensitySets_[i])[gr_pt]; } diff --git a/src/Action_GIST.h b/src/Action_GIST.h index c4de6b213d..ff8901927a 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -221,11 +221,11 @@ class Action_GIST : public Action { Iarray OnGrid_idxs_; ///< Indices for each water atom on the grid.* Iarray atom_voxel_; ///< Absolute grid voxel for each atom (OFF_GRID_ if atom not on grid).* std::vector atomIsSolute_; ///< True if atom is solute.+ - std::vector atomIsSolventO_; ///< True if atom is sovent O.+ + std::vector atomIsSolventO_; ///< True if atom is sovent O. Used to choose atoms for neighbor calc.+ Iarray U_idxs_; ///< Atom indices for solute atoms only.+ Iarray U_onGrid_idxs_; ///< Indices for each solute atom on the grid.* - Iarray N_waters_; ///< Number of waters (oxygen atoms) in each voxel.* - Iarray N_main_solvent_; ///< Number of waters (oxygen atoms) in each voxel.* + Iarray N_solvent_; ///< Number of solvent centers in each voxel.* + Iarray N_main_solvent_; ///< Number of main solvent (usually water) centers in each voxel.* Iarray N_solute_atoms_; ///< Number of solute atoms in each voxel.* Iarray N_hydrogens_; ///< Number of hydrogen atoms in each voxel.* # ifdef _OPENMP diff --git a/test/Test_GIST/Gist3-output.dat.save b/test/Test_GIST/Gist3-output.dat.save index 1ea6aba2e5..c38a975e69 100644 --- a/test/Test_GIST/Gist3-output.dat.save +++ b/test/Test_GIST/Gist3-output.dat.save @@ -24,7 +24,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 21 -9.44 -9.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 -9.44 -9.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23 -9.44 -9.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -24 -9.44 -9.75 2.33 1 23.9357 0 0 0 0 0 0 0 0.523869 0.654836 -9.41974 -11.7747 -0.840334 1.60985 0.478291 1.87791 4.8 6 0.846337 +24 -9.44 -9.75 2.33 1 23.9357 0 0 0 0 0 0 0 0.523869 0.654836 -9.41974 -11.7747 -0.840334 1.60985 0.478291 1.8779 4.8 6 0.846337 25 -9.44 -9.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26 -9.44 -9.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27 -9.44 -9.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -606,7 +606,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 603 -9.44 -2.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604 -9.44 -2.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605 -9.44 -2.25 -7.17 1 23.9357 0 0 0 0 0 0 0 0.124407 0.155509 -8.42931 -10.5366 -0.119318 1.86723 0.160397 1.87791 4 5 0.673861 -606 -9.44 -2.25 -6.67 1 23.9357 0 0 0 0 0 0 0 0.537364 0.671705 -9.3299 -11.6624 0.983372 1.58627 0.208003 1.87791 4 5 0.527086 +606 -9.44 -2.25 -6.67 1 23.9357 0 0 0 0 0 0 0 0.537364 0.671705 -9.32989 -11.6624 0.983372 1.58627 0.208003 1.87791 4 5 0.527086 607 -9.44 -2.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608 -9.44 -2.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609 -9.44 -2.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -880,7 +880,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 877 -9.44 0.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878 -9.44 0.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879 -9.44 0.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -880 -9.44 1.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.455649 -0.569561 -9.06343 -11.3293 -1.83173 -0.403887 -0.0904658 1.87791 4 5 0.775104 +880 -9.44 1.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.455649 -0.569561 -9.06343 -11.3293 -1.83173 -0.403887 -0.0904658 1.8779 4 5 0.775104 881 -9.44 1.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 882 -9.44 1.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883 -9.44 1.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1029,7 +1029,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 1026 -9.44 2.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1027 -9.44 2.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1028 -9.44 2.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1029 -9.44 2.75 4.83 1 23.9357 0 0 0 0 0 0 0 -8.98601 -11.2325 -3.23306 -4.04133 -1.57577 0.805252 0.628534 1.8779 2.4 3 -0.384673 +1029 -9.44 2.75 4.83 1 23.9357 0 0 0 0 0 0 0 -8.98601 -11.2325 -3.23306 -4.04133 -1.57577 0.805252 0.628534 1.87791 2.4 3 -0.384673 1030 -9.44 2.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1031 -9.44 2.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1032 -9.44 2.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1188,7 +1188,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 1185 -9.44 4.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1186 -9.44 4.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187 -9.44 4.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1188 -9.44 4.75 4.33 1 23.9357 0 0 0 0 0 0 0 -12.907 -16.1338 -0.956876 -1.19609 -1.66624 0.85473 -0.139984 1.87791 4 5 0.439624 +1188 -9.44 4.75 4.33 1 23.9357 0 0 0 0 0 0 0 -12.907 -16.1338 -0.956876 -1.1961 -1.66624 0.85473 -0.139984 1.87791 4 5 0.439624 1189 -9.44 4.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190 -9.44 4.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191 -9.44 4.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1196,7 +1196,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 1193 -9.44 4.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1194 -9.44 4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1195 -9.44 4.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1196 -9.44 4.75 8.33 1 23.9357 0 0 0 0 0 0 0 -4.47955 -5.59944 -6.32238 -7.90297 -1.79195 -0.308126 0.469584 1.87791 3.2 4 0.747039 +1196 -9.44 4.75 8.33 1 23.9357 0 0 0 0 0 0 0 -4.47955 -5.59944 -6.32238 -7.90298 -1.79195 -0.308126 0.469584 1.87791 3.2 4 0.747039 1197 -9.44 4.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1198 -9.44 4.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1199 -9.44 4.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1506,7 +1506,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 1503 -8.94 -9.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1504 -8.94 -9.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 -8.94 -9.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1506 -8.94 -9.25 3.33 1 23.9357 0 0.0278351 0.0347939 0 0 -0.891155 -1.11394 0.147823 0.184779 -8.33698 -10.4212 -1.08333 1.48332 -0.390731 1.87791 4 5 0.513068 +1506 -8.94 -9.25 3.33 1 23.9357 0 0.0278351 0.0347939 0 0 -0.891155 -1.11394 0.147823 0.184779 -8.33698 -10.4212 -1.08333 1.48333 -0.390731 1.87791 4 5 0.513068 1507 -8.94 -9.25 3.83 1 23.9357 0 0.0278351 0.0347939 0 0 -0.891155 -1.11394 0.399484 0.499355 -9.46079 -11.826 -0.789687 1.70376 -0.0103483 1.8779 4 5 0.610405 1508 -8.94 -9.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1509 -8.94 -9.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1648,7 +1648,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 1645 -8.94 -7.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1646 -8.94 -7.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1647 -8.94 -7.25 -6.17 2 47.8714 0 -1.02427 -0.640166 -0.308702 -0.192939 -2.30979 -1.44362 -1.35632 -0.847703 -14.7694 -9.23085 -1.16057 -0.47138 -2.29903 2.61814 12 7.5 0.679853 -1648 -8.94 -7.25 -5.67 1 23.9357 0 -0.435706 -0.544632 0 0 0.297522 0.371902 -0.541125 -0.676406 -6.29685 -7.87106 0.464233 -1.07786 -1.46603 1.87791 4.8 6 0.795313 +1648 -8.94 -7.25 -5.67 1 23.9357 0 -0.435706 -0.544632 0 0 0.297522 0.371902 -0.541125 -0.676406 -6.29685 -7.87107 0.464233 -1.07786 -1.46603 1.87791 4.8 6 0.795313 1649 -8.94 -7.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1650 -8.94 -7.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1651 -8.94 -7.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2008,7 +2008,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2005 -8.94 -2.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2006 -8.94 -2.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2007 -8.94 -2.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2008 -8.94 -2.75 -5.67 1 23.9357 0 -0.711739 -0.889674 0 0 -0.956879 -1.1961 -0.732237 -0.915297 -4.35896 -5.4487 0.475491 0.446404 -1.76101 1.87791 4.8 6 0.313766 +2008 -8.94 -2.75 -5.67 1 23.9357 0 -0.711739 -0.889674 0 0 -0.956878 -1.1961 -0.732237 -0.915297 -4.35896 -5.4487 0.475491 0.446404 -1.76101 1.87791 4.8 6 0.313766 2009 -8.94 -2.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2010 -8.94 -2.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2011 -8.94 -2.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2073,7 +2073,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2070 -8.94 -2.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2071 -8.94 -2.25 5.83 1 23.9357 0 0 0 0 0 0 0 -3.35343 -4.19179 -5.29595 -6.61994 0.969791 -1.08132 1.19029 1.87791 2.4 3 0.312021 2072 -8.94 -2.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2073 -8.94 -2.25 6.83 1 23.9357 0 -0.00241069 -0.00301336 0 0 1.47722 1.84652 -2.48943 -3.11178 -4.88829 -6.11036 0.525796 0.720282 1.65265 1.87791 3.2 4 0.144284 +2073 -8.94 -2.25 6.83 1 23.9357 0 -0.00241068 -0.00301335 0 0 1.47722 1.84652 -2.48943 -3.11178 -4.88829 -6.11036 0.525796 0.720282 1.65265 1.87791 3.2 4 0.144284 2074 -8.94 -2.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2075 -8.94 -2.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2076 -8.94 -2.25 8.33 1 23.9357 0 0 0 0 0 0 0 0.82074 1.02593 -7.35395 -9.19244 1.11213 -0.221234 -1.49692 1.8779 4 5 0.708128 @@ -2114,7 +2114,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2111 -8.94 -1.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2112 -8.94 -1.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2113 -8.94 -1.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2114 -8.94 -1.75 7.33 1 23.9357 0 -0.00241069 -0.00301336 0 0 1.47722 1.84652 -2.58852 -3.23565 -4.68836 -5.86045 0.833792 1.2411 1.13622 1.87791 2.4 3 0.223542 +2114 -8.94 -1.75 7.33 1 23.9357 0 -0.00241068 -0.00301335 0 0 1.47722 1.84652 -2.58852 -3.23565 -4.68836 -5.86045 0.833792 1.2411 1.13622 1.87791 2.4 3 0.223542 2115 -8.94 -1.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116 -8.94 -1.75 8.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 -8.94 -1.75 8.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2207,7 +2207,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2204 -8.94 -0.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2205 -8.94 -0.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2206 -8.94 -0.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2207 -8.94 -0.25 -6.17 1 23.9357 0 0.432997 0.541246 0 0 0.00290733 0.00363416 -0.0239118 -0.0298898 -9.72073 -12.1509 -0.389628 1.83365 0.111572 1.87791 4 5 0.583236 +2207 -8.94 -0.25 -6.17 1 23.9357 0 0.432997 0.541246 0 0 0.00290732 0.00363415 -0.0239118 -0.0298898 -9.72073 -12.1509 -0.389628 1.83365 0.111572 1.87791 4 5 0.583236 2208 -8.94 -0.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209 -8.94 -0.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2210 -8.94 -0.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2382,7 +2382,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2379 -8.94 1.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2380 -8.94 1.75 0.33 1 23.9357 0 -0.376771 -0.470964 0 0 -3.05323 -3.81654 -0.692626 -0.865783 -7.18138 -8.97673 -1.30734 0.688152 1.15924 1.87791 2.4 3 0.124832 2381 -8.94 1.75 0.83 1 23.9357 0 -0.402282 -0.502852 0 0 -3.05323 -3.81654 -2.25558 -2.81947 -6.9655 -8.70687 -1.22261 0.505032 1.33293 1.87791 3.2 4 0.209154 -2382 -8.94 1.75 1.33 1 23.9357 0 0.0344606 0.0430758 0 0 -1.51215 -1.89018 -3.87268 -4.84084 -5.06257 -6.32821 -1.57688 0.4558 0.91227 1.8779 3.2 4 0.472371 +2382 -8.94 1.75 1.33 1 23.9357 0 0.0344606 0.0430758 0 0 -1.51215 -1.89018 -3.87267 -4.84084 -5.06257 -6.32821 -1.57688 0.4558 0.91227 1.8779 3.2 4 0.472371 2383 -8.94 1.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2384 -8.94 1.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2385 -8.94 1.75 2.83 1 23.9357 0 -1.51922 -1.89903 0 0 -3.19204 -3.99005 -8.24529 -10.3066 -4.3406 -5.42575 -1.81725 -0.186278 0.435235 1.87791 3.2 4 0.273874 @@ -2540,7 +2540,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2537 -8.94 3.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2538 -8.94 3.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2539 -8.94 3.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2540 -8.94 3.75 0.33 1 23.9357 0 0 0 0 0 0 0 -0.163424 -0.204279 -5.96596 -7.45745 0.552326 1.78652 0.17267 1.87791 4 5 0.657352 +2540 -8.94 3.75 0.33 1 23.9357 0 0 0 0 0 0 0 -0.163424 -0.204279 -5.96596 -7.45744 0.552326 1.78652 0.17267 1.8779 4 5 0.657352 2541 -8.94 3.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2542 -8.94 3.75 1.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2543 -8.94 3.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2668,7 +2668,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2665 -8.94 5.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2666 -8.94 5.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2667 -8.94 5.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2668 -8.94 5.25 4.33 1 23.9357 0 -0.930583 -1.16323 0 0 -1.83001 -2.28752 -12.731 -15.9138 -0.985002 -1.23125 -1.79546 0.345654 -0.428233 1.87791 4 5 0.210132 +2668 -8.94 5.25 4.33 1 23.9357 0 -0.930583 -1.16323 0 0 -1.83001 -2.28752 -12.7311 -15.9138 -0.985002 -1.23125 -1.79546 0.345654 -0.428233 1.87791 4 5 0.210132 2669 -8.94 5.25 4.83 1 23.9357 0 -0.930583 -1.16323 0 0 -1.83001 -2.28752 -11.3409 -14.1762 -1.02981 -1.28726 -1.8381 -0.0315118 0.383303 1.87791 4 5 0.0548596 2670 -8.94 5.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2671 -8.94 5.25 5.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2780,7 +2780,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2777 -8.94 6.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2778 -8.94 6.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2779 -8.94 6.75 -0.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2780 -8.94 6.75 0.33 1 23.9357 0 -1.35796 -1.69745 0 0 -2.6714 -3.33926 -8.87888 -11.0986 -5.15396 -6.44244 -0.147976 1.32535 -1.32215 1.87791 3.2 4 0.559445 +2780 -8.94 6.75 0.33 1 23.9357 0 -1.35796 -1.69745 0 0 -2.6714 -3.33925 -8.87888 -11.0986 -5.15396 -6.44244 -0.147976 1.32535 -1.32215 1.87791 3.2 4 0.559445 2781 -8.94 6.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2782 -8.94 6.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2783 -8.94 6.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -2810,7 +2810,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 2807 -8.94 7.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2808 -8.94 7.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2809 -8.94 7.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -2810 -8.94 7.25 -4.67 1 23.9357 0 -0.177548 -0.221934 0 0 0.119007 0.148759 -0.3528 -0.441 -7.49165 -9.36456 -1.85095 0.306411 0.0814024 1.87791 4 5 0.281744 +2810 -8.94 7.25 -4.67 1 23.9357 0 -0.177548 -0.221934 0 0 0.119007 0.148759 -0.3528 -0.441 -7.49165 -9.36456 -1.85095 0.306411 0.0814024 1.8779 4 5 0.281744 2811 -8.94 7.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2812 -8.94 7.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2813 -8.94 7.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3322,7 +3322,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 3319 -8.44 -4.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3320 -8.44 -4.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3321 -8.44 -4.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3322 -8.44 -4.25 -8.67 1 23.9357 0 0.174707 0.218383 0 0 -1.80147 -2.25184 0.424724 0.530905 -6.23732 -7.79664 0.499802 1.72973 0.533631 1.87791 3.2 4 0.764 +3322 -8.44 -4.25 -8.67 1 23.9357 0 0.174707 0.218383 0 0 -1.80147 -2.25184 0.424724 0.530905 -6.23731 -7.79664 0.499802 1.72973 0.533631 1.87791 3.2 4 0.764 3323 -8.44 -4.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3324 -8.44 -4.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3325 -8.44 -4.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3575,7 +3575,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 3572 -8.44 -1.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3573 -8.44 -1.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3574 -8.44 -1.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3575 -8.44 -1.25 -2.17 1 23.9357 0 -0.326505 -0.408131 0 0 -1.26273 -1.57841 0.912744 1.14093 -10.0896 -12.612 -1.68717 0.388903 0.727142 1.87791 3.2 4 0.641082 +3575 -8.44 -1.25 -2.17 1 23.9357 0 -0.326505 -0.408131 0 0 -1.26273 -1.57841 0.912744 1.14093 -10.0896 -12.612 -1.68717 0.388903 0.727141 1.87791 3.2 4 0.641082 3576 -8.44 -1.25 -1.67 1 23.9357 0 -0.326505 -0.408131 0 0 -1.26273 -1.57841 0.174113 0.217641 -5.16021 -6.45026 -1.60242 0.184358 0.961662 1.87791 4.8 6 0.720422 3577 -8.44 -1.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3578 -8.44 -1.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3607,7 +3607,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 3604 -8.44 -0.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3605 -8.44 -0.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3606 -8.44 -0.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3607 -8.44 -0.75 -6.17 1 23.9357 0 0.432997 0.541246 0 0 0.00290733 0.00363416 0.812559 1.0157 -9.99638 -12.4955 0.585919 1.04449 1.44647 1.87791 4 5 0.351468 +3607 -8.44 -0.75 -6.17 1 23.9357 0 0.432997 0.541246 0 0 0.00290732 0.00363415 0.812559 1.0157 -9.99637 -12.4955 0.585919 1.04449 1.44647 1.87791 4 5 0.351468 3608 -8.44 -0.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3609 -8.44 -0.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3610 -8.44 -0.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3800,7 +3800,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 3797 -8.44 1.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3798 -8.44 1.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3799 -8.44 1.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3800 -8.44 1.75 -9.67 1 23.9357 11.9678 0 0 0 0 0 0 0.235587 0.294484 -5.85673 -7.32091 -1.20177 -1.19112 0.814556 1.87791 4.8 6 0.756748 +3800 -8.44 1.75 -9.67 1 23.9357 11.9678 0 0 0 0 0 0 0.235587 0.294484 -5.85673 -7.32091 -1.20177 -1.19113 0.814556 1.87791 4.8 6 0.756748 3801 -8.44 1.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3802 -8.44 1.75 -8.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3803 -8.44 1.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -3998,7 +3998,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 3995 -8.44 3.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3996 -8.44 3.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3997 -8.44 3.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3998 -8.44 3.75 9.33 1 23.9357 0 -0.552283 -0.690353 0 0 -0.0704904 -0.088113 -1.3245 -1.65562 -6.14707 -7.68383 -1.54936 0.854755 -0.628805 1.87791 3.2 4 0.304521 +3998 -8.44 3.75 9.33 1 23.9357 0 -0.552283 -0.690353 0 0 -0.0704904 -0.088113 -1.3245 -1.65562 -6.14706 -7.68383 -1.54936 0.854755 -0.628805 1.87791 3.2 4 0.304521 3999 -8.44 3.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4000 -8.44 4.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4001 -8.44 4.25 -9.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -4038,7 +4038,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 4035 -8.44 4.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4036 -8.44 4.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4037 -8.44 4.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4038 -8.44 4.25 9.33 1 23.9357 0 -0.552283 -0.690353 0 0 -0.0668129 -0.0835162 2.46908 3.08635 -6.56191 -8.20238 -0.566487 -1.57138 -0.858125 1.87791 2.4 3 0.475351 +4038 -8.44 4.25 9.33 1 23.9357 0 -0.552283 -0.690353 0 0 -0.066813 -0.0835162 2.46908 3.08635 -6.56191 -8.20238 -0.566487 -1.57138 -0.858125 1.87791 2.4 3 0.475351 4039 -8.44 4.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4040 -8.44 4.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4041 -8.44 4.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -4179,7 +4179,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 4176 -8.44 6.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4177 -8.44 6.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4178 -8.44 6.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4179 -8.44 6.25 -0.17 1 23.9357 0 -0.601678 -0.752097 0 0 -2.6714 -3.33926 -9.82164 -12.277 -4.27997 -5.34997 -0.210712 1.50809 -1.09899 1.8779 2.4 3 0.359301 +4179 -8.44 6.25 -0.17 1 23.9357 0 -0.601678 -0.752097 0 0 -2.6714 -3.33925 -9.82164 -12.277 -4.27997 -5.34996 -0.210712 1.50809 -1.09899 1.8779 2.4 3 0.359301 4180 -8.44 6.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4181 -8.44 6.25 0.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4182 -8.44 6.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -4338,7 +4338,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 4335 -7.94 -9.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4336 -7.94 -9.75 -1.67 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4337 -7.94 -9.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4338 -7.94 -9.75 -0.67 1 23.9357 0 0 0 0 0 0 0 0.517958 0.647448 -6.97575 -8.71968 1.53873 -0.0420641 -1.07567 1.87791 4 5 0.639799 +4338 -7.94 -9.75 -0.67 1 23.9357 0 0 0 0 0 0 0 0.517958 0.647448 -6.97574 -8.71968 1.53873 -0.0420641 -1.07567 1.87791 4 5 0.639799 4339 -7.94 -9.75 -0.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4340 -7.94 -9.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4341 -7.94 -9.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -4365,7 +4365,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 4362 -7.94 -9.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4363 -7.94 -9.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4364 -7.94 -9.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4365 -7.94 -9.25 -7.17 1 23.9357 0 -0.0181031 -0.0226289 0 0 -0.0155277 -0.0194096 -0.386897 -0.483621 -8.02276 -10.0285 -0.999013 -1.16529 1.08194 1.8779 4.8 6 0.812983 +4365 -7.94 -9.25 -7.17 1 23.9357 0 -0.0181032 -0.0226289 0 0 -0.0155277 -0.0194096 -0.386897 -0.483621 -8.02276 -10.0285 -0.999013 -1.16529 1.08194 1.8779 4.8 6 0.812983 4366 -7.94 -9.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4367 -7.94 -9.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4368 -7.94 -9.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -4839,7 +4839,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 4836 -7.94 -3.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4837 -7.94 -3.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4838 -7.94 -3.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -4839 -7.94 -3.75 9.83 1 23.9357 0 0 0 0 0 0 0 0.437619 0.547024 -8.24175 -10.3022 1.70099 0.715281 0.348642 1.87791 4.8 6 0.41905 +4839 -7.94 -3.75 9.83 1 23.9357 0 0 0 0 0 0 0 0.437619 0.547024 -8.24175 -10.3022 1.70098 0.715281 0.348642 1.87791 4.8 6 0.41905 4840 -7.94 -3.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4841 -7.94 -3.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4842 -7.94 -3.25 -8.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -5131,7 +5131,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 5128 -7.94 0.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5129 -7.94 0.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5130 -7.94 0.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -5131 -7.94 0.25 -4.17 1 23.9357 0 -0.298869 -0.373586 0 0 0.203951 0.254939 0.17987 0.224837 -9.40974 -11.7622 1.09268 -0.410593 1.47105 1.8779 4 5 0.623355 +5131 -7.94 0.25 -4.17 1 23.9357 0 -0.298869 -0.373586 0 0 0.203951 0.254939 0.17987 0.224837 -9.40974 -11.7622 1.09267 -0.410593 1.47105 1.8779 4 5 0.623355 5132 -7.94 0.25 -3.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5133 -7.94 0.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5134 -7.94 0.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -5202,7 +5202,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 5199 -7.94 0.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5200 -7.94 1.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5201 -7.94 1.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -5202 -7.94 1.25 -8.67 1 23.9357 0 0 0 0 0 0 0 0.328581 0.410726 -6.82167 -8.52709 0.28542 1.68189 0.785047 1.8779 4.8 6 0.205744 +5202 -7.94 1.25 -8.67 1 23.9357 0 0 0 0 0 0 0 0.328581 0.410726 -6.82168 -8.52709 0.28542 1.68189 0.785047 1.8779 4.8 6 0.205744 5203 -7.94 1.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5204 -7.94 1.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5205 -7.94 1.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -6111,7 +6111,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 6108 -7.44 -5.75 4.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6109 -7.44 -5.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6110 -7.44 -5.75 5.33 1 23.9357 0 -0.0850342 -0.106293 0 0 -0.148015 -0.185019 -1.06822 -1.33527 -6.22324 -7.77905 1.01606 -0.780306 -1.37305 1.8779 4.8 6 0.530818 -6111 -7.44 -5.75 5.83 1 23.9357 0 -0.0850342 -0.106293 0 0 -0.148015 -0.185019 0.265225 0.331532 -6.88917 -8.61147 1.86045 0.242004 -0.0817737 1.87791 4.8 6 0.664583 +6111 -7.44 -5.75 5.83 1 23.9357 0 -0.0850342 -0.106293 0 0 -0.148015 -0.185019 0.265225 0.331532 -6.88918 -8.61147 1.86045 0.242004 -0.0817737 1.87791 4.8 6 0.664583 6112 -7.44 -5.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6113 -7.44 -5.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6114 -7.44 -5.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -6203,7 +6203,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 6200 -7.44 -4.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6201 -7.44 -4.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6202 -7.44 -4.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -6203 -7.44 -4.25 -8.17 1 23.9357 0 0 0 0 0 0 0 0.687517 0.859397 -9.10994 -11.3874 0.131191 1.47681 1.15254 1.87791 5.6 7 0.695043 +6203 -7.44 -4.25 -8.17 1 23.9357 0 0 0 0 0 0 0 0.687518 0.859397 -9.10994 -11.3874 0.131191 1.47681 1.15254 1.87791 5.6 7 0.695043 6204 -7.44 -4.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6205 -7.44 -4.25 -7.17 1 23.9357 0 -0.59307 -0.741338 0 0 -1.41104 -1.7638 -1.0631 -1.32887 -9.50256 -11.8782 -1.15509 -0.579469 -1.36253 1.8779 4.8 6 0.559979 6206 -7.44 -4.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -6398,7 +6398,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 6395 -7.44 -2.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6396 -7.44 -2.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6397 -7.44 -2.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -6398 -7.44 -2.25 9.33 1 23.9357 0 0.0842275 0.105284 0 0 -2.05079 -2.56349 -0.133089 -0.166361 -8.65609 -10.8201 -0.388928 1.83717 0.00943314 1.87791 4 5 0.800975 +6398 -7.44 -2.25 9.33 1 23.9357 0 0.0842275 0.105284 0 0 -2.05079 -2.56349 -0.133089 -0.166361 -8.65609 -10.8201 -0.388928 1.83716 0.00943314 1.87791 4 5 0.800975 6399 -7.44 -2.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6400 -7.44 -1.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6401 -7.44 -1.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -6572,7 +6572,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 6569 -7.44 0.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6570 -7.44 0.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6571 -7.44 0.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -6572 -7.44 0.25 -3.67 1 23.9357 0 -0.796047 -0.995059 0 0 -2.58122 -3.22653 -0.67587 -0.844838 -8.53755 -10.6719 -0.467527 1.80387 0.232391 1.87791 3.2 4 0.613482 +6572 -7.44 0.25 -3.67 1 23.9357 0 -0.796047 -0.995059 0 0 -2.58122 -3.22653 -0.675871 -0.844838 -8.53755 -10.6719 -0.467527 1.80387 0.232391 1.87791 3.2 4 0.613482 6573 -7.44 0.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6574 -7.44 0.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6575 -7.44 0.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -7008,7 +7008,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 7005 -7.44 5.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7006 -7.44 5.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7007 -7.44 5.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7008 -7.44 5.75 -5.67 1 23.9357 0 -0.252485 -0.315606 0 0 0.590414 0.738017 0.87208 1.0901 -7.7029 -9.62863 -1.40504 -0.630367 1.07472 1.87791 3.2 4 0.534531 +7008 -7.44 5.75 -5.67 1 23.9357 0 -0.252485 -0.315606 0 0 0.590414 0.738018 0.87208 1.0901 -7.7029 -9.62863 -1.40504 -0.630367 1.07472 1.87791 3.2 4 0.534531 7009 -7.44 5.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7010 -7.44 5.75 -4.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7011 -7.44 5.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -7047,7 +7047,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 7044 -7.44 6.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7045 -7.44 6.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7046 -7.44 6.25 -6.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7047 -7.44 6.25 -6.17 1 23.9357 0 -0.252485 -0.315606 0 0 0.590414 0.738017 -0.944684 -1.18085 -5.88053 -7.35066 -0.633706 1.43587 -1.03112 1.87791 4.8 6 0.517102 +7047 -7.44 6.25 -6.17 1 23.9357 0 -0.252485 -0.315606 0 0 0.590414 0.738018 -0.944684 -1.18085 -5.88053 -7.35066 -0.633706 1.43587 -1.03112 1.87791 4.8 6 0.517102 7048 -7.44 6.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7049 -7.44 6.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7050 -7.44 6.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -7301,7 +7301,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 7298 -6.94 -8.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7299 -6.94 -8.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7300 -6.94 -8.75 0.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -7301 -6.94 -8.75 0.83 1 23.9357 0 0 0 0 0 0 0 1.07545 1.34431 -9.5205 -11.9006 1.44949 0.871235 0.816376 1.87791 5.6 7 0.373033 +7301 -6.94 -8.75 0.83 1 23.9357 0 0 0 0 0 0 0 1.07545 1.34431 -9.52049 -11.9006 1.44949 0.871235 0.816376 1.87791 5.6 7 0.373033 7302 -6.94 -8.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7303 -6.94 -8.75 1.83 0 0 0 0 0 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4.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8374 -6.94 4.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8375 -6.94 4.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -8376 -6.94 4.75 -1.67 1 23.9357 0 0 0 0 0 0 0 -2.31242 -2.89053 -6.86106 -8.57633 1.7513 0.185465 0.651984 1.8779 4 5 0.567161 +8376 -6.94 4.75 -1.67 1 23.9357 0 0 0 0 0 0 0 -2.31242 -2.89053 -6.86106 -8.57633 1.7513 0.185465 0.651983 1.8779 4 5 0.567161 8377 -6.94 4.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8378 -6.94 4.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8379 -6.94 4.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -8904,7 +8904,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 8901 -6.44 -6.75 0.83 1 23.9357 0 0.0758949 0.0948686 0 0 0.700209 0.875261 -0.377221 -0.471526 -8.70954 -10.8869 1.64299 -0.515412 0.749303 1.87791 3.2 4 0.768168 8902 -6.44 -6.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8903 -6.44 -6.75 1.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 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0.702737 1.87791 3.2 4 0.524478 +10061 -6.44 7.75 0.83 1 23.9357 11.9678 0 0 0 0 0 0 -2.87412 -3.59264 -4.10035 -5.12544 -1.26599 1.19581 0.702737 1.8779 3.2 4 0.524478 10062 -6.44 7.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10063 -6.44 7.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10064 -6.44 7.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -10165,7 +10165,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 10162 -5.94 -8.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10163 -5.94 -8.75 -8.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10164 -5.94 -8.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -10165 -5.94 -8.75 -7.17 1 23.9357 0 0.157136 0.19642 0 0 -0.775536 -0.96942 1.05199 1.31499 -6.49052 -8.11315 1.27588 0.718659 1.17567 1.87791 3.2 4 0.00929038 +10165 -5.94 -8.75 -7.17 1 23.9357 0 0.157136 0.19642 0 0 -0.775536 -0.96942 1.05199 1.31499 -6.49052 -8.11315 1.27587 0.718659 1.17567 1.87791 3.2 4 0.00929038 10166 -5.94 -8.75 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voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 10633 -5.94 -3.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10634 -5.94 -3.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10635 -5.94 -3.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -10636 -5.94 -3.25 8.33 1 23.9357 0 0.103401 0.129251 0 0 -1.79524 -2.24405 -0.0675464 -0.084433 -7.01832 -8.77289 -0.419136 1.82651 -0.12125 1.87791 3.2 4 0.394504 +10636 -5.94 -3.25 8.33 1 23.9357 0 0.103401 0.129251 0 0 -1.79524 -2.24405 -0.0675464 -0.084433 -7.01832 -8.7729 -0.419136 1.82651 -0.12125 1.87791 3.2 4 0.394504 10637 -5.94 -3.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10638 -5.94 -3.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10639 -5.94 -3.25 9.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -10691,7 +10691,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 10688 -5.94 -2.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10689 -5.94 -2.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10690 -5.94 -2.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -10691 -5.94 -2.25 -4.17 1 23.9357 0 -0.0343452 -0.0429314 0 0 -0.52183 -0.652287 -1.24928 -1.5616 -7.06886 -8.83607 0.130431 1.86036 -0.220443 1.87791 2.4 3 0.254108 +10691 -5.94 -2.25 -4.17 1 23.9357 0 -0.0343451 -0.0429314 0 0 -0.52183 -0.652287 -1.24928 -1.5616 -7.06886 -8.83607 0.130431 1.86036 -0.220443 1.87791 2.4 3 0.254108 10692 -5.94 -2.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10693 -5.94 -2.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10694 -5.94 -2.25 -2.67 1 23.9357 0 -0.124449 -0.155561 0 0 -2.57023 -3.21278 -1.61156 -2.01445 -7.97957 -9.97446 -0.478697 1.61105 -0.837801 1.87791 4 5 0.642062 @@ -11172,7 +11172,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11169 -5.94 3.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11170 -5.94 3.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11171 -5.94 3.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11172 -5.94 3.75 -3.67 1 23.9357 0 0 0 0 0 0 0 -3.92215 -4.90269 -7.71183 -9.63978 1.35089 0.881924 0.961169 1.87791 2.4 3 0.461766 +11172 -5.94 3.75 -3.67 1 23.9357 0 0 0 0 0 0 0 -3.92215 -4.90269 -7.71183 -9.63978 1.35089 0.881923 0.961169 1.87791 2.4 3 0.461766 11173 -5.94 3.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11174 -5.94 3.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11175 -5.94 3.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -11253,7 +11253,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11250 -5.94 4.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11251 -5.94 4.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11252 -5.94 4.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11253 -5.94 4.75 -3.17 1 23.9357 0 -0.812772 -1.01596 0 0 -2.73683 -3.42104 -1.93404 -2.41755 -6.11544 -7.6443 1.43444 0.953027 0.748772 1.8779 2.4 3 0.0410752 +11253 -5.94 4.75 -3.17 1 23.9357 0 -0.812772 -1.01596 0 0 -2.73683 -3.42104 -1.93404 -2.41755 -6.11544 -7.6443 1.43444 0.953026 0.748772 1.8779 2.4 3 0.0410752 11254 -5.94 4.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11255 -5.94 4.75 -2.17 1 23.9357 0 -0.462811 -0.578514 0 0 0.61572 0.76965 -3.17623 -3.97029 -5.007 -6.25875 1.37919 -0.868366 0.932897 1.8779 2.4 3 0.532208 11256 -5.94 4.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -11283,7 +11283,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11280 -5.94 5.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11281 -5.94 5.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11282 -5.94 5.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11283 -5.94 5.25 -8.17 1 23.9357 0 -0.132514 -0.165643 0 0 0.539582 0.674478 -1.00129 -1.25161 -5.80584 -7.2573 0.357101 1.02174 -1.53462 1.87791 3.2 4 0.249136 +11283 -5.94 5.25 -8.17 1 23.9357 0 -0.132514 -0.165643 0 0 0.539582 0.674478 -1.00129 -1.25161 -5.80584 -7.25729 0.357101 1.02174 -1.53462 1.87791 3.2 4 0.249136 11284 -5.94 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-11515,7 +11515,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11512 -5.94 7.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11513 -5.94 7.75 6.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11514 -5.94 7.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11515 -5.94 7.75 7.83 1 23.9357 0 0 0 0 0 0 0 -4.78426 -5.98032 -7.6424 -9.55301 -0.717354 1.68443 -0.417875 1.87791 4 5 0.518162 +11515 -5.94 7.75 7.83 1 23.9357 0 0 0 0 0 0 0 -4.78426 -5.98032 -7.64241 -9.55301 -0.717354 1.68443 -0.417875 1.87791 4 5 0.518162 11516 -5.94 7.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11517 -5.94 7.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11518 -5.94 7.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -11531,7 +11531,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11528 -5.44 -9.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11529 -5.44 -9.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11530 -5.44 -9.75 -4.67 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g_H dTStrans-dens(kcal/mol/A^3) dTStra 12053 -5.44 -3.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12054 -5.44 -3.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12055 -5.44 -3.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -12056 -5.44 -3.25 -1.67 1 23.9357 0 -0.275854 -0.344818 0 0 0.607552 0.75944 -1.98555 -2.48194 -4.94085 -6.17607 -0.269654 1.67849 -0.797808 1.87791 4 5 0.162076 +12056 -5.44 -3.25 -1.67 1 23.9357 0 -0.275854 -0.344818 0 0 0.607552 0.75944 -1.98555 -2.48194 -4.94085 -6.17606 -0.269654 1.67849 -0.797808 1.87791 4 5 0.162076 12057 -5.44 -3.25 -1.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12058 -5.44 -3.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12059 -5.44 -3.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -13679,7 +13679,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 13676 -4.94 -1.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13677 -4.94 -1.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13678 -4.94 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0 -0.0118169 -0.0147711 0 0 1.61946 2.02432 -1.69055 -2.11319 -8.39165 -10.4896 0.889554 0.060602 -1.65274 1.87791 3.2 4 0.664434 13806 -4.94 0.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13807 -4.94 0.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13808 -4.94 0.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -14134,7 +14134,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 14131 -4.94 4.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14132 -4.94 4.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14133 -4.94 4.75 -3.17 1 23.9357 0 -0.888189 -1.11024 0 0 -2.01009 -2.51261 -2.94082 -3.67603 -4.74091 -5.92613 0.146011 1.34208 1.30538 1.8779 1.6 2 0.0245679 -14134 -4.94 4.75 -2.67 1 23.9357 11.9678 -0.888189 -1.11024 0 0 -0.584112 -0.73014 -3.29442 -4.11803 -5.99739 -7.49673 1.73171 0.310672 0.65664 1.8779 3.2 4 0.475847 +14134 -4.94 4.75 -2.67 1 23.9357 11.9678 -0.888189 -1.11024 0 0 -0.584112 -0.73014 -3.29442 -4.11803 -5.99738 -7.49673 1.73171 0.310672 0.65664 1.8779 3.2 4 0.475847 14135 -4.94 4.75 -2.17 0 0 35.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14136 -4.94 4.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14137 -4.94 4.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -14439,7 +14439,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 14436 -4.44 -9.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14437 -4.44 -9.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14438 -4.44 -9.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -14439 -4.44 -9.75 9.83 1 23.9357 0 0 0 0 0 0 0 -0.950638 -1.1883 -6.36819 -7.96023 0.216316 -0.663487 1.74342 1.87791 2.4 3 0.712626 +14439 -4.44 -9.75 9.83 1 23.9357 0 0 0 0 0 0 0 -0.950638 -1.1883 -6.36818 -7.96023 0.216316 -0.663487 1.74342 1.87791 2.4 3 0.712626 14440 -4.44 -9.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14441 -4.44 -9.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14442 -4.44 -9.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -14456,7 +14456,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 14453 -4.44 -9.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14454 -4.44 -9.25 -2.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14455 -4.44 -9.25 -2.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -14456 -4.44 -9.25 -1.67 1 23.9357 0 -2.48739 -3.10924 0 0 -1.61425 -2.01781 -1.50076 -1.87595 -6.42552 -8.03191 -1.26936 -1.15617 0.76061 1.87791 3.2 4 0.495 +14456 -4.44 -9.25 -1.67 1 23.9357 0 -2.48739 -3.10924 0 0 -1.61425 -2.01781 -1.50076 -1.87595 -6.42552 -8.0319 -1.26936 -1.15617 0.76061 1.87791 3.2 4 0.495 14457 -4.44 -9.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14458 -4.44 -9.25 -0.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14459 -4.44 -9.25 -0.17 1 23.9357 0 0 0 0 0 0 0 -1.05494 -1.31868 -7.43676 -9.29596 -0.271375 -1.50021 -1.09648 1.87791 4 5 0.818539 @@ -14627,7 +14627,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 14624 -4.44 -7.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14625 -4.44 -7.25 2.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14626 -4.44 -7.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -14627 -4.44 -7.25 3.83 1 23.9357 0 -0.302533 -0.378166 0 0 -0.73753 -0.921912 0.0101791 0.0127239 -8.058 -10.0725 0.9567 1.54355 -0.478231 1.87791 3.2 4 0.652316 +14627 -4.44 -7.25 3.83 1 23.9357 0 -0.302533 -0.378166 0 0 -0.73753 -0.921912 0.0101791 0.0127239 -8.058 -10.0725 0.956701 1.54355 -0.478231 1.87791 3.2 4 0.652316 14628 -4.44 -7.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14629 -4.44 -7.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14630 -4.44 -7.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -15121,7 +15121,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 15118 -4.44 -1.25 9.33 1 23.9357 0 0.0156289 0.0195362 0 0 -2.06171 -2.57714 -0.0379039 -0.0473799 -10.1671 -12.7088 0.386875 1.70635 0.682064 1.87791 3.2 4 0.519091 15119 -4.44 -1.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15120 -4.44 -0.75 -9.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -15121 -4.44 -0.75 -9.17 1 23.9357 0 -0.5837 -0.729625 0 0 -0.996002 -1.245 -0.972557 -1.2157 -8.63349 -10.7919 0.93081 1.39252 -0.84912 1.8779 3.2 4 0.680543 +15121 -4.44 -0.75 -9.17 1 23.9357 0 -0.5837 -0.729625 0 0 -0.996001 -1.245 -0.972557 -1.2157 -8.63349 -10.7919 0.93081 1.39252 -0.84912 1.8779 3.2 4 0.680543 15122 -4.44 -0.75 -8.67 1 23.9357 0 -0.535442 -0.669303 0 0 -1.20117 -1.50147 -0.817574 -1.02197 -7.30544 -9.1318 -0.571136 1.77222 0.244088 1.87791 4 5 0.21175 15123 -4.44 -0.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15124 -4.44 -0.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -15283,9 +15283,9 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 15280 -4.44 1.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15281 -4.44 1.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15282 -4.44 1.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -15283 -4.44 1.25 -8.17 1 23.9357 0 0 0 0 0 0 0 -0.184327 -0.230409 -8.79808 -10.9976 1.31635 0.944025 0.950039 1.87791 4 5 0.929586 +15283 -4.44 1.25 -8.17 1 23.9357 0 0 0 0 0 0 0 -0.184327 -0.230409 -8.79808 -10.9976 1.31635 0.944025 0.95004 1.87791 4 5 0.929586 15284 -4.44 1.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -15285 -4.44 1.25 -7.17 1 23.9357 0 -0.0118169 -0.0147712 0 0 1.61946 2.02432 0.438661 0.548327 -8.15818 -10.1977 -0.912329 0.691751 1.48851 1.87791 3.2 4 0.538679 +15285 -4.44 1.25 -7.17 1 23.9357 0 -0.0118169 -0.0147711 0 0 1.61946 2.02432 0.438661 0.548327 -8.15818 -10.1977 -0.912329 0.691751 1.48851 1.87791 3.2 4 0.538679 15286 -4.44 1.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15287 -4.44 1.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15288 -4.44 1.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -15611,7 +15611,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 15608 -4.44 5.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15609 -4.44 5.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15610 -4.44 5.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -15611 -4.44 5.25 -4.17 1 23.9357 0 0 0 0 0 0 0 -0.675915 -0.844893 -7.21608 -9.0201 -0.330992 1.8389 -0.188155 1.87791 4 5 0.523507 +15611 -4.44 5.25 -4.17 1 23.9357 0 0 0 0 0 0 0 -0.675915 -0.844893 -7.21608 -9.0201 -0.330992 1.8389 -0.188156 1.87791 4 5 0.523507 15612 -4.44 5.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15613 -4.44 5.25 -3.17 1 23.9357 11.9678 -0.106165 -0.132706 0 0 -0.584112 -0.73014 -0.809094 -1.01137 -10.1067 -12.6333 1.22197 1.28764 -0.612619 1.8779 3.2 4 0.549046 15614 -4.44 5.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -15767,7 +15767,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 15764 -4.44 7.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15765 -4.44 7.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15766 -4.44 7.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -15767 -4.44 7.25 -6.17 1 23.9357 0 0.0050668 0.0063335 0 0 -1.79685 -2.24606 -0.670509 -0.838136 -4.95042 -6.18803 1.38625 -0.58281 -1.1248 1.87791 5.6 7 0.460169 +15767 -4.44 7.25 -6.17 1 23.9357 0 0.00506679 0.00633349 0 0 -1.79685 -2.24606 -0.670509 -0.838136 -4.95042 -6.18803 1.38625 -0.58281 -1.1248 1.87791 5.6 7 0.460169 15768 -4.44 7.25 -5.67 1 23.9357 0 0.0598472 0.074809 0 0 -1.79685 -2.24606 -0.308309 -0.385386 -4.98887 -6.23609 0.802678 -1.18007 -1.22052 1.8779 5.6 7 0.592638 15769 -4.44 7.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15770 -4.44 7.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -15851,7 +15851,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 15848 -3.94 -9.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15849 -3.94 -9.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15850 -3.94 -9.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -15851 -3.94 -9.75 -4.17 1 23.9357 0 0 0 0 0 0 0 0.340497 0.425621 -6.45709 -8.07136 0.299113 1.42898 -1.18113 1.8779 4 5 0.349533 +15851 -3.94 -9.75 -4.17 1 23.9357 0 0 0 0 0 0 0 0.340497 0.425621 -6.45709 -8.07136 0.299112 1.42898 -1.18113 1.8779 4 5 0.349533 15852 -3.94 -9.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15853 -3.94 -9.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15854 -3.94 -9.75 -2.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -16193,7 +16193,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 16190 -3.94 -5.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16191 -3.94 -5.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16192 -3.94 -5.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -16193 -3.94 -5.75 6.83 1 23.9357 0 -0.171965 -0.214957 0 0 -2.00254 -2.50317 -0.884278 -1.10535 -6.11179 -7.63974 0.656284 -1.73775 -0.275767 1.8779 3.2 4 0.332019 +16193 -3.94 -5.75 6.83 1 23.9357 0 -0.171965 -0.214957 0 0 -2.00254 -2.50317 -0.884278 -1.10535 -6.11179 -7.63974 0.656285 -1.73775 -0.275767 1.8779 3.2 4 0.332019 16194 -3.94 -5.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16195 -3.94 -5.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16196 -3.94 -5.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -16220,7 +16220,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 16217 -3.94 -5.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16218 -3.94 -5.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16219 -3.94 -5.25 -0.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -16220 -3.94 -5.25 0.33 2 47.8714 0 -2.73804 -1.71127 -3.91693 -2.44808 -7.21845 -4.51153 -6.23899 -3.89937 -15.8017 -9.87603 -0.0650048 3.69958 -0.161324 3.70366 5.6 3.5 0.365443 +16220 -3.94 -5.25 0.33 2 47.8714 0 -2.73804 -1.71127 -3.91693 -2.44808 -7.21845 -4.51153 -6.23899 -3.89937 -15.8016 -9.87603 -0.0650048 3.69958 -0.161324 3.70366 5.6 3.5 0.365443 16221 -3.94 -5.25 0.83 1 23.9357 0 -0.872986 -1.09123 0 0 -3.83541 -4.79427 -4.19291 -5.24114 -6.86282 -8.57853 -0.114713 1.85721 0.253234 1.8779 2.4 3 0.26928 16222 -3.94 -5.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16223 -3.94 -5.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -16281,7 +16281,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 16278 -3.94 -4.75 9.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16279 -3.94 -4.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16280 -3.94 -4.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -16281 -3.94 -4.25 -9.17 1 23.9357 0 -0.20375 -0.254687 0 0 0.118702 0.148378 -0.963084 -1.20385 -9.42403 -11.78 0.919858 1.46022 -0.740371 1.87791 4 5 0.540594 +16281 -3.94 -4.25 -9.17 1 23.9357 0 -0.20375 -0.254687 0 0 0.118702 0.148378 -0.963084 -1.20385 -9.42403 -11.78 0.919858 1.46022 -0.740371 1.8779 4 5 0.540594 16282 -3.94 -4.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16283 -3.94 -4.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16284 -3.94 -4.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -16478,7 +16478,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 16475 -3.94 -2.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16476 -3.94 -2.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16477 -3.94 -2.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -16478 -3.94 -2.25 9.33 1 23.9357 0 -1.72102 -2.15128 0 0 0.743448 0.92931 -1.5094 -1.88675 -4.15971 -5.19964 1.34106 -0.620264 1.15904 1.87791 4 5 0.407524 +16478 -3.94 -2.25 9.33 1 23.9357 0 -1.72102 -2.15128 0 0 0.743448 0.92931 -1.5094 -1.88675 -4.15971 -5.19963 1.34106 -0.620264 1.15904 1.87791 4 5 0.407524 16479 -3.94 -2.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16480 -3.94 -1.75 -9.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16481 -3.94 -1.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -17400,7 +17400,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 17397 -3.44 -8.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17398 -3.44 -8.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.33 1 23.9357 0 -0.42168 -0.527099 0 0 -2.79104 -3.4888 -1.85478 -2.31848 -3.74554 -4.68192 0.25474 1.84349 0.251367 1.8779 4 5 0.241916 17621 -3.44 -5.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17622 -3.44 -5.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17623 -3.44 -5.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -18939,7 +18939,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 18936 -2.94 -7.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18937 -2.94 -7.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18938 -2.94 -7.25 -0.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -18939 -2.94 -7.25 -0.17 1 23.9357 0 -0.24578 -0.307225 0 0 -1.55482 -1.94353 -4.86601 -6.08251 -4.7215 -5.90187 -1.7854 0.282313 0.509105 1.87791 2.4 3 0.0435126 +18939 -2.94 -7.25 -0.17 1 23.9357 0 -0.24578 -0.307226 0 0 -1.55482 -1.94353 -4.86601 -6.08251 -4.7215 -5.90187 -1.7854 0.282313 0.509105 1.87791 2.4 3 0.0435126 18940 -2.94 -7.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18941 -2.94 -7.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18942 -2.94 -7.25 1.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -19239,7 +19239,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 19236 -2.94 -3.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19237 -2.94 -3.75 8.83 1 23.9357 0 0.627654 0.784567 0 0 1.46862 1.83578 -0.941103 -1.17638 -7.10819 -8.88524 0.753895 -1.68645 0.337735 1.87791 3.2 4 0.457744 19238 -2.94 -3.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -19239 -2.94 -3.75 9.83 1 23.9357 0 0 0 0 0 0 0 1.05688 1.3211 -7.85924 -9.82406 0.040896 1.22038 -1.42672 1.87791 5.6 7 0.333448 +19239 -2.94 -3.75 9.83 1 23.9357 0 0 0 0 0 0 0 1.05688 1.3211 -7.85924 -9.82405 0.040896 1.22038 -1.42672 1.87791 5.6 7 0.333448 19240 -2.94 -3.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.647097 -0.808871 -4.21887 -5.27358 -1.72755 -0.407057 -0.613518 1.8779 3.2 4 0.616194 19241 -2.94 -3.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19242 -2.94 -3.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -20093,7 +20093,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 20090 -2.94 7.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20091 -2.94 7.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20092 -2.94 7.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -20093 -2.94 7.25 -3.17 1 23.9357 0 0.558643 0.698303 0 0 -0.0217858 -0.0272323 -0.378011 -0.472513 -8.70687 -10.8836 1.43063 1.08561 0.548888 1.87791 4.8 6 0.729369 +20093 -2.94 7.25 -3.17 1 23.9357 0 0.558642 0.698303 0 0 -0.0217858 -0.0272323 -0.378011 -0.472513 -8.70687 -10.8836 1.43063 1.08561 0.548888 1.87791 4.8 6 0.729369 20094 -2.94 7.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20095 -2.94 7.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20096 -2.94 7.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -20160,7 +20160,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 20157 -2.94 7.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20158 -2.94 7.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20159 -2.94 7.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -20160 -2.44 -9.75 -9.67 1 23.9357 0 0 0 0 0 0 0 0.749725 0.937156 -5.88058 -7.35073 -0.520735 1.7743 0.327433 1.8779 5.6 7 0.499483 +20160 -2.44 -9.75 -9.67 1 23.9357 0 0 0 0 0 0 0 0.749725 0.937156 -5.88058 -7.35073 -0.520736 1.7743 0.327433 1.8779 5.6 7 0.499483 20161 -2.44 -9.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20162 -2.44 -9.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20163 -2.44 -9.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -20339,7 +20339,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 20336 -2.44 -7.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20337 -2.44 -7.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20338 -2.44 -7.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -20339 -2.44 -7.75 -0.17 1 23.9357 0 -0.300885 -0.376106 0 0 -2.38819 -2.98524 -4.46777 -5.58471 -6.37013 -7.96266 -1.76102 0.425396 -0.494346 1.87791 3.2 4 0.744573 +20339 -2.44 -7.75 -0.17 1 23.9357 0 -0.300885 -0.376106 0 0 -2.38819 -2.98523 -4.46776 -5.58471 -6.37013 -7.96266 -1.76102 0.425396 -0.494346 1.87791 3.2 4 0.744573 20340 -2.44 -7.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20341 -2.44 -7.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20342 -2.44 -7.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -20378,7 +20378,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 20375 -2.44 -7.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20376 -2.44 -7.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20377 -2.44 -7.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -20378 -2.44 -7.25 -0.67 1 23.9357 0 -0.544916 -0.681145 0 0 -3.2 -3.99999 -4.49717 -5.62146 -4.59652 -5.74565 -1.64829 -0.0623123 -0.897661 1.87791 3.2 4 0.646308 +20378 -2.44 -7.25 -0.67 1 23.9357 0 -0.544916 -0.681145 0 0 -3.19999 -3.99999 -4.49717 -5.62146 -4.59652 -5.74565 -1.64829 -0.0623123 -0.897661 1.87791 3.2 4 0.646308 20379 -2.44 -7.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20380 -2.44 -7.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20381 -2.44 -7.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -20443,7 +20443,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 20440 -2.44 -6.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20441 -2.44 -6.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20442 -2.44 -6.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -20443 -2.44 -6.25 -8.17 2 47.8714 0 -4.08171 -2.55107 -3.9299 -2.45619 -7.34009 -4.58756 3.44532 2.15332 -16.9896 -10.6185 -0.148234 3.28293 1.6544 3.67922 8 5 0.559014 +20443 -2.44 -6.25 -8.17 2 47.8714 0 -4.0817 -2.55107 -3.9299 -2.45619 -7.34009 -4.58756 3.44532 2.15332 -16.9896 -10.6185 -0.148234 3.28293 1.6544 3.67922 8 5 0.559014 20444 -2.44 -6.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20445 -2.44 -6.25 -7.17 0 0 0 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dTStra 21495 -2.44 6.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21496 -2.44 6.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21497 -2.44 6.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -21498 -2.44 6.75 -0.67 1 23.9357 0 -0.573755 -0.717194 0 0 -3.05277 -3.81596 -0.72133 -0.901662 -6.0846 -7.60574 -1.15087 -1.09121 1.00563 1.87791 2.4 3 0.376494 +21498 -2.44 6.75 -0.67 1 23.9357 0 -0.573755 -0.717194 0 0 -3.05277 -3.81596 -0.72133 -0.901662 -6.0846 -7.60575 -1.15087 -1.09121 1.00563 1.87791 2.4 3 0.376494 21499 -2.44 6.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21500 -2.44 6.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21501 -2.44 6.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -21574,7 +21574,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 21571 -2.44 7.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21572 -2.44 7.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21573 -2.44 7.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -21574 -2.44 7.75 -2.67 1 23.9357 0 0 0 0 0 0 0 -0.618912 -0.773639 -8.5086 -10.6357 1.63135 -0.631265 0.683168 1.8779 3.2 4 0.962459 +21574 -2.44 7.75 -2.67 1 23.9357 0 0 0 0 0 0 0 -0.618911 -0.773639 -8.5086 -10.6357 1.63135 -0.631265 0.683168 1.8779 3.2 4 0.962459 21575 -2.44 7.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21576 -2.44 7.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21577 -2.44 7.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -21818,7 +21818,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 21815 -1.94 -7.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21816 -1.94 -7.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21817 -1.94 -7.25 -1.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -21818 -1.94 -7.25 -0.67 1 23.9357 0 -0.529133 -0.661417 0 0 -3.2 -3.99999 -3.85654 -4.82068 -4.11457 -5.14322 -1.69639 -0.37764 -0.711459 1.8779 2.4 3 0.242711 +21818 -1.94 -7.25 -0.67 1 23.9357 0 -0.529133 -0.661417 0 0 -3.19999 -3.99999 -3.85654 -4.82068 -4.11457 -5.14322 -1.69639 -0.37764 -0.711459 1.8779 2.4 3 0.242711 21819 -1.94 -7.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21820 -1.94 -7.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21821 -1.94 -7.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -22402,7 +22402,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 22399 -1.94 -0.25 9.83 1 23.9357 0 0 0 0 0 0 0 0.59895 0.748688 -8.91305 -11.1413 1.86262 0.0761429 -0.226671 1.87791 4 5 0.61381 22400 -1.94 0.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22401 -1.94 0.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -22402 -1.94 0.25 -8.67 1 23.9357 0 -0.848607 -1.06076 0 0 -3.06736 -3.8342 -2.52782 -3.15978 -8.27787 -10.3473 1.14693 -1.16943 -0.918428 1.8779 4 5 0.756595 +22402 -1.94 0.25 -8.67 1 23.9357 0 -0.848607 -1.06076 0 0 -3.06736 -3.8342 -2.52782 -3.15978 -8.27788 -10.3473 1.14693 -1.16943 -0.918428 1.8779 4 5 0.756595 22403 -1.94 0.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22404 -1.94 0.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22405 -1.94 0.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -22937,7 +22937,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 22934 -1.94 6.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22935 -1.94 6.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22936 -1.94 6.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -22937 -1.94 6.75 -1.17 1 23.9357 0 0.374461 0.468077 0 0 -1.6745 -2.09313 -1.197 -1.49625 -7.37261 -9.21577 -1.07799 -1.23699 0.913405 1.87791 3.2 4 0.175586 +22937 -1.94 6.75 -1.17 1 23.9357 0 0.374461 0.468077 0 0 -1.6745 -2.09313 -1.197 -1.49625 -7.37261 -9.21576 -1.07799 -1.23699 0.913405 1.87791 3.2 4 0.175586 22938 -1.94 6.75 -0.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22939 -1.94 6.75 -0.17 1 23.9357 0 -0.763489 -0.954361 0 0 -3.05277 -3.81596 -2.46298 -3.07872 -10.7274 -13.4093 -1.52262 -0.872723 0.668228 1.87791 2.4 3 0.38567 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22983 -1.94 7.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23017,7 +23017,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 23014 -1.94 7.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23015 -1.94 7.75 -2.17 0 0 35.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23016 -1.94 7.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -23017 -1.94 7.75 -1.17 1 23.9357 0 0 0 0 0 0 0 -0.13739 -0.171737 -6.42937 -8.03671 -1.04602 -0.840535 1.31373 1.87791 3.2 4 0.233041 +23017 -1.94 7.75 -1.17 1 23.9357 0 0 0 0 0 0 0 -0.13739 -0.171737 -6.42937 -8.03671 -1.04602 -0.840536 1.31373 1.87791 3.2 4 0.233041 23018 -1.94 7.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23019 -1.94 7.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23020 -1.94 7.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23642,7 +23642,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 23639 -1.44 -2.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23640 -1.44 -2.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23641 -1.44 -2.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -23642 -1.44 -2.25 -8.67 1 23.9357 0 -0.651672 -0.81459 0 0 -0.180305 -0.225382 -0.158699 -0.198373 -6.42964 -8.03706 -1.00619 -1.54174 -0.370355 1.87791 4 5 0.69719 +23642 -1.44 -2.25 -8.67 1 23.9357 0 -0.651672 -0.81459 0 0 -0.180305 -0.225382 -0.158699 -0.198373 -6.42964 -8.03705 -1.00619 -1.54174 -0.370355 1.87791 4 5 0.69719 23643 -1.44 -2.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23644 -1.44 -2.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23645 -1.44 -2.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23920,7 +23920,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 23917 -1.44 0.75 8.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23918 -1.44 0.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23919 -1.44 0.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -23920 -1.44 1.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.447856 -0.559819 -8.62683 -10.7835 1.7732 -0.394334 0.476228 1.87791 3.2 4 0.496377 +23920 -1.44 1.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.447855 -0.559819 -8.62683 -10.7835 1.7732 -0.394334 0.476228 1.87791 3.2 4 0.496377 23921 -1.44 1.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23922 -1.44 1.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23923 -1.44 1.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24044,7 +24044,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 24041 -1.44 2.75 -9.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24042 -1.44 2.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24043 -1.44 2.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -24044 -1.44 2.75 -7.67 1 23.9357 0 -1.38533 -1.73166 0 0 -1.44006 -1.80008 -1.17714 -1.47142 -7.12714 -8.90893 -1.24864 -0.505225 -1.30849 1.8779 4.8 6 0.337528 +24044 -1.44 2.75 -7.67 1 23.9357 0 -1.38533 -1.73166 0 0 -1.44006 -1.80008 -1.17714 -1.47142 -7.12715 -8.90893 -1.24864 -0.505225 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0 0 0 0 0 0 0 24922 -0.94 -4.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24923 -0.94 -4.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -24924 -0.94 -4.25 -7.67 1 23.9357 0 -0.399466 -0.499333 0 0 0.655718 0.819647 -1.65267 -2.06584 -4.84107 -6.05133 0.691897 -0.595578 1.64107 1.87791 2.4 3 0.529908 +24924 -0.94 -4.25 -7.67 1 23.9357 0 -0.399466 -0.499333 0 0 0.655718 0.819647 -1.65267 -2.06584 -4.84107 -6.05134 0.691897 -0.595578 1.64107 1.87791 2.4 3 0.529908 24925 -0.94 -4.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24926 -0.94 -4.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24927 -0.94 -4.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -25767,7 +25767,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 25764 -0.94 6.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25765 -0.94 6.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25766 -0.94 6.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -25767 -0.94 6.25 -6.17 1 23.9357 0 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1.47779 0.674729 1.8779 4.8 6 0.214067 25845 -0.94 7.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25846 -0.94 7.25 -6.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25847 -0.94 7.25 -6.17 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -25914,7 +25914,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 25911 -0.94 7.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25912 -0.94 7.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25913 -0.94 7.75 6.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -25914 -0.94 7.75 7.33 1 23.9357 0 0 0 0 0 0 0 -2.63868 -3.29835 -6.25501 -7.81876 -0.439046 1.79712 -0.322697 1.87791 4.8 6 0.410433 +25914 -0.94 7.75 7.33 1 23.9357 0 0 0 0 0 0 0 -2.63868 -3.29835 -6.255 -7.81876 -0.439046 1.79712 -0.322697 1.87791 4.8 6 0.410433 25915 -0.94 7.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25916 -0.94 7.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25917 -0.94 7.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -25954,7 +25954,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 25951 -0.44 -9.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25952 -0.44 -9.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25953 -0.44 -9.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -25954 -0.44 -9.75 7.33 1 23.9357 0 0 0 0 0 0 0 -1.74194 -2.17742 -7.30422 -9.13027 0.928602 -1.02642 1.26913 1.8779 4 5 0.371408 +25954 -0.44 -9.75 7.33 1 23.9357 0 0 0 0 0 0 0 -1.74194 -2.17742 -7.30421 -9.13027 0.928602 -1.02642 1.26913 1.8779 4 5 0.371408 25955 -0.44 -9.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25956 -0.44 -9.75 8.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25957 -0.44 -9.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -26099,7 +26099,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 26096 -0.44 -7.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26097 -0.44 -7.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26098 -0.44 -7.75 -0.67 0 0 0 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23.9357 0 0 0 0 0 0 0 -1.55539 -1.94424 -7.06072 -8.8259 0.346918 -1.67248 0.780381 1.8779 4 5 0.30351 26233 -0.44 -6.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26234 -0.44 -6.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26235 -0.44 -6.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -26515,7 +26515,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 26512 -0.44 -2.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26513 -0.44 -2.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26514 -0.44 -2.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -26515 -0.44 -2.75 7.83 1 23.9357 0 0 0 0 0 0 0 0.317311 0.396639 -7.18792 -8.9849 -0.824468 -1.03881 -1.32953 1.87791 3.2 4 0.411151 +26515 -0.44 -2.75 7.83 1 23.9357 0 0 0 0 0 0 0 0.317311 0.396639 -7.18792 -8.98489 -0.824468 -1.03881 -1.32953 1.87791 3.2 4 0.411151 26516 -0.44 -2.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26517 -0.44 -2.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26518 -0.44 -2.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -27040,7 +27040,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 27037 -0.44 3.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27038 -0.44 3.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27039 -0.44 3.75 9.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -27040 -0.44 4.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.415725 -0.519656 -8.09333 -10.1167 1.43856 -0.323422 -1.16295 1.8779 3.2 4 0.851951 +27040 -0.44 4.25 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.415725 -0.519656 -8.09332 -10.1167 1.43856 -0.323422 -1.16295 1.8779 3.2 4 0.851951 27041 -0.44 4.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27042 -0.44 4.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27043 -0.44 4.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -27500,7 +27500,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 27497 0.06 -8.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27498 0.06 -8.25 -0.67 0 0 0 0 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g_H dTStrans-dens(kcal/mol/A^3) dTStra 29347 0.56 -3.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29348 0.56 -3.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29349 0.56 -3.25 4.83 1 23.9357 11.9678 -0.218416 -0.27302 0 0 -1.66722 -2.08403 -2.37121 -2.96401 -8.02635 -10.0329 0.515224 -1.62104 -0.795809 1.87791 2.4 3 0.585725 -29350 0.56 -3.25 5.33 2 47.8714 0 -2.49189 -1.55743 -5.52897 -3.45561 -7.61908 -4.76193 -1.96114 -1.22571 -14.3838 -8.98988 -0.712501 -3.67141 -0.151793 3.74299 7.2 4.5 0.493036 +29350 0.56 -3.25 5.33 2 47.8714 0 -2.49189 -1.55743 -5.52897 -3.45561 -7.61908 -4.76193 -1.96114 -1.22571 -14.3838 -8.98989 -0.712501 -3.67141 -0.151793 3.74299 7.2 4.5 0.493036 29351 0.56 -3.25 5.83 1 23.9357 11.9678 -1.61171 -2.01464 0 0 -4.02728 -5.0341 -1.29405 -1.61756 -8.02009 -10.0251 0.0739441 -1.81818 -0.463995 1.87791 4 5 0.657852 29352 0.56 -3.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29353 0.56 -3.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29756,7 +29756,7 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0 0 0 0 0 0 0 0 0 29926 0.56 4.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -29927 0.56 4.25 -6.17 1 23.9357 0 -0.801163 -1.00145 0 0 -3.21906 -4.02383 -2.76211 -3.45264 -4.84053 -6.05067 -0.767517 -1.71283 -0.060336 1.8779 4 5 0.407518 +29927 0.56 4.25 -6.17 1 23.9357 0 -0.801162 -1.00145 0 0 -3.21906 -4.02383 -2.76211 -3.45264 -4.84053 -6.05067 -0.767517 -1.71283 -0.060336 1.8779 4 5 0.407518 29928 0.56 4.25 -5.67 1 23.9357 11.9678 -1.20956 -1.51196 0 0 -1.37223 -1.71528 -6.02933 -7.53666 -5.98432 -7.4804 0.554592 -1.62531 -0.759831 1.87791 3.2 4 0.0766335 29929 0.56 4.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29930 0.56 4.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30041,7 +30041,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30038 0.56 5.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30039 0.56 5.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30040 0.56 5.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30041 0.56 5.75 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11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30515 1.06 -6.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30516 1.06 -6.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30517 1.06 -6.75 8.83 1 23.9357 0 -0.0484948 -0.0606186 0 0 0.897565 1.12196 -1.34111 -1.67639 -7.85735 -9.82169 1.22278 0.180683 1.41375 1.87791 4.8 6 0.195876 +30517 1.06 -6.75 8.83 1 23.9357 0 -0.0484948 -0.0606185 0 0 0.897565 1.12196 -1.34111 -1.67639 -7.85735 -9.82169 1.22278 0.180683 1.41375 1.87791 4.8 6 0.195876 30518 1.06 -6.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30519 1.06 -6.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30520 1.06 -6.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30587,7 +30587,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30584 1.06 -5.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30585 1.06 -5.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30586 1.06 -5.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30587 1.06 -5.75 3.83 1 23.9357 0 -0.568484 -0.710605 0 0 -2.77151 -3.46439 -6.05519 -7.56898 -3.40913 -4.26141 1.32436 0.342863 1.28649 1.87791 2.4 3 0.693665 +30587 1.06 -5.75 3.83 1 23.9357 0 -0.568484 -0.710605 0 0 -2.77151 -3.46439 -6.05519 -7.56898 -3.40913 -4.26141 1.32436 0.342863 1.28649 1.8779 2.4 3 0.693665 30588 1.06 -5.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30589 1.06 -5.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30590 1.06 -5.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30640,7 +30640,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30637 1.06 -5.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30638 1.06 -5.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30639 1.06 -5.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30640 1.06 -4.75 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.70996 -0.887449 -6.42182 -8.02727 -0.369243 -1.76988 -0.507666 1.87791 3.2 4 0.262608 +30640 1.06 -4.75 -9.67 1 23.9357 0 0 0 0 0 0 0 -0.70996 -0.887449 -6.42181 -8.02727 -0.369243 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ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 31642 1.06 7.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31643 1.06 7.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31644 1.06 7.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -31645 1.06 7.75 -7.17 1 23.9357 0 0 0 0 0 0 0 0.1977 0.247126 -7.56381 -9.45476 -0.263657 -1.79957 -0.467519 1.87791 3.2 4 0.633144 +31645 1.06 7.75 -7.17 1 23.9357 0 0 0 0 0 0 0 0.1977 0.247126 -7.56381 -9.45476 -0.263656 -1.79957 -0.467519 1.87791 3.2 4 0.633144 31646 1.06 7.75 -6.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31647 1.06 7.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31648 1.06 7.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -31745,7 +31745,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 31742 1.56 -9.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31743 1.56 -9.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31744 1.56 -9.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -31745 1.56 -9.25 2.83 1 23.9357 0 0.419235 0.524044 0 0 0.075656 0.09457 -10.5643 -13.2054 -3.92607 -4.90759 0.817025 -1.688 0.0983314 1.87791 3.2 4 0.380016 +31745 1.56 -9.25 2.83 1 23.9357 0 0.419235 0.524044 0 0 0.075656 0.0945699 -10.5643 -13.2054 -3.92607 -4.90759 0.817025 -1.688 0.0983314 1.87791 3.2 4 0.380016 31746 1.56 -9.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31747 1.56 -9.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31748 1.56 -9.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -31982,7 +31982,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 31979 1.56 -6.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31980 1.56 -6.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31981 1.56 -6.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -31982 1.56 -6.25 1.33 1 23.9357 0 0.151399 0.189249 0 0 -1.91072 -2.38841 -16.2934 -20.3668 0.0894574 0.111822 -0.941344 1.16738 1.13032 1.8779 3.2 4 0.616258 +31982 1.56 -6.25 1.33 1 23.9357 0 0.151399 0.189249 0 0 -1.91072 -2.38841 -16.2934 -20.3668 0.0894573 0.111822 -0.941344 1.16738 1.13032 1.8779 3.2 4 0.616258 31983 1.56 -6.25 1.83 1 23.9357 0 -0.0913849 -0.114231 0 0 -2.00345 -2.50431 -15.2699 -19.0874 -2.45984 -3.0748 -0.885989 1.39126 0.897745 1.87791 1.6 2 0.337989 31984 1.56 -6.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31985 1.56 -6.25 2.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -32599,7 +32599,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 32596 1.56 1.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32597 1.56 1.25 8.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32598 1.56 1.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -32599 1.56 1.25 9.83 1 23.9357 0 0 0 0 0 0 0 -1.03292 -1.29116 -7.69042 -9.61303 1.4747 -0.118634 -1.15659 1.87791 3.2 4 0.785391 +32599 1.56 1.25 9.83 1 23.9357 0 0 0 0 0 0 0 -1.03292 -1.29116 -7.69042 -9.61303 1.4747 -0.118634 -1.15659 1.8779 3.2 4 0.785391 32600 1.56 1.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32601 1.56 1.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32602 1.56 1.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -33146,7 +33146,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 33143 2.06 -9.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33144 2.06 -9.75 2.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33145 2.06 -9.75 2.83 1 23.9357 0 0 0 0 0 0 0 -12.5295 -15.6619 -2.45109 -3.06387 -0.0376455 -0.93339 1.62908 1.87791 2.4 3 0.258619 -33146 2.06 -9.75 3.33 1 23.9357 11.9678 0 0 0 0 0 0 -12.384 -15.48 -2.78605 -3.48256 -0.266018 -1.22384 1.39927 1.87791 3.2 4 0.348766 +33146 2.06 -9.75 3.33 1 23.9357 11.9678 0 0 0 0 0 0 -12.384 -15.48 -2.78605 -3.48256 -0.266018 -1.22385 1.39927 1.87791 3.2 4 0.348766 33147 2.06 -9.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33148 2.06 -9.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33149 2.06 -9.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -34165,7 +34165,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 34162 2.06 3.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34163 2.06 3.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34164 2.06 3.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -34165 2.06 3.25 -7.17 1 23.9357 0 0 0 0 0 0 0 -4.47667 -5.59583 -7.29435 -9.11794 1.48228 -0.651861 0.951027 1.87791 3.2 4 0.377491 +34165 2.06 3.25 -7.17 1 23.9357 0 0 0 0 0 0 0 -4.47667 -5.59583 -7.29435 -9.11794 1.48228 -0.651861 0.951026 1.87791 3.2 4 0.377491 34166 2.06 3.25 -6.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34167 2.06 3.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34168 2.06 3.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -35027,7 +35027,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 35024 2.56 -4.25 2.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35025 2.56 -4.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35026 2.56 -4.25 3.33 2 47.8714 0 -2.29494 -1.43434 -4.25499 -2.65937 -6.89976 -4.31235 -11.615 -7.2594 -12.5901 -7.86882 1.03734 2.25344 -2.81651 3.75324 7.2 4.5 0.616069 -35027 2.56 -4.25 3.83 1 23.9357 0 -0.478985 -0.598732 0 0 0.00499596 0.00624495 0.154378 0.192972 -7.2701 -9.08762 1.80734 -0.0891767 0.502101 1.87791 2.4 3 0.568027 +35027 2.56 -4.25 3.83 1 23.9357 0 -0.478985 -0.598732 0 0 0.00499595 0.00624494 0.154378 0.192972 -7.2701 -9.08762 1.80734 -0.0891767 0.502101 1.87791 2.4 3 0.568027 35028 2.56 -4.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35029 2.56 -4.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35030 2.56 -4.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -35601,7 +35601,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 35598 2.56 2.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35599 2.56 2.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35600 2.56 3.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -35601 2.56 3.25 -9.17 1 23.9357 0 0.374203 0.467754 0 0 0.706904 0.88363 0.303777 0.379721 -8.71344 -10.8918 1.62076 -0.833212 0.453244 1.8779 4 5 0.615283 +35601 2.56 3.25 -9.17 1 23.9357 0 0.374203 0.467754 0 0 0.706904 0.88363 0.303777 0.379721 -8.71343 -10.8918 1.62076 -0.833212 0.453244 1.8779 4 5 0.615283 35602 2.56 3.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35603 2.56 3.25 -8.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35604 2.56 3.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -36030,7 +36030,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 36027 3.06 -9.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36028 3.06 -9.75 4.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36029 3.06 -9.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -36030 3.06 -9.75 5.33 1 23.9357 0 0 0 0 0 0 0 -4.7972 -5.99651 -5.99866 -7.49832 0.565611 -0.463415 1.7297 1.8779 4 5 0.825174 +36030 3.06 -9.75 5.33 1 23.9357 0 0 0 0 0 0 0 -4.7972 -5.99651 -5.99866 -7.49832 0.565611 -0.463416 1.7297 1.8779 4 5 0.825174 36031 3.06 -9.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36032 3.06 -9.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36033 3.06 -9.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -36435,7 +36435,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 36432 3.06 -4.75 6.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36433 3.06 -4.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36434 3.06 -4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -36435 3.06 -4.75 7.83 1 23.9357 0 -0.307559 -0.384448 0 0 -0.578142 -0.722678 1.2504 1.563 -9.42529 -11.7816 -0.547259 -1.35016 -1.18495 1.8779 3.2 4 0.760977 +36435 3.06 -4.75 7.83 1 23.9357 0 -0.307559 -0.384448 0 0 -0.578142 -0.722678 1.2504 1.563 -9.42529 -11.7816 -0.54726 -1.35016 -1.18495 1.8779 3.2 4 0.760977 36436 3.06 -4.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36437 3.06 -4.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36438 3.06 -4.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -36467,7 +36467,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 36464 3.06 -4.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36465 3.06 -4.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36466 3.06 -4.25 3.33 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -36467 3.06 -4.25 3.83 1 23.9357 0 -0.963855 -1.20482 0 0 -2.5312 -3.164 -4.15928 -5.19909 -9.02435 -11.2804 1.85536 -0.228174 0.179211 1.87791 3.2 4 0.698615 +36467 3.06 -4.25 3.83 1 23.9357 0 -0.963855 -1.20482 0 0 -2.5312 -3.164 -4.15928 -5.19909 -9.02434 -11.2804 1.85536 -0.228174 0.179211 1.87791 3.2 4 0.698615 36468 3.06 -4.25 4.33 1 23.9357 0 -0.963855 -1.20482 0 0 -2.5312 -3.164 -0.919596 -1.14949 -8.75652 -10.9457 1.65071 -0.14961 -0.882773 1.8779 4.8 6 0.608753 36469 3.06 -4.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36470 3.06 -4.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -37351,7 +37351,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 37348 3.06 6.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37349 3.06 6.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37350 3.06 6.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -37351 3.06 6.75 5.83 1 23.9357 0 0 0 0 0 0 0 -3.96727 -4.95909 -3.69282 -4.61602 -0.0994758 -0.273613 1.8552 1.8779 2.4 3 0.298242 +37351 3.06 6.75 5.83 1 23.9357 0 0 0 0 0 0 0 -3.96727 -4.95909 -3.69282 -4.61602 -0.0994757 -0.273613 1.8552 1.8779 2.4 3 0.298242 37352 3.06 6.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37353 3.06 6.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37354 3.06 6.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -38272,7 +38272,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 38269 3.56 0.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38270 3.56 0.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38271 3.56 0.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38272 3.56 0.25 6.33 1 23.9357 0 0 0 0 0 0 0 -0.678035 -0.847544 -7.88102 -9.85127 1.77616 -0.112319 0.599312 1.87791 4.8 6 0.465653 +38272 3.56 0.25 6.33 1 23.9357 0 0 0 0 0 0 0 -0.678036 -0.847544 -7.88102 -9.85127 1.77616 -0.112319 0.599312 1.87791 4.8 6 0.465653 38273 3.56 0.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38274 3.56 0.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38275 3.56 0.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -38406,7 +38406,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 38403 3.56 2.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38404 3.56 2.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38405 3.56 2.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38406 3.56 2.25 -6.67 1 23.9357 0 -2.00791 -2.50988 0 0 -2.63735 -3.29669 -3.46453 -4.33066 -6.23667 -7.79584 0.232062 -1.06986 1.5258 1.8779 2.4 3 0.157162 +38406 3.56 2.25 -6.67 1 23.9357 0 -2.00791 -2.50988 0 0 -2.63735 -3.29669 -3.46453 -4.33066 -6.23667 -7.79583 0.232062 -1.06986 1.5258 1.8779 2.4 3 0.157162 38407 3.56 2.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38408 3.56 2.25 -5.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38409 3.56 2.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -38480,7 +38480,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 38477 3.56 2.75 8.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38478 3.56 2.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38479 3.56 2.75 9.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38480 3.56 3.25 -9.67 1 23.9357 0 0 0 0 0 0 0 0.815068 1.01883 -7.74498 -9.68123 1.0598 -1.05313 1.13766 1.87791 4 5 0.403257 +38480 3.56 3.25 -9.67 1 23.9357 0 0 0 0 0 0 0 0.815068 1.01883 -7.74499 -9.68123 1.0598 -1.05313 1.13766 1.87791 4 5 0.403257 38481 3.56 3.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38482 3.56 3.25 -8.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38483 3.56 3.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -38557,7 +38557,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 38554 3.56 3.75 7.33 1 23.9357 0 0.238585 0.298231 0 0 -1.57678 -1.97097 -0.718257 -0.897821 -7.22614 -9.03268 -1.66213 -0.342473 0.804088 1.8779 3.2 4 0.618936 38555 3.56 3.75 7.83 1 23.9357 0 0.155868 0.194835 0 0 -1.57678 -1.97097 -0.00206056 -0.0025757 -5.28927 -6.61159 -1.63612 -0.434671 0.812826 1.8779 3.2 4 0.256323 38556 3.56 3.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38557 3.56 3.75 8.83 1 23.9357 0 -1.01877 -1.27346 0 0 -2.70901 -3.38626 0.37069 0.463363 -6.51387 -8.14234 -0.378387 -1.71451 -0.6662 1.87791 3.2 4 0.375332 +38557 3.56 3.75 8.83 1 23.9357 0 -1.01877 -1.27346 0 0 -2.70901 -3.38626 0.37069 0.463363 -6.51388 -8.14234 -0.378387 -1.71451 -0.6662 1.87791 3.2 4 0.375332 38558 3.56 3.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38559 3.56 3.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38560 3.56 4.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -38629,10 +38629,10 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 38626 3.56 4.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38627 3.56 4.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38628 3.56 4.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38629 3.56 4.75 4.83 1 23.9357 0 -0.200426 -0.250533 0 0 -0.0715076 -0.0893844 -9.07345 -11.3418 -2.0662 -2.58275 -0.296279 -0.535797 1.77529 1.87791 2.4 3 0.0473733 +38629 3.56 4.75 4.83 1 23.9357 0 -0.200426 -0.250533 0 0 -0.0715076 -0.0893845 -9.07345 -11.3418 -2.0662 -2.58275 -0.296279 -0.535797 1.77529 1.87791 2.4 3 0.0473733 38630 3.56 4.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38631 3.56 4.75 5.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38632 3.56 4.75 6.33 1 23.9357 0 0.201497 0.251871 0 0 -0.681791 -0.852239 -7.1156 -8.8945 -2.24354 -2.80442 -0.263838 -0.826296 1.66558 1.87791 2.4 3 0.309512 +38632 3.56 4.75 6.33 1 23.9357 0 0.201497 0.251871 0 0 -0.681791 -0.852239 -7.1156 -8.8945 -2.24354 -2.80442 -0.263838 -0.826296 1.66558 1.8779 2.4 3 0.309512 38633 3.56 4.75 6.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38634 3.56 4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38635 3.56 4.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -38670,7 +38670,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 38667 3.56 5.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38668 3.56 5.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38669 3.56 5.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -38670 3.56 5.25 5.33 1 23.9357 0 -0.492349 -0.615436 0 0 -0.0715076 -0.0893844 -4.24547 -5.30684 -4.53331 -5.66663 -1.52586 0.777471 0.770598 1.87791 3.2 4 0.159674 +38670 3.56 5.25 5.33 1 23.9357 0 -0.492349 -0.615436 0 0 -0.0715076 -0.0893845 -4.24547 -5.30684 -4.53331 -5.66663 -1.52586 0.777471 0.770598 1.87791 3.2 4 0.159674 38671 3.56 5.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38672 3.56 5.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38673 3.56 5.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -39041,7 +39041,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 39038 4.06 -8.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39039 4.06 -8.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39040 4.06 -7.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -39041 4.06 -7.75 -9.17 1 23.9357 0 -0.730034 -0.912542 0 0 1.53831 1.92289 0.511171 0.638964 -6.17532 -7.71915 -1.25001 -0.865499 1.10224 1.87791 3.2 4 0.451195 +39041 4.06 -7.75 -9.17 1 23.9357 0 -0.730033 -0.912542 0 0 1.53831 1.92289 0.511171 0.638964 -6.17532 -7.71915 -1.25001 -0.865499 1.10224 1.87791 3.2 4 0.451195 39042 4.06 -7.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39043 4.06 -7.75 -8.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39044 4.06 -7.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -39050,7 +39050,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 39047 4.06 -7.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39048 4.06 -7.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39049 4.06 -7.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -39050 4.06 -7.75 -4.67 2 47.8714 0 -2.97122 -1.85701 0.269363 0.168352 -4.52016 -2.8251 -14.8037 -9.25232 -8.99743 -5.6234 1.91601 1.57902 -1.06415 2.70126 4.8 3 0.203122 +39050 4.06 -7.75 -4.67 2 47.8714 0 -2.97122 -1.85701 0.269363 0.168352 -4.52016 -2.8251 -14.8037 -9.25232 -8.99743 -5.62339 1.91601 1.57902 -1.06415 2.70126 4.8 3 0.203122 39051 4.06 -7.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39052 4.06 -7.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39053 4.06 -7.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -39552,7 +39552,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 39549 4.06 -1.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39550 4.06 -1.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39551 4.06 -1.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -39552 4.06 -1.75 6.33 1 23.9357 0 0 0 0 0 0 0 -0.354509 -0.443136 -6.5785 -8.22313 -1.37646 -0.911784 -0.894732 1.87791 3.2 4 0.458529 +39552 4.06 -1.75 6.33 1 23.9357 0 0 0 0 0 0 0 -0.354509 -0.443136 -6.57851 -8.22313 -1.37646 -0.911784 -0.894732 1.87791 3.2 4 0.458529 39553 4.06 -1.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39554 4.06 -1.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39555 4.06 -1.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -39846,7 +39846,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 39843 4.06 2.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39844 4.06 2.25 -7.67 1 23.9357 0 0 0 0 0 0 0 1.61073 2.01341 -7.52928 -9.4116 1.29565 -0.887158 1.02993 1.87791 4 5 0.473639 39845 4.06 2.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -39846 4.06 2.25 -6.67 1 23.9357 0 -2.00791 -2.50988 0 0 -2.63735 -3.29669 0.943253 1.17907 -10.0991 -12.6239 0.187358 -1.78579 0.549898 1.87791 3.2 4 0.243639 +39846 4.06 2.25 -6.67 1 23.9357 0 -2.00791 -2.50988 0 0 -2.63735 -3.29669 0.943254 1.17907 -10.0991 -12.6239 0.187358 -1.78579 0.549898 1.87791 3.2 4 0.243639 39847 4.06 2.25 -6.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39848 4.06 2.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39849 4.06 2.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -39886,7 +39886,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 39883 4.06 2.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39884 4.06 2.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39885 4.06 2.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -39886 4.06 2.75 -6.67 2 47.8714 0 -2.64596 -1.65373 -1.83773 -1.14858 -4.62305 -2.8894 -8.0492 -5.03075 -14.042 -8.77627 0.528521 -1.33685 3.22009 3.5264 7.2 4.5 0.417583 +39886 4.06 2.75 -6.67 2 47.8714 0 -2.64596 -1.65373 -1.83773 -1.14858 -4.62305 -2.88941 -8.0492 -5.03075 -14.042 -8.77627 0.528521 -1.33685 3.22009 3.5264 7.2 4.5 0.417583 39887 4.06 2.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39888 4.06 2.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39889 4.06 2.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -40242,7 +40242,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 40239 4.06 6.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40240 4.06 7.25 -9.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40241 4.06 7.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -40242 4.06 7.25 -8.67 1 23.9357 0 -0.547613 -0.684516 0 0 -2.02595 -2.53244 0.0832506 0.104063 -9.02307 -11.2788 0.696906 -0.539279 -1.65832 1.87791 4 5 0.634076 +40242 4.06 7.25 -8.67 1 23.9357 0 -0.547613 -0.684516 0 0 -2.02595 -2.53244 0.0832506 0.104063 -9.02307 -11.2788 0.696905 -0.539279 -1.65832 1.87791 4 5 0.634076 40243 4.06 7.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40244 4.06 7.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40245 4.06 7.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -40401,7 +40401,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 40398 4.56 -9.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40399 4.56 -9.25 9.83 1 23.9357 11.9678 0 0 0 0 0 0 -1.40952 -1.7619 -6.96935 -8.71169 0.801523 -1.18454 1.21694 1.8779 4.8 6 0.322904 40400 4.56 -8.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -40401 4.56 -8.75 -9.17 1 23.9357 0 0.236998 0.296247 0 0 1.02193 1.27741 -0.0782573 -0.0978216 -7.075 -8.84374 1.15167 1.33674 0.642905 1.87791 4 5 0.816844 +40401 4.56 -8.75 -9.17 1 23.9357 0 0.236998 0.296247 0 0 1.02193 1.27741 -0.0782573 -0.0978216 -7.075 -8.84375 1.15167 1.33674 0.642905 1.87791 4 5 0.816844 40402 4.56 -8.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40403 4.56 -8.75 -8.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40404 4.56 -8.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -40482,7 +40482,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 40479 4.56 -8.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40480 4.56 -7.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40481 4.56 -7.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -40482 4.56 -7.75 -8.67 1 23.9357 0 -0.730034 -0.912542 0 0 -1.7617 -2.20212 -0.896425 -1.12053 -2.63 -3.2875 1.19882 0.628149 -1.30184 1.87791 4 5 0.430936 +40482 4.56 -7.75 -8.67 1 23.9357 0 -0.730033 -0.912542 0 0 -1.7617 -2.20212 -0.896425 -1.12053 -2.63 -3.2875 1.19882 0.628149 -1.30184 1.87791 4 5 0.430936 40483 4.56 -7.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40484 4.56 -7.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40485 4.56 -7.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -40946,7 +40946,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 40943 4.56 -2.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40944 4.56 -2.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40945 4.56 -2.25 2.83 1 23.9357 0 -0.712022 -0.890027 0 0 -2.08084 -2.60105 -3.36829 -4.21037 -4.03773 -5.04716 0.424268 1.79214 -0.367086 1.87791 1.6 2 -0.0175026 -40946 4.56 -2.25 3.33 1 23.9357 0 -0.712022 -0.890027 0 0 -3.21276 -4.01595 -3.28448 -4.1056 -7.14066 -8.92583 0.979413 1.59676 0.132846 1.87791 4 5 0.29642 +40946 4.56 -2.25 3.33 1 23.9357 0 -0.712022 -0.890027 0 0 -3.21276 -4.01595 -3.28448 -4.1056 -7.14066 -8.92582 0.979413 1.59676 0.132846 1.87791 4 5 0.29642 40947 4.56 -2.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40948 4.56 -2.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40949 4.56 -2.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -41188,7 +41188,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 41185 4.56 0.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41186 4.56 0.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41187 4.56 0.75 3.83 1 23.9357 0 -0.0603041 -0.0753801 0 0 -2.05262 -2.56578 -9.38993 -11.7374 -5.49376 -6.8672 1.75225 0.596099 -0.317504 1.8779 2.4 3 0.296654 -41188 4.56 0.75 4.33 1 23.9357 0 -0.259851 -0.324814 0 0 -2.44534 -3.05668 -2.91064 -3.6383 -6.01163 -7.51454 0.193636 1.71494 -0.740289 1.87791 3.2 4 0.550953 +41188 4.56 0.75 4.33 1 23.9357 0 -0.259851 -0.324814 0 0 -2.44534 -3.05668 -2.91064 -3.6383 -6.01164 -7.51454 0.193636 1.71494 -0.740289 1.87791 3.2 4 0.550953 41189 4.56 0.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41190 4.56 0.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41191 4.56 0.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -41648,7 +41648,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 41645 4.56 6.75 -7.17 1 23.9357 0 0.358965 0.448706 0 0 1.37448 1.7181 0.26613 0.332662 -5.26191 -6.57738 -1.57344 1.01229 0.16146 1.87791 3.2 4 -0.0523683 41646 4.56 6.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41647 4.56 6.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -41648 4.56 6.75 -5.67 1 23.9357 11.9678 0 0 0 0 0 0 -0.0542616 -0.067827 -7.28836 -9.11045 -1.34834 1.22632 -0.452373 1.87791 4 5 0.28092 +41648 4.56 6.75 -5.67 1 23.9357 11.9678 0 0 0 0 0 0 -0.0542616 -0.067827 -7.28836 -9.11045 -1.34834 1.22632 -0.452374 1.87791 4 5 0.28092 41649 4.56 6.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41650 4.56 6.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41651 4.56 6.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -41723,7 +41723,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 41720 4.56 7.75 -9.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41721 4.56 7.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41722 4.56 7.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -41723 4.56 7.75 -8.17 1 23.9357 0 0 0 0 0 0 0 0.370339 0.462923 -6.28896 -7.86121 -1.67983 -0.291967 0.787067 1.87791 4 5 0.604605 +41723 4.56 7.75 -8.17 1 23.9357 0 0 0 0 0 0 0 0.370339 0.462923 -6.28896 -7.86121 -1.67982 -0.291967 0.787067 1.87791 4 5 0.604605 41724 4.56 7.75 -7.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41725 4.56 7.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41726 4.56 7.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -42352,9 +42352,9 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 42349 5.06 -2.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42350 5.06 -2.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42351 5.06 -2.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -42352 5.06 -2.75 6.33 1 23.9357 0 0 0 0 0 0 0 0.708635 0.885794 -6.48489 -8.10611 -0.872122 -1.47831 0.761924 1.87791 4.8 6 0.216947 +42352 5.06 -2.75 6.33 1 23.9357 0 0 0 0 0 0 0 0.708635 0.885794 -6.48489 -8.10611 -0.872122 -1.47831 0.761925 1.87791 4.8 6 0.216947 42353 5.06 -2.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -42354 5.06 -2.75 7.33 1 23.9357 0 0.221773 0.277216 0 0 -0.901249 -1.12656 -1.23709 -1.54637 -7.97268 -9.96586 1.74126 0.692185 -0.124144 1.8779 4.8 6 0.388127 +42354 5.06 -2.75 7.33 1 23.9357 0 0.221773 0.277216 0 0 -0.901249 -1.12656 -1.23709 -1.54637 -7.97269 -9.96586 1.74126 0.692185 -0.124144 1.8779 4.8 6 0.388127 42355 5.06 -2.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42356 5.06 -2.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42357 5.06 -2.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -42586,7 +42586,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 42583 5.06 0.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42584 5.06 0.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42585 5.06 0.25 2.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -42586 5.06 0.25 3.33 1 23.9357 0 0.0151755 0.0189693 0 0 -0.587599 -0.734499 -8.25683 -10.321 -4.91891 -6.14864 1.56033 0.688382 -0.786154 1.87791 5.6 7 0.307427 +42586 5.06 0.25 3.33 1 23.9357 0 0.0151755 0.0189694 0 0 -0.587599 -0.734499 -8.25683 -10.321 -4.91891 -6.14863 1.56033 0.688382 -0.786154 1.87791 5.6 7 0.307427 42587 5.06 0.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42588 5.06 0.25 4.33 1 23.9357 0 -0.702735 -0.878418 0 0 -0.911186 -1.13898 -6.75285 -8.44107 -5.854 -7.31749 1.67593 0.831871 0.160583 1.87791 4.8 6 0.550159 42589 5.06 0.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -42802,7 +42802,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 42799 5.06 2.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42800 5.06 3.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42801 5.06 3.25 -9.17 1 23.9357 0 -1.06655 -1.33319 0 0 -2.54694 -3.18367 1.53457 1.91821 -11.1397 -13.9246 -1.23603 -1.2407 0.677802 1.8779 3.2 4 0.836906 -42802 5.06 3.25 -8.67 1 23.9357 0 -1.77258 -2.21573 0 0 -2.54694 -3.18367 1.49491 1.86863 -8.26844 -10.3356 -0.618646 -1.75127 0.27722 1.87791 4 5 0.361588 +42802 5.06 3.25 -8.67 1 23.9357 0 -1.77258 -2.21573 0 0 -2.54694 -3.18367 1.49491 1.86863 -8.26845 -10.3356 -0.618646 -1.75127 0.27722 1.87791 4 5 0.361588 42803 5.06 3.25 -8.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42804 5.06 3.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42805 5.06 3.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -42957,7 +42957,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 42954 5.06 4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42955 5.06 4.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42956 5.06 4.75 8.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -42957 5.06 4.75 8.83 1 23.9357 11.9678 -0.430752 -0.53844 0 0 -0.939906 -1.17488 2.28985 2.86231 -10.081 -12.6013 -1.58503 -0.147643 -0.996207 1.87791 3.2 4 0.457309 +42957 5.06 4.75 8.83 1 23.9357 11.9678 -0.430752 -0.538441 0 0 -0.939906 -1.17488 2.28985 2.86231 -10.081 -12.6013 -1.58503 -0.147643 -0.996207 1.87791 3.2 4 0.457309 42958 5.06 4.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42959 5.06 4.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42960 5.06 5.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43083,7 +43083,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 43080 5.06 6.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43081 5.06 6.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43082 5.06 6.75 -8.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -43083 5.06 6.75 -8.17 1 23.9357 0 -0.156495 -0.195618 0 0 0.992875 1.24109 0.322623 0.403279 -7.22102 -9.02628 -1.48573 -0.174919 1.13514 1.87791 4 5 0.501592 +43083 5.06 6.75 -8.17 1 23.9357 0 -0.156495 -0.195618 0 0 0.992876 1.24109 0.322623 0.403279 -7.22102 -9.02628 -1.48573 -0.174919 1.13514 1.87791 4 5 0.501592 43084 5.06 6.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43085 5.06 6.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43086 5.06 6.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43593,7 +43593,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 43590 5.56 -5.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43591 5.56 -5.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43592 5.56 -5.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -43593 5.56 -5.25 6.83 1 23.9357 0 0.706358 0.882948 0 0 1.21738 1.52173 1.03486 1.29358 -6.62732 -8.28415 -0.528761 -1.78915 -0.214161 1.87791 4.8 6 0.562713 +43593 5.56 -5.25 6.83 1 23.9357 0 0.706358 0.882948 0 0 1.21738 1.52173 1.03486 1.29358 -6.62732 -8.28414 -0.528761 -1.78915 -0.214161 1.87791 4.8 6 0.562713 43594 5.56 -5.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43595 5.56 -5.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43596 5.56 -5.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43870,7 +43870,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 43867 5.56 -1.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43868 5.56 -1.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43869 5.56 -1.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -43870 5.56 -1.75 5.33 1 23.9357 0 0.615275 0.769093 0 0 1.72758 2.15947 0.673564 0.841955 -7.35584 -9.1948 -1.49564 1.08561 0.333249 1.87791 4 5 0.786397 +43870 5.56 -1.75 5.33 1 23.9357 0 0.615275 0.769093 0 0 1.72758 2.15947 0.673564 0.841955 -7.35584 -9.19481 -1.49564 1.08561 0.333249 1.87791 4 5 0.786397 43871 5.56 -1.75 5.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43872 5.56 -1.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43873 5.56 -1.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43922,7 +43922,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 43919 5.56 -1.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43920 5.56 -0.75 -9.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43921 5.56 -0.75 -9.17 1 23.9357 11.9678 -0.64479 -0.805987 0 0 -1.9189 -2.39862 -3.40308 -4.25384 -6.61148 -8.26435 -0.108849 -0.683278 -1.7458 1.87791 4.8 6 0.607339 -43922 5.56 -0.75 -8.67 1 23.9357 0 -0.418079 -0.522599 0 0 -1.154 -1.44249 -3.49975 -4.37469 -6.23164 -7.78955 0.601833 -1.26201 -1.25366 1.8779 2.4 3 0.11114 +43922 5.56 -0.75 -8.67 1 23.9357 0 -0.418079 -0.522599 0 0 -1.154 -1.44249 -3.49975 -4.37469 -6.23164 -7.78955 0.601834 -1.26201 -1.25366 1.8779 2.4 3 0.11114 43923 5.56 -0.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43924 5.56 -0.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43925 5.56 -0.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43950,7 +43950,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 43947 5.56 -0.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43948 5.56 -0.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43949 5.56 -0.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -43950 5.56 -0.75 5.33 1 23.9357 0 0.144965 0.181206 0 0 0.18376 0.229701 -0.583101 -0.728876 -6.5491 -8.18637 1.19247 1.03659 -1.01489 1.8779 4 5 0.432193 +43950 5.56 -0.75 5.33 1 23.9357 0 0.144965 0.181206 0 0 0.183761 0.229701 -0.583101 -0.728876 -6.5491 -8.18637 1.19247 1.03659 -1.01489 1.8779 4 5 0.432193 43951 5.56 -0.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43952 5.56 -0.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43953 5.56 -0.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43980,7 +43980,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 43977 5.56 -0.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43978 5.56 -0.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43979 5.56 -0.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -43980 5.56 -0.25 0.33 1 23.9357 11.9678 -0.6493 -0.811625 0 0 -2.50841 -3.13552 -8.99309 -11.2414 -3.84878 -4.81097 0.143056 1.04625 -1.55288 1.87791 2.4 3 0.0336632 +43980 5.56 -0.25 0.33 1 23.9357 11.9678 -0.6493 -0.811625 0 0 -2.50841 -3.13552 -8.99309 -11.2414 -3.84878 -4.81097 0.143055 1.04625 -1.55288 1.87791 2.4 3 0.0336632 43981 5.56 -0.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43982 5.56 -0.25 1.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43983 5.56 -0.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -44100,10 +44100,10 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 44097 5.56 1.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44098 5.56 1.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44099 5.56 1.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -44100 5.56 1.25 0.33 1 23.9357 0 -0.573659 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dTStrans-dens(kcal/mol/A^3) dTStra 44480 5.56 6.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44481 5.56 6.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44482 5.56 6.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -44483 5.56 6.25 -8.17 1 23.9357 0 -0.521976 -0.65247 0 0 -2.02912 -2.5364 -0.899445 -1.12431 -7.66672 -9.58341 -1.1077 0.611108 1.38783 1.8779 4 5 0.814761 +44483 5.56 6.25 -8.17 1 23.9357 0 -0.521976 -0.65247 0 0 -2.02912 -2.5364 -0.899445 -1.12431 -7.66672 -9.5834 -1.1077 0.611108 1.38783 1.8779 4 5 0.814761 44484 5.56 6.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44485 5.56 6.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44486 5.56 6.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45350,7 +45350,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45347 6.06 -1.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45348 6.06 -1.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45349 6.06 -1.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45350 6.06 -1.25 5.33 1 23.9357 0 0.144965 0.181206 0 0 0.18376 0.229701 -0.537272 -0.67159 -6.8193 -8.52413 0.693406 1.14573 -1.31645 1.87791 4 5 0.4428 +45350 6.06 -1.25 5.33 1 23.9357 0 0.144965 0.181206 0 0 0.183761 0.229701 -0.537272 -0.67159 -6.8193 -8.52413 0.693406 1.14573 -1.31645 1.87791 4 5 0.4428 45351 6.06 -1.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45352 6.06 -1.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45353 6.06 -1.25 6.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45447,7 +45447,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45444 6.06 0.25 -7.67 1 23.9357 0 -1.24867 -1.56084 0 0 -1.17939 -1.47424 -5.6089 -7.01113 -2.96294 -3.70368 0.777156 1.68932 -0.262229 1.87791 2.4 3 0.268187 45445 6.06 0.25 -7.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45446 6.06 0.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45447 6.06 0.25 -6.17 1 23.9357 0 -0.398112 -0.497641 0 0 -2.56217 -3.20271 -3.46001 -4.32501 -5.99479 -7.49349 0.943694 0.0515717 -1.62275 1.8779 2.4 3 0.435706 +45447 6.06 0.25 -6.17 1 23.9357 0 -0.398112 -0.49764 0 0 -2.56217 -3.20271 -3.46001 -4.32501 -5.99479 -7.49349 0.943694 0.0515717 -1.62275 1.8779 2.4 3 0.435706 45448 6.06 0.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45449 6.06 0.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45450 6.06 0.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45484,8 +45484,8 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45481 6.06 0.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45482 6.06 0.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45483 6.06 0.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45484 6.06 0.75 -7.67 1 23.9357 0 -1.24867 -1.56084 0 0 -1.17939 -1.47424 -3.79372 -4.74215 -7.77494 -9.71867 1.86191 0.126863 0.209087 1.87791 3.2 4 0.523822 -45485 6.06 0.75 -7.17 1 23.9357 0 -0.346448 -0.43306 0 0 -2.11134 -2.63918 -2.93792 -3.67239 -6.89282 -8.61602 1.61702 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-3.40172 -4.25215 -9.82168 -12.2771 -4.30132 -5.37666 0.633733 1.53617 -0.874701 1.8779 2.4 3 0.553924 +45543 6.06 1.25 1.83 1 23.9357 0 -2.1958 -2.74475 0 0 -3.40172 -4.25215 -9.82168 -12.2771 -4.30133 -5.37666 0.633733 1.53617 -0.874701 1.8779 2.4 3 0.553924 45544 6.06 1.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45545 6.06 1.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45546 6.06 1.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45665,13 +45665,13 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45662 6.06 2.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45663 6.06 2.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45664 6.06 2.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45665 6.06 2.75 2.83 1 23.9357 0 -0.0410331 -0.0512913 0 0 -1.93132 -2.41414 -13.1872 -16.4841 -3.63757 -4.54697 0.896006 0.791235 -1.44833 1.8779 3.2 4 0.501577 +45665 6.06 2.75 2.83 1 23.9357 0 -0.0410331 -0.0512913 0 0 -1.93132 -2.41414 -13.1873 -16.4841 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6.06 5.75 0.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45902 6.06 5.75 1.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45903 6.06 5.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45904 6.06 5.75 2.33 1 23.9357 0 -0.831199 -1.039 0 0 -2.34251 -2.92814 -15.489 -19.3613 -0.0538372 -0.0672965 0.608094 0.135083 -1.77158 1.8779 3.2 4 0.516148 +45904 6.06 5.75 2.33 1 23.9357 0 -0.831199 -1.039 0 0 -2.34251 -2.92814 -15.489 -19.3613 -0.0538372 -0.0672964 0.608094 0.135083 -1.77158 1.8779 3.2 4 0.516148 45905 6.06 5.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45906 6.06 5.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45907 6.06 5.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45955,7 +45955,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45952 6.06 6.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45953 6.06 6.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45954 6.06 6.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45955 6.06 6.25 7.83 1 23.9357 0 0.807878 1.00985 0 0 -0.0790886 -0.0988608 0.61072 0.763401 -8.59458 -10.7432 -0.476028 -1.58063 0.895276 1.87791 3.2 4 0.669153 +45955 6.06 6.25 7.83 1 23.9357 0 0.807878 1.00985 0 0 -0.0790886 -0.0988607 0.61072 0.763401 -8.59458 -10.7432 -0.476028 -1.58063 0.895276 1.87791 3.2 4 0.669153 45956 6.06 6.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45957 6.06 6.25 8.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45958 6.06 6.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45983,11 +45983,11 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45980 6.06 6.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45981 6.06 6.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45982 6.06 6.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45983 6.06 6.75 1.83 1 23.9357 0 -1.00847 -1.26058 0 0 -1.42382 -1.77978 -10.1374 -12.6718 -2.85065 -3.56332 -0.425435 -1.19663 -1.38334 1.87791 2.4 3 0.392726 +45983 6.06 6.75 1.83 1 23.9357 0 -1.00847 -1.26058 0 0 -1.42382 -1.77978 -10.1374 -12.6718 -2.85065 -3.56331 -0.425435 -1.19663 -1.38334 1.87791 2.4 3 0.392726 45984 6.06 6.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45985 6.06 6.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45986 6.06 6.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -45987 6.06 6.75 3.83 1 23.9357 0 0 0 0 0 0 0 -0.598263 -0.747829 -5.78195 -7.22744 -0.599519 -0.201896 -1.76815 1.8779 3.2 4 0.471451 +45987 6.06 6.75 3.83 1 23.9357 0 0 0 0 0 0 0 -0.598263 -0.747829 -5.78195 -7.22744 -0.599519 -0.201896 -1.76815 1.87791 3.2 4 0.471451 45988 6.06 6.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45989 6.06 6.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45990 6.06 6.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -46323,7 +46323,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 46320 6.56 -6.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46321 6.56 -6.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46322 6.56 -6.75 -8.67 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0.0883162 +46383 6.56 -6.25 1.83 1 23.9357 0 -0.188428 -0.235535 0 0 -1.75179 -2.18973 -3.02508 -3.78135 -4.22974 -5.28718 0.317718 0.441698 1.79736 1.87791 3.2 4 0.0883162 46384 6.56 -6.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46385 6.56 -6.25 2.83 1 23.9357 0 0.0802287 0.100286 0 0 -0.673373 -0.841716 -3.7471 -4.68388 -7.22159 -9.02698 1.20505 0.456639 -1.36597 1.87791 3.2 4 0.621122 46386 6.56 -6.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -46427,7 +46427,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 46424 6.56 -5.75 2.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46425 6.56 -5.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46426 6.56 -5.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -46427 6.56 -5.75 3.83 1 23.9357 0 0.710404 0.888005 0 0 0.636021 0.795026 -4.4176 -5.522 -6.10528 -7.6316 1.84604 0.0742558 0.336355 1.87791 4.8 6 0.53199 +46427 6.56 -5.75 3.83 1 23.9357 0 0.710404 0.888005 0 0 0.636021 0.795026 -4.4176 -5.522 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-0.530443 1.673 2.09125 -7.73115 -9.66394 -1.85318 0.254982 0.165033 1.8779 4 5 0.324794 +46912 6.56 0.25 6.33 1 23.9357 11.9678 -1.48784 -1.8598 0 0 -0.424354 -0.530443 1.673 2.09125 -7.73116 -9.66394 -1.85318 0.254982 0.165033 1.8779 4 5 0.324794 46913 6.56 0.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46914 6.56 0.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46915 6.56 0.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -46926,7 +46926,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 46923 6.56 0.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46924 6.56 0.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46925 6.56 0.75 -7.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -46926 6.56 0.75 -6.67 1 23.9357 11.9678 -0.398112 -0.497641 0 0 -2.36637 -2.95797 -2.26435 -2.83043 -6.00141 -7.50176 0.898077 -0.756937 -1.46528 1.87791 4 5 0.396473 +46926 6.56 0.75 -6.67 1 23.9357 11.9678 -0.398112 -0.49764 0 0 -2.36637 -2.95797 -2.26435 -2.83043 -6.00141 -7.50176 0.898077 -0.756937 -1.46528 1.87791 4 5 0.396473 46927 6.56 0.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46928 6.56 0.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46929 6.56 0.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47332,7 +47332,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 47329 6.56 5.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47330 6.56 5.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47331 6.56 5.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -47332 6.56 5.75 -3.67 1 23.9357 0 0 0 0 0 0 0 -8.1162 -10.1452 -3.31115 -4.13893 -0.18853 -1.22359 1.41202 1.8779 4 5 0.394103 +47332 6.56 5.75 -3.67 1 23.9357 0 0 0 0 0 0 0 -8.1162 -10.1452 -3.31115 -4.13894 -0.18853 -1.22359 1.41202 1.8779 4 5 0.394103 47333 6.56 5.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47334 6.56 5.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47335 6.56 5.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47383,7 +47383,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 47380 6.56 6.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47381 6.56 6.25 0.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47382 6.56 6.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -47383 6.56 6.25 1.83 1 23.9357 0 -0.326967 -0.408708 0 0 -1.98697 -2.48371 -16.2483 -20.3104 -1.25122 -1.56403 0.124455 0.819611 -1.68502 1.87791 3.2 4 0.542869 +47383 6.56 6.25 1.83 1 23.9357 0 -0.326967 -0.408709 0 0 -1.98697 -2.48371 -16.2483 -20.3104 -1.25122 -1.56403 0.124455 0.819611 -1.68502 1.87791 3.2 4 0.542869 47384 6.56 6.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47385 6.56 6.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47386 6.56 6.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47410,7 +47410,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 47407 6.56 6.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47408 6.56 6.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 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-5.59895 -6.99869 -5.09594 -6.36993 -0.791762 -0.297818 -1.67659 1.87791 3.2 4 0.543301 48782 7.06 5.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -48783 7.06 5.75 1.83 1 23.9357 0 -0.326967 -0.408708 0 0 -1.98062 -2.47578 -9.48284 -11.8535 -2.86231 -3.57789 -0.670265 1.32892 -1.14509 1.8779 3.2 4 0.297191 +48783 7.06 5.75 1.83 1 23.9357 0 -0.326967 -0.408709 0 0 -1.98062 -2.47578 -9.48284 -11.8535 -2.86231 -3.57789 -0.670265 1.32892 -1.14509 1.8779 3.2 4 0.297191 48784 7.06 5.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48785 7.06 5.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48786 7.06 5.75 3.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -48810,7 +48810,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 48807 7.06 6.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48808 7.06 6.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48809 7.06 6.25 -5.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -48810 7.06 6.25 -4.67 1 23.9357 0 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0 -0.389792 -0.48724 -0.176542 -0.220677 -9.59968 -11.9996 -1.05279 0.330639 1.51949 1.87791 4 5 0.578425 49433 7.56 -4.25 6.83 1 23.9357 0 -0.906701 -1.13338 0 0 -1.67247 -2.09059 0.927974 1.15997 -7.83956 -9.79945 -1.09155 -1.51791 0.176031 1.8779 4 5 0.597543 49434 7.56 -4.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49435 7.56 -4.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -49463,11 +49463,11 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 49460 7.56 -3.75 0.33 1 23.9357 0 0 0 0 0 0 0 -3.51645 -4.39556 -6.70251 -8.37814 0.0992267 1.65054 -0.890168 1.8779 4 5 0.419619 49461 7.56 -3.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49462 7.56 -3.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -49463 7.56 -3.75 1.83 1 23.9357 0 0.073168 0.09146 0 0 1.48783 1.85979 -4.08208 -5.1026 -5.72569 -7.15711 0.697821 1.74089 -0.0941358 1.87791 4 5 0.374552 +49463 7.56 -3.75 1.83 1 23.9357 0 0.073168 0.09146 0 0 1.48783 1.85979 -4.08208 -5.1026 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49957 7.56 2.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -49958 7.56 2.25 9.33 1 23.9357 0 0.4997 0.624625 0 0 1.31972 1.64965 -1.12705 -1.40882 -5.4413 -6.80162 1.74833 -0.651195 0.214019 1.87791 4.8 6 0.104478 +49958 7.56 2.25 9.33 1 23.9357 0 0.4997 0.624625 0 0 1.31972 1.64965 -1.12705 -1.40882 -5.4413 -6.80163 1.74833 -0.651195 0.214019 1.87791 4.8 6 0.104478 49959 7.56 2.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49960 7.56 2.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49961 7.56 2.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50050,7 +50050,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50047 7.56 3.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50048 7.56 3.75 -5.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50049 7.56 3.75 -5.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50050 7.56 3.75 -4.67 1 23.9357 11.9678 -0.408537 -0.510671 0 0 -0.370045 -0.462557 -5.98162 -7.47702 -5.94697 -7.43371 1.10332 1.47285 0.374051 1.8779 4 5 0.573542 +50050 7.56 3.75 -4.67 1 23.9357 11.9678 -0.408537 -0.510671 0 0 -0.370045 -0.462557 -5.98162 -7.47702 -5.94697 -7.43372 1.10332 1.47285 0.374051 1.8779 4 5 0.573542 50051 7.56 3.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50052 7.56 3.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50053 7.56 3.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50214,7 +50214,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50211 7.56 5.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50212 7.56 5.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50213 7.56 5.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50214 7.56 5.75 -2.67 1 23.9357 0 0.131253 0.164066 0 0 -1.04413 -1.30516 -10.7106 -13.3883 -2.96162 -3.70202 0.0557233 -1.60661 0.970692 1.87791 3.2 4 0.389734 +50214 7.56 5.75 -2.67 1 23.9357 0 0.131253 0.164066 0 0 -1.04413 -1.30516 -10.7106 -13.3883 -2.96162 -3.70202 0.0557234 -1.60661 0.970692 1.87791 3.2 4 0.389734 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+50259,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50256 7.56 6.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50257 7.56 6.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50258 7.56 6.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50259 7.56 6.25 -0.17 1 23.9357 0 -0.675176 -0.84397 0 0 0.387768 0.48471 -8.46542 -10.5818 -3.03349 -3.79186 -1.11697 0.958832 -1.16599 1.87791 4 5 0.476329 +50259 7.56 6.25 -0.17 1 23.9357 0 -0.675176 -0.84397 0 0 0.387768 0.48471 -8.46543 -10.5818 -3.03349 -3.79186 -1.11697 0.958832 -1.16599 1.87791 4 5 0.476329 50260 7.56 6.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50261 7.56 6.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50262 7.56 6.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50353,7 +50353,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50350 7.56 7.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50351 7.56 7.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50352 7.56 7.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50353 7.56 7.25 6.83 1 23.9357 0 -0.776116 -0.970145 0 0 -3.25038 -4.06297 0.891777 1.11472 -7.9879 -9.98487 -0.531301 -1.71884 -0.538347 1.8779 3.2 4 0.413759 +50353 7.56 7.25 6.83 1 23.9357 0 -0.776116 -0.970145 0 0 -3.25038 -4.06297 0.891776 1.11472 -7.9879 -9.98487 -0.531301 -1.71884 -0.538347 1.8779 3.2 4 0.413759 50354 7.56 7.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50355 7.56 7.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50356 7.56 7.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50428,7 +50428,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50425 8.06 -9.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50426 8.06 -9.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50427 8.06 -9.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50428 8.06 -9.75 4.33 1 23.9357 0 0 0 0 0 0 0 -0.533656 -0.66707 -6.78576 -8.4822 -0.374001 -1.72783 -0.633459 1.87791 4.8 6 0.399636 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population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50960 8.06 -2.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50961 8.06 -2.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50962 8.06 -2.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50963 8.06 -2.75 -8.17 1 23.9357 0 -0.00923526 -0.0115441 0 0 -2.23143 -2.78928 1.04019 1.30024 -7.99914 -9.99892 -1.73939 -0.679907 -0.196948 1.8779 3.2 4 0.3746 +50963 8.06 -2.75 -8.17 1 23.9357 0 -0.00923525 -0.0115441 0 0 -2.23143 -2.78928 1.04019 1.30024 -7.99914 -9.99892 -1.73939 -0.679907 -0.196948 1.8779 3.2 4 0.3746 50964 8.06 -2.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50965 8.06 -2.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50966 8.06 -2.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -51304,7 +51304,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 51301 8.06 1.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51302 8.06 1.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51303 8.06 1.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -51304 8.06 1.25 2.33 1 23.9357 0 -0.61465 -0.768312 0 0 -0.896353 -1.12044 -3.52401 -4.40502 -7.00923 -8.76154 0.340577 0.356344 1.81206 1.87791 2.4 3 0.0666657 +51304 8.06 1.25 2.33 1 23.9357 0 -0.61465 -0.768312 0 0 -0.896353 -1.12044 -3.52401 -4.40502 -7.00923 -8.76154 0.340577 0.356344 1.81206 1.8779 2.4 3 0.0666657 51305 8.06 1.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51306 8.06 1.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51307 8.06 1.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -51427,7 +51427,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 51424 8.06 2.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51425 8.06 2.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51426 8.06 2.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -51427 8.06 2.75 3.83 1 23.9357 0 -0.0383457 -0.0479322 0 0 -2.33193 -2.91492 -1.30937 -1.63671 -7.52665 -9.40831 1.85537 0.183045 -0.225039 1.87791 4.8 6 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xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 51710 8.06 6.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51711 8.06 6.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51712 8.06 6.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -51713 8.06 6.25 6.83 1 23.9357 0 -0.54532 -0.68165 0 0 -3.04787 -3.80984 1.57109 1.96387 -7.99331 -9.99164 -1.62181 -0.857772 -0.400599 1.8779 4.8 6 0.827145 +51713 8.06 6.25 6.83 1 23.9357 0 -0.54532 -0.68165 0 0 -3.04787 -3.80984 1.57109 1.96387 -7.99332 -9.99164 -1.62181 -0.857772 -0.400599 1.8779 4.8 6 0.827145 51714 8.06 6.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51715 8.06 6.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51716 8.06 6.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52252,7 +52252,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 52249 8.56 -4.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52250 8.56 -4.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52251 8.56 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23.9357 0 -0.00923525 -0.0115441 0 0 -2.23143 -2.78928 0.718092 0.897615 -10.0514 -12.5643 -1.53006 -1.06744 -0.214504 1.8779 4 5 0.885173 52444 8.56 -2.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52445 8.56 -2.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52446 8.56 -2.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52905,7 +52905,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 52902 8.56 3.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52903 8.56 3.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52904 8.56 3.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -52905 8.56 3.25 2.83 1 23.9357 11.9678 -0.18798 -0.234975 0 0 -1.9538 -2.44225 0.259772 0.324715 -9.57463 -11.9683 1.60291 0.338959 0.917775 1.8779 3.2 4 0.817368 +52905 8.56 3.25 2.83 1 23.9357 11.9678 -0.18798 -0.234975 0 0 -1.9538 -2.44225 0.259772 0.324715 -9.57463 -11.9683 1.60291 0.338959 0.917775 1.87791 3.2 4 0.817368 52906 8.56 3.25 3.33 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 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dTStrans-dens(kcal/mol/A^3) dTStra 52995 8.56 4.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52996 8.56 4.25 8.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52997 8.56 4.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -52998 8.56 4.25 9.33 1 23.9357 0 0 0 0 0 0 0 -0.0895256 -0.111907 -6.21062 -7.76327 0.420235 -1.70768 -0.658598 1.87791 6.4 8 0.358799 +52998 8.56 4.25 9.33 1 23.9357 0 0 0 0 0 0 0 -0.0895256 -0.111907 -6.21061 -7.76327 0.420235 -1.70768 -0.658598 1.87791 6.4 8 0.358799 52999 8.56 4.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53000 8.56 4.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53001 8.56 4.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53176,7 +53176,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 53173 8.56 6.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53174 8.56 6.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53175 8.56 6.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -53176 8.56 6.75 -1.67 1 23.9357 0 -0.532082 -0.665103 0 0 -0.834429 -1.04304 -0.58998 -0.737475 -8.88153 -11.1019 0.877458 1.66006 0.0284339 1.87791 3.2 4 0.708044 +53176 8.56 6.75 -1.67 1 23.9357 0 -0.532082 -0.665103 0 0 -0.83443 -1.04304 -0.58998 -0.737475 -8.88153 -11.1019 0.877457 1.66006 0.0284339 1.87791 3.2 4 0.708044 53177 8.56 6.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53178 8.56 6.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53179 8.56 6.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53272,7 +53272,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 53269 8.56 7.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53270 8.56 7.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53271 8.56 7.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -53272 8.56 7.75 6.33 1 23.9357 11.9678 0 0 0 0 0 0 -0.268359 -0.335448 -4.8848 -6.106 0.51249 -0.317971 -1.77842 1.87791 1.6 2 0.241072 +53272 8.56 7.75 6.33 1 23.9357 11.9678 0 0 0 0 0 0 -0.268359 -0.335448 -4.8848 -6.106 0.512489 -0.317971 -1.77842 1.87791 1.6 2 0.241072 53273 8.56 7.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53274 8.56 7.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53275 8.56 7.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53607,7 +53607,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 53604 9.06 -5.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53605 9.06 -5.75 -7.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53606 9.06 -5.75 -6.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -53607 9.06 -5.75 -6.17 1 23.9357 0 -1.28772 -1.60965 0 0 -1.95408 -2.4426 -1.49403 -1.86754 -7.9442 -9.93024 1.42422 0.719345 0.990287 1.8779 3.2 4 0.535106 +53607 9.06 -5.75 -6.17 1 23.9357 0 -1.28772 -1.60965 0 0 -1.95408 -2.4426 -1.49403 -1.86754 -7.9442 -9.93025 1.42422 0.719345 0.990287 1.8779 3.2 4 0.535106 53608 9.06 -5.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53609 9.06 -5.75 -5.17 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53610 9.06 -5.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53682,7 +53682,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 53679 9.06 -5.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53680 9.06 -4.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53681 9.06 -4.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -53682 9.06 -4.75 -8.67 1 23.9357 0 0 0 0 0 0 0 -0.11168 -0.1396 -9.01294 -11.2662 -0.469694 -1.13075 1.42384 1.87791 4 5 0.724367 +53682 9.06 -4.75 -8.67 1 23.9357 0 0 0 0 0 0 0 -0.11168 -0.1396 -9.01293 -11.2662 -0.469694 -1.13075 1.42384 1.8779 4 5 0.724367 53683 9.06 -4.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53684 9.06 -4.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53685 9.06 -4.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53872,7 +53872,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 53869 9.06 -2.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53870 9.06 -2.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53871 9.06 -2.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -53872 9.06 -2.75 6.33 1 23.9357 11.9678 0 0 0 0 0 0 0.441728 0.552159 -9.94081 -12.426 -1.16194 0.366714 1.42897 1.87791 4 5 0.46777 +53872 9.06 -2.75 6.33 1 23.9357 11.9678 0 0 0 0 0 0 0.441727 0.552159 -9.9408 -12.426 -1.16194 0.366714 1.42897 1.87791 4 5 0.46777 53873 9.06 -2.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53874 9.06 -2.75 7.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53875 9.06 -2.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53897,7 +53897,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 53894 9.06 -2.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53895 9.06 -2.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53896 9.06 -2.25 -1.67 0 0 35.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -53897 9.06 -2.25 -1.17 1 23.9357 0 0.208224 0.26028 0 0 -0.86376 -1.0797 -6.02653 -7.53317 -4.38492 -5.48116 0.149016 1.69496 -0.794633 1.87791 4 5 0.423484 +53897 9.06 -2.25 -1.17 1 23.9357 0 0.208224 0.26028 0 0 -0.86376 -1.0797 -6.02653 -7.53317 -4.38492 -5.48116 0.149016 1.69496 -0.794633 1.8779 4 5 0.423484 53898 9.06 -2.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53899 9.06 -2.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53900 9.06 -2.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -54113,7 +54113,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54110 9.06 0.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54111 9.06 0.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54112 9.06 0.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54113 9.06 0.25 6.83 1 23.9357 0 -0.0626845 -0.0783556 0 0 -0.764573 -0.955716 0.240407 0.300509 -8.08844 -10.1106 -0.930091 0.723579 1.46215 1.8779 4 5 0.599826 +54113 9.06 0.25 6.83 1 23.9357 0 -0.0626845 -0.0783556 0 0 -0.764573 -0.955716 0.240407 0.300509 -8.08844 -10.1106 -0.930092 0.723579 1.46215 1.8779 4 5 0.599826 54114 9.06 0.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54115 9.06 0.25 7.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54116 9.06 0.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -54125,7 +54125,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54122 9.06 0.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54123 9.06 0.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54124 9.06 0.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54125 9.06 0.75 -7.17 3 71.8071 0 -3.1033 -1.29304 -1.09803 -0.457513 -2.8716 -1.1965 -15.0241 -6.26006 -13.813 -5.75541 2.26319 4.26502 0.521009 4.85633 9.6 4 0.439303 +54125 9.06 0.75 -7.17 3 71.8071 0 -3.1033 -1.29304 -1.09803 -0.457513 -2.87161 -1.1965 -15.0241 -6.26006 -13.813 -5.75541 2.26319 4.26502 0.521009 4.85633 9.6 4 0.439303 54126 9.06 0.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54127 9.06 0.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54128 9.06 0.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -54326,7 +54326,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54323 9.06 3.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54324 9.06 3.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54325 9.06 3.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54326 9.06 3.25 -6.67 1 23.9357 0 0 0 0 0 0 0 -5.12995 -6.41244 -5.12668 -6.40836 1.41379 0.781001 0.958009 1.87791 4.8 6 0.586201 +54326 9.06 3.25 -6.67 1 23.9357 0 0 0 0 0 0 0 -5.12995 -6.41244 -5.12668 -6.40836 1.41378 0.781001 0.958009 1.87791 4.8 6 0.586201 54327 9.06 3.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54328 9.06 3.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54329 9.06 3.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -54460,7 +54460,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54457 9.06 4.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54458 9.06 4.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54459 9.06 4.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54460 9.06 4.75 0.33 1 23.9357 0 -0.045387 -0.0567337 0 0 -0.940073 -1.17509 -2.78017 -3.47521 -8.49148 -10.6143 -0.510179 0.8726 1.58266 1.8779 3.2 4 0.488838 +54460 9.06 4.75 0.33 1 23.9357 0 -0.0453869 -0.0567337 0 0 -0.940073 -1.17509 -2.78017 -3.47521 -8.49148 -10.6143 -0.510179 0.8726 1.58266 1.8779 3.2 4 0.488838 54461 9.06 4.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54462 9.06 4.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54463 9.06 4.75 1.83 1 23.9357 0 -0.460133 -0.575167 0 0 -0.826409 -1.03301 -2.13332 -2.66665 -6.72553 -8.40691 0.551588 1.48036 -1.01529 1.87791 4.8 6 0.462308 @@ -54485,7 +54485,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54482 9.06 5.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54483 9.06 5.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54484 9.06 5.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54485 9.06 5.25 -7.17 1 23.9357 11.9678 0.0366766 0.0458458 0 0 -0.667368 -0.83421 -0.510921 -0.638651 -7.99098 -9.98873 -0.413118 1.83165 -0.0302505 1.87791 3.2 4 0.80045 +54485 9.06 5.25 -7.17 1 23.9357 11.9678 0.0366766 0.0458457 0 0 -0.667368 -0.83421 -0.510921 -0.638651 -7.99098 -9.98873 -0.413118 1.83165 -0.0302505 1.87791 3.2 4 0.80045 54486 9.06 5.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54487 9.06 5.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54488 9.06 5.25 -5.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -54751,7 +54751,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54748 9.56 -9.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54749 9.56 -9.75 4.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54750 9.56 -9.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54751 9.56 -9.75 5.83 1 23.9357 0 0 0 0 0 0 0 -1.08162 -1.35202 -7.26129 -9.07662 0.348528 -0.863817 1.63061 1.87791 4 5 0.734781 +54751 9.56 -9.75 5.83 1 23.9357 0 0 0 0 0 0 0 -1.08162 -1.35202 -7.2613 -9.07662 0.348528 -0.863817 1.63061 1.87791 4 5 0.734781 54752 9.56 -9.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54753 9.56 -9.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54754 9.56 -9.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -54849,7 +54849,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 54846 9.56 -8.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54847 9.56 -8.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54848 9.56 -8.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -54849 9.56 -8.25 -5.17 1 23.9357 0 -0.188602 -0.235752 0 0 0.0452879 0.0566099 0.0444108 0.0555135 -8.55337 -10.6917 -1.22033 1.2158 -0.747772 1.87791 5.6 7 0.633889 +54849 9.56 -8.25 -5.17 1 23.9357 0 -0.188602 -0.235752 0 0 0.0452879 0.0566099 0.0444108 0.0555135 -8.55337 -10.6917 -1.22033 1.2158 -0.747773 1.87791 5.6 7 0.633889 54850 9.56 -8.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54851 9.56 -8.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54852 9.56 -8.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 55126 9.56 -4.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55127 9.56 -4.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55128 9.56 -4.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -55129 9.56 -4.75 -5.17 1 23.9357 0 -0.659571 -0.824463 0 0 0.78886 0.986075 -1.70307 -2.12884 -6.12305 -7.65382 -1.39943 1.24598 0.125149 1.87791 3.2 4 0.45544 +55129 9.56 -4.75 -5.17 1 23.9357 0 -0.659571 -0.824464 0 0 0.78886 0.986075 -1.70307 -2.12884 -6.12305 -7.65382 -1.39943 1.24598 0.125149 1.87791 3.2 4 0.45544 55130 9.56 -4.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55131 9.56 -4.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55132 9.56 -4.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -55144,7 +55144,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 55141 9.56 -4.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55142 9.56 -4.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55143 9.56 -4.75 1.83 0 0 0 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-2.25 -0.67 1 23.9357 0 -0.829361 -1.0367 0 0 -1.08554 -1.35692 -5.69182 -7.11478 -4.7948 -5.99351 0.126322 0.590464 -1.77818 1.87791 4 5 0.46634 55339 9.56 -2.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55340 9.56 -2.25 0.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55341 9.56 -2.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -55471,7 +55471,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 55468 9.56 -0.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55469 9.56 -0.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55470 9.56 -0.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -55471 9.56 -0.75 5.83 1 23.9357 0 -0.0796703 -0.0995879 0 0 0.126711 0.158389 -1.08369 -1.35462 -4.4127 -5.51587 1.60851 -0.264999 0.932199 1.87791 4.8 6 0.545821 +55471 9.56 -0.75 5.83 1 23.9357 0 -0.0796703 -0.0995878 0 0 0.126711 0.158389 -1.08369 -1.35462 -4.4127 -5.51587 1.60851 -0.264999 0.932199 1.87791 4.8 6 0.545821 55472 9.56 -0.75 6.33 0 0 0 0 0 0 0 0 0 0 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g_H dTStrans-dens(kcal/mol/A^3) dTStra 55972 9.56 5.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55973 9.56 5.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55974 9.56 5.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -55975 9.56 5.75 -2.17 1 23.9357 11.9678 0.0790636 0.0988295 0 0 -2.03177 -2.53971 -6.31636 -7.89545 -4.33856 -5.42319 -1.718 -0.689446 -0.315712 1.87791 3.2 4 0.116816 +55975 9.56 5.75 -2.17 1 23.9357 11.9678 0.0790636 0.0988295 0 0 -2.03177 -2.53971 -6.31636 -7.89545 -4.33856 -5.4232 -1.718 -0.689446 -0.315712 1.87791 3.2 4 0.116816 55976 9.56 5.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55977 9.56 5.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55978 9.56 5.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -56455,7 +56455,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 56452 10.06 -6.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56453 10.06 -6.25 -3.17 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56454 10.06 -6.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -56455 10.06 -6.25 -2.17 1 23.9357 0 0 0 0 0 0 0 1.07538 1.34423 -9.14516 -11.4314 1.08922 -1.10234 1.06066 1.87791 4 5 0.639331 +56455 10.06 -6.25 -2.17 1 23.9357 0 0 0 0 0 0 0 1.07538 1.34423 -9.14516 -11.4314 1.08922 -1.10234 1.06065 1.87791 4 5 0.639331 56456 10.06 -6.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56457 10.06 -6.25 -1.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56458 10.06 -6.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -56569,7 +56569,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 56566 10.06 -4.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56567 10.06 -4.75 -6.17 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56568 10.06 -4.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -56569 10.06 -4.75 -5.17 1 23.9357 0 -0.659571 -0.824463 0 0 0.78886 0.986075 -3.07626 -3.84533 -5.40525 -6.75657 0.348284 1.25098 1.35657 1.87791 4.8 6 0.255008 +56569 10.06 -4.75 -5.17 1 23.9357 0 -0.659571 -0.824464 0 0 0.78886 0.986075 -3.07626 -3.84533 -5.40525 -6.75657 0.348284 1.25098 1.35657 1.87791 4.8 6 0.255008 56570 10.06 -4.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56571 10.06 -4.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56572 10.06 -4.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -56737,8 +56737,8 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 56734 10.06 -2.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56735 10.06 -2.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56736 10.06 -2.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -56737 10.06 -2.75 -1.17 1 23.9357 0 -1.3505 -1.68812 0 0 -3.96853 -4.96067 -4.19894 -5.24868 -4.43846 -5.54808 -0.816478 1.68895 -0.0856362 1.87791 2.4 3 0.669445 -56738 10.06 -2.75 -0.67 1 23.9357 0 -1.3505 -1.68812 0 0 -3.96853 -4.96067 -5.85905 -7.32382 -4.06257 -5.07821 -0.660916 1.62977 -0.658466 1.87791 2.4 3 0.405784 +56737 10.06 -2.75 -1.17 1 23.9357 0 -1.3505 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-1.66303 1.13339 1.41674 -8.12457 -10.1557 -1.54589 0.0154835 1.06608 1.8779 4 5 0.526177 56803 10.06 -1.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56804 10.06 -1.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56805 10.06 -1.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -57387,7 +57387,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 57384 10.06 5.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57385 10.06 5.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57386 10.06 5.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -57387 10.06 5.25 3.83 1 23.9357 0 0.424085 0.530106 0 0 1.58218 1.97772 0.523795 0.654744 -8.79443 -10.993 0.340861 -1.66156 0.80596 1.87791 4.8 6 0.551143 +57387 10.06 5.25 3.83 1 23.9357 0 0.424085 0.530106 0 0 1.58218 1.97772 0.523795 0.654744 -8.79443 -10.993 0.340861 -1.66156 0.80596 1.8779 4.8 6 0.551143 57388 10.06 5.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57389 10.06 5.25 4.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57390 10.06 5.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -57967,7 +57967,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 57964 10.56 -5.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57965 10.56 -5.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57966 10.56 -5.25 -6.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -57967 10.56 -5.25 -6.17 1 23.9357 11.9678 0.0500264 0.062533 0 0 -1.11003 -1.38754 -0.384617 -0.480771 -7.20439 -9.00549 -0.38482 0.859355 1.62479 1.8779 4 5 0.670012 +57967 10.56 -5.25 -6.17 1 23.9357 11.9678 0.0500264 0.062533 0 0 -1.11003 -1.38754 -0.384617 -0.480771 -7.20439 -9.00548 -0.38482 0.859355 1.62479 1.8779 4 5 0.670012 57968 10.56 -5.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57969 10.56 -5.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57970 10.56 -5.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -58160,7 +58160,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 58157 10.56 -3.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58158 10.56 -3.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58159 10.56 -3.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -58160 10.56 -2.75 -9.67 1 23.9357 0 0 0 0 0 0 0 0.260585 0.325732 -7.20612 -9.00764 -0.35359 -1.11924 1.46588 1.8779 3.2 4 0.530101 +58160 10.56 -2.75 -9.67 1 23.9357 0 0 0 0 0 0 0 0.260585 0.325732 -7.20611 -9.00764 -0.35359 -1.11924 1.46588 1.8779 3.2 4 0.530101 58161 10.56 -2.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58162 10.56 -2.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58163 10.56 -2.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -58170,7 +58170,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 58167 10.56 -2.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58168 10.56 -2.75 -5.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58169 10.56 -2.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -58170 10.56 -2.75 -4.67 1 23.9357 0 0.090989 0.113736 0 0 -1.40514 -1.75642 -2.76952 -3.4619 -4.96319 -6.20398 -0.733542 -0.789522 1.53789 1.87791 3.2 4 0.566401 +58170 10.56 -2.75 -4.67 1 23.9357 0 0.0909889 0.113736 0 0 -1.40514 -1.75642 -2.76952 -3.4619 -4.96319 -6.20398 -0.733542 -0.789522 1.53789 1.87791 3.2 4 0.566401 58171 10.56 -2.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58172 10.56 -2.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58173 10.56 -2.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -58211,7 +58211,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 58208 10.56 -2.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58209 10.56 -2.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58210 10.56 -2.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -58211 10.56 -2.25 -4.17 1 23.9357 0 0.090989 0.113736 0 0 1.65768 2.0721 -4.41536 -5.5192 -6.24219 -7.80274 -1.59997 0.672532 -0.717163 1.8779 4 5 0.425207 +58211 10.56 -2.25 -4.17 1 23.9357 0 0.0909889 0.113736 0 0 1.65768 2.0721 -4.41536 -5.5192 -6.24219 -7.80274 -1.59997 0.672532 -0.717163 1.8779 4 5 0.425207 58212 10.56 -2.25 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58213 10.56 -2.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58214 10.56 -2.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -58544,7 +58544,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 58541 10.56 1.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58542 10.56 1.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58543 10.56 1.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -58544 10.56 1.75 2.33 1 23.9357 0 -0.00710475 -0.00888094 0 0 -0.849786 -1.06223 -1.85452 -2.31815 -7.77396 -9.71745 1.79627 -0.357988 0.414464 1.8779 4 5 0.974274 +58544 10.56 1.75 2.33 1 23.9357 0 -0.00710476 -0.00888095 0 0 -0.849786 -1.06223 -1.85452 -2.31815 -7.77396 -9.71745 1.79627 -0.357988 0.414464 1.8779 4 5 0.974274 58545 10.56 1.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58546 10.56 1.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58547 10.56 1.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -58628,7 +58628,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 58625 10.56 2.75 2.83 1 23.9357 0 -1.10955 -1.38694 0 0 -2.372 -2.96501 -1.15043 -1.43804 -7.83283 -9.79103 1.17242 -1.45477 0.188664 1.87791 5.6 7 0.614773 58626 10.56 2.75 3.33 1 23.9357 0 -1.10955 -1.38694 0 0 -1.57133 -1.96417 -1.24542 -1.55678 -7.9424 -9.928 1.66417 0.0384415 0.869242 1.87791 4 5 0.632461 58627 10.56 2.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -58628 10.56 2.75 4.33 1 23.9357 11.9678 -1.27967 -1.59959 0 0 -3.65995 -4.57494 -1.16289 -1.45361 -7.76217 -9.70271 1.64811 0.138701 0.889389 1.87791 4.8 6 0.682654 +58628 10.56 2.75 4.33 1 23.9357 11.9678 -1.27967 -1.59959 0 0 -3.65995 -4.57494 -1.16289 -1.45361 -7.76217 -9.70271 1.64811 0.138701 0.889389 1.8779 4.8 6 0.682654 58629 10.56 2.75 4.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58630 10.56 2.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58631 10.56 2.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -58777,7 +58777,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 58774 10.56 4.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58775 10.56 4.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58776 10.56 4.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -58777 10.56 4.75 -1.17 1 23.9357 11.9678 -0.321962 -0.402453 0 0 -0.499047 -0.623809 -5.16443 -6.45553 -5.75053 -7.18816 -1.59066 0.617599 -0.784151 1.8779 3.2 4 0.321585 +58777 10.56 4.75 -1.17 1 23.9357 11.9678 -0.321963 -0.402453 0 0 -0.499047 -0.623809 -5.16443 -6.45553 -5.75053 -7.18816 -1.59066 0.617599 -0.784151 1.8779 3.2 4 0.321585 58778 10.56 4.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58779 10.56 4.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58780 10.56 4.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -59105,7 +59105,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 59102 11.06 -9.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59103 11.06 -9.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59104 11.06 -9.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -59105 11.06 -9.25 2.83 2 47.8714 0 0 0 -1.36915 -0.855716 0 0 -3.47218 -2.17011 -12.6102 -7.88138 2.69451 0.611718 1.66835 3.22769 8.8 5.5 0.717228 +59105 11.06 -9.25 2.83 2 47.8714 0 0 0 -1.36914 -0.855716 0 0 -3.47218 -2.17011 -12.6102 -7.88138 2.69451 0.611718 1.66835 3.22769 8.8 5.5 0.717228 59106 11.06 -9.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59107 11.06 -9.25 3.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59108 11.06 -9.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -60324,7 +60324,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 60321 11.06 6.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60322 11.06 6.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60323 11.06 6.25 -8.17 0 0 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0 0 --7.74568 0 -6.93533 +-7.74567 0 -6.93533 0 0 0 0 0 0 0 0 0 @@ -12584,9 +12584,9 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -5.77174 +0 0 -5.77175 0 0 0 --3.89349 0 0 +-3.89348 0 0 0 0 0 0 0 0 0 0 0 @@ -12605,7 +12605,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -6.81772 0 +0 -6.81773 0 0 0 0 0 0 0 0 0 0 @@ -12697,7 +12697,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -5.27906 0 +0 -5.27905 0 0 0 0 0 0 0 0 0 0 @@ -12723,7 +12723,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -9.12627 0 +0 -9.12626 0 0 0 0 0 0 0 0 0 0 @@ -12796,7 +12796,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -9.71006 -8.23188 +0 -9.71006 -8.23189 0 0 0 0 0 0 0 0 0 @@ -12847,7 +12847,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --9.12045 -5.98474 0 +-9.12045 -5.98473 0 0 0 0 0 0 0 0 0 0 @@ -12952,7 +12952,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 -5.80776 0 0 0 0 --7.22721 0 0 +-7.2272 0 0 0 0 0 0 0 -9.11274 0 0 0 @@ -12966,7 +12966,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -8.93443 0 +0 -8.93442 0 0 0 0 0 0 0 0 0 0 @@ -12981,7 +12981,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --5.24582 -4.22934 0 +-5.24582 -4.22935 0 0 0 0 0 0 0 0 0 0 @@ -13101,7 +13101,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -7.12745 +0 0 -7.12744 0 0 0 0 0 0 0 0 0 @@ -13232,7 +13232,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 -8.2743 0 0 0 0 0 0 -0 0 -5.4794 +0 0 -5.47939 0 0 0 0 0 0 0 0 -6.38561 @@ -13261,7 +13261,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -2.98453 0 +0 -2.98452 0 0 0 0 0 0 0 0 0 0 @@ -13299,7 +13299,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --7.88855 -9.94992 0 +-7.88854 -9.94992 0 0 0 0 0 0 0 0 0 0 @@ -13389,7 +13389,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -5.70552 +0 0 -5.70553 0 0 0 0 0 0 0 0 0 @@ -13422,7 +13422,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --7.59675 0 0 +-7.59674 0 0 0 0 0 0 0 0 0 0 0 @@ -13507,7 +13507,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 -7.57705 0 -7.89324 0 0 0 0 0 -0 -7.2765 0 +0 -7.27649 0 0 0 0 0 0 0 0 0 0 @@ -13532,7 +13532,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --8.09417 -6.74353 0 +-8.09418 -6.74353 0 0 0 0 0 0 0 0 -6.24538 0 @@ -13585,7 +13585,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --8.71476 0 0 +-8.71477 0 0 0 0 0 0 0 0 0 0 0 @@ -13618,7 +13618,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --5.81365 -6.55268 0 +-5.81366 -6.55268 0 0 0 0 0 0 0 0 0 0 @@ -13726,7 +13726,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -5.51678 0 +0 -5.51677 0 0 0 0 0 0 0 0 0 0 @@ -13786,7 +13786,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -8.94569 +0 0 -8.9457 0 0 0 0 0 0 -5.07533 0 0 @@ -14039,7 +14039,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --7.25038 0 0 +-7.25039 0 0 0 0 0 0 0 0 0 0 0 @@ -14203,7 +14203,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 -5.80587 0 -0 -6.74731 0 +0 -6.7473 0 0 0 0 0 0 0 0 0 0 @@ -14263,7 +14263,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --13.6411 -8.31427 0 +-13.641 -8.31427 0 0 0 -8.57248 0 0 -7.71075 0 0 0 @@ -14404,7 +14404,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --3.52663 0 0 +-3.52662 0 0 -7.21994 0 0 0 0 0 0 0 0 @@ -14572,8 +14572,8 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -5.68913 0 -0 0 -5.51625 +0 -5.68914 0 +0 0 -5.51624 0 0 0 0 0 0 0 0 0 @@ -14639,7 +14639,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -7.94739 0 +0 -7.9474 0 0 -6.25824 0 0 0 0 0 0 0 @@ -14672,7 +14672,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --4.73592 0 -6.24169 +-4.73592 0 -6.24168 0 0 0 0 0 0 0 0 0 @@ -14729,7 +14729,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -9.77143 0 +0 -9.77144 0 0 0 0 0 0 0 0 0 0 @@ -14752,7 +14752,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -6.86106 +0 0 -6.86107 0 0 0 0 0 0 0 0 0 @@ -14763,9 +14763,9 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --7.95378 0 0 +-7.95379 0 0 0 0 0 -0 0 -6.52892 +0 0 -6.52893 0 0 0 0 0 0 0 0 0 @@ -14800,7 +14800,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -5.99051 0 +0 -5.99052 0 0 0 0 0 0 0 0 0 0 @@ -14864,7 +14864,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --5.41832 0 0 +-5.41833 0 0 0 0 0 0 0 0 0 0 0 @@ -14925,7 +14925,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -4.14617 +0 0 -4.14618 0 0 0 0 0 0 0 0 0 @@ -14934,7 +14934,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 -7.48195 0 0 0 0 0 0 --5.77062 0 0 +-5.77061 0 0 0 0 0 0 0 0 0 0 0 @@ -14942,7 +14942,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -1.52912 +0 0 -1.52913 0 0 0 -1.14346 0 0 0 0 0 @@ -14959,7 +14959,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -7.79224 +0 0 -7.79223 0 0 0 0 0 0 0 0 0 @@ -14982,7 +14982,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -6.08169 +0 0 -6.08168 0 0 0 0 -9.1586 -8.98717 0 0 0 @@ -15007,7 +15007,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -8.7327 -6.67771 +0 -8.73271 -6.6777 0 0 0 0 0 0 0 0 0 @@ -15160,7 +15160,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 -7.51434 -0 0 -6.89732 +0 0 -6.89731 0 0 0 0 -8.02538 0 0 0 0 @@ -15186,7 +15186,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -7.76422 0 +0 -7.76421 0 0 -7.18326 0 0 0 0 0 0 0 @@ -15512,9 +15512,9 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 -7.00651 0 0 0 0 0 -0 0 -8.47089 +0 0 -8.47088 0 0 0 -0 0 -6.29334 +0 0 -6.29333 0 0 0 0 0 0 0 0 0 @@ -15547,7 +15547,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --5.08079 0 0 +-5.0808 0 0 0 0 0 0 0 0 0 0 0 @@ -15596,7 +15596,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --6.85303 0 0 +-6.85304 0 0 0 0 0 0 0 0 0 0 0 @@ -15606,7 +15606,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -6.00213 +0 0 -6.00214 0 0 0 0 0 0 0 0 0 @@ -15644,7 +15644,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 -7.90687 0 0 0 -0 0 -7.79357 +0 0 -7.79358 0 0 0 0 0 0 0 0 0 @@ -15844,7 +15844,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -9.31711 -8.76746 +0 -9.31711 -8.76745 0 0 0 0 0 0 0 0 0 @@ -15856,7 +15856,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --9.49573 0 0 +-9.49574 0 0 0 0 0 0 0 0 0 0 0 @@ -15926,7 +15926,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -4.32201 0 +0 -4.322 0 0 0 0 0 0 0 0 0 0 @@ -15989,7 +15989,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --9.03784 0 0 +-9.03783 0 0 0 0 0 0 0 0 0 0 0 @@ -16047,8 +16047,8 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --0.0773313 0 0 --4.55219 0 0 +-0.0773364 0 0 +-4.5522 0 0 0 0 0 0 0 0 -7.60586 0 0 @@ -16071,7 +16071,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --6.12027 0 0 +-6.12026 0 0 -8.15573 0 0 0 0 0 0 0 0 @@ -16144,8 +16144,8 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --8.12173 0 0 -0 0 -4.15877 +-8.12174 0 0 +0 0 -4.15876 0 0 0 0 0 0 0 0 0 @@ -16184,7 +16184,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 -6.41189 0 -0 -7.90903 0 +0 -7.90902 0 0 0 0 0 0 0 0 0 0 @@ -16383,7 +16383,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --8.56311 -5.56118 0 +-8.56311 -5.56119 0 0 0 0 -8.58995 0 0 0 0 0 @@ -16394,7 +16394,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -5.13935 +0 0 -5.13936 0 0 0 0 0 0 0 0 0 @@ -16418,7 +16418,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -9.10934 +0 0 -9.10933 0 0 0 0 0 0 0 0 0 @@ -16448,7 +16448,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -9.67319 +0 0 -9.6732 0 0 0 0 0 0 0 0 0 @@ -16529,7 +16529,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 -7.069 0 0 0 --7.56615 0 0 +-7.56614 0 0 0 0 0 0 0 0 0 0 0 @@ -16629,14 +16629,14 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -6.28965 +0 0 -6.28966 0 0 0 0 0 0 0 -5.67196 0 0 0 0 0 0 0 0 0 0 -0 -8.99309 0 +0 -8.99308 0 0 0 0 0 0 0 0 0 -8.56372 @@ -16652,7 +16652,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 -9.18079 0 --9.37374 0 0 +-9.37373 0 0 0 0 0 0 0 0 0 0 0 @@ -16702,7 +16702,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -8.95003 -8.38401 +0 -8.95002 -8.38402 0 0 0 0 0 0 0 0 0 @@ -16831,7 +16831,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --7.3557 0 0 +-7.35571 0 0 0 0 0 0 0 0 0 0 0 @@ -16843,7 +16843,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -10.2388 -7.40755 +0 -10.2388 -7.40754 0 0 0 0 0 0 0 0 0 @@ -16904,7 +16904,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --8.01739 0 0 +-8.01738 0 0 0 0 0 0 0 0 0 0 0 @@ -16925,10 +16925,10 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -8.82566 0 +0 -8.82567 0 0 0 0 -17.8349 0 0 --8.7858 0 0 +-8.78579 0 0 0 0 0 0 0 0 0 0 0 @@ -17000,7 +17000,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 -7.36632 0 0 0 -0 0 -6.19483 +0 0 -6.19482 0 0 0 0 0 0 0 0 0 @@ -17094,11 +17094,11 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -8.31816 +0 0 -8.31815 0 0 0 0 0 0 -7.56055 0 0 -0 -2.3428 -2.85058 +0 -2.34281 -2.85058 0 0 0 0 0 0 0 0 0 @@ -17162,7 +17162,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 -2.9756 0 0 0 0 -0 0 -7.68545 +0 0 -7.68546 0 0 0 0 0 0 0 0 0 @@ -17170,7 +17170,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --5.61719 0 0 +-5.61718 0 0 0 0 0 0 0 0 0 0 0 @@ -17197,7 +17197,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --5.94613 -5.33957 0 +-5.94613 -5.33958 0 0 0 0 0 0 0 0 0 0 @@ -17358,7 +17358,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 -9.03077 0 0 0 0 0 0 -0 0 -7.00169 +0 0 -7.00168 0 0 0 0 0 0 0 0 0 @@ -17385,7 +17385,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -6.7779 +0 0 -6.77791 0 0 0 0 0 0 0 0 0 @@ -17395,7 +17395,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -6.85925 +0 0 -6.85924 0 0 0 0 0 0 0 0 0 @@ -17540,7 +17540,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 -7.03864 0 0 0 0 0 -0 0 -8.75263 +0 0 -8.75262 0 0 0 0 -10.4616 0 0 0 0 @@ -17658,7 +17658,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -7.26673 +0 0 -7.26672 0 0 0 0 0 0 0 0 0 @@ -17823,14 +17823,14 @@ object 3 class array type double rank 0 items 53856 data follows 0 -6.16211 0 0 0 -7.49245 0 0 0 --6.60719 0 0 +-6.6072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0 0 -6.27497 +0 0 -6.27498 0 0 0 0 0 0 0 0 0 @@ -17853,14 +17853,14 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -9.82012 0 +0 -9.82013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0 -7.86231 0 +0 -7.86232 0 0 0 0 0 0 0 0 0 0 diff --git a/test/Test_GIST/Gist4-Info.dat.save b/test/Test_GIST/Gist4-Info.dat.save index ec03a0bc97..521c1d0bee 100644 --- a/test/Test_GIST/Gist4-Info.dat.save +++ b/test/Test_GIST/Gist4-Info.dat.save @@ -1,12 +1,12 @@ Maximum number of waters found in one voxel for 10 frames = 3 Total referenced orientational entropy of the grid: dTSorient = -21.29450 kcal/mol, Nf=10 -watcount in vol = 1595 +watcount in vol = 161 watcount in subvol = 1011 Total referenced translational entropy of the grid: dTStrans = -61.13316 kcal/mol, Nf=10 Total 6d if all one vox: -1.36755 kcal/mol Total t if all one vox: -0.60468 kcal/mol -Total o if all one vox: 0.17587 kcal/mol -Ensemble total water energy on the grid: -1542.80745 Kcal/mol +Total o if all one vox: -1.32264 kcal/mol +Ensemble total water energy on the grid: -1542.80744 Kcal/mol Ensemble total solute energy on the grid: -1254.32084 Kcal/mol Total water-solute energy of the grid: Esw = -379.83753 kcal/mol -Total unreferenced water-water energy of the grid: Eww = -1352.88868 kcal/mol +Total unreferenced water-water energy of the grid: Eww = -1352.88869 kcal/mol diff --git a/test/Test_GIST/Gist4-Solute-Etot-pme-dens.dx.save b/test/Test_GIST/Gist4-Solute-Etot-pme-dens.dx.save index fa79daa22f..ee4717c3ef 100644 --- a/test/Test_GIST/Gist4-Solute-Etot-pme-dens.dx.save +++ b/test/Test_GIST/Gist4-Solute-Etot-pme-dens.dx.save @@ -4511,7 +4511,7 @@ object 3 class array type double rank 0 items 53856 data follows -1.03514 -1.08597 0 0 0 0 0 0 0 -0 -136.057 0 +0 -136.056 0 0 0 0 0 0 1.23976 0 0 0 @@ -5130,7 +5130,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -5.1824 -13.1592 +0 -5.1824 -13.1591 0 -15.7078 -33.5223 0 0 0 0 0 0 @@ -5857,7 +5857,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --0.613188 -0.0678786 0 +-0.613188 -0.0678787 0 0 0 0 0 0 0 0 0 0 @@ -6309,7 +6309,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -2.43635 0 1.25898 +2.43635 0 1.25897 0 0 0 0 0 0 0 0 0 @@ -7031,7 +7031,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0.92454 0 0 0 0 --20.0152 0 0 +-20.0151 0 0 0 0 0 0 0 0 1.89211 1.06558 0 @@ -7458,7 +7458,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -1.14354 +0 0 -1.14353 0 0 0 0 0 0 0 0 -0.949279 @@ -7600,7 +7600,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 -2.57076 0 -6.34068 -0.269525 0 0 +0.269526 0 0 0 0 0 0 0 0 0 0 0 @@ -7612,7 +7612,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 -1.90114 0 0 0 -5.16913 --1.6161 -1.07212 0 +-1.6161 -1.07213 0 0 0 0 0 0 0 0 0 0 @@ -8139,7 +8139,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 -1.2353 -8.17223 -1.1972 0 0 0 -3.66318 -1.97908 --2.03401 0 0 +-2.03402 0 0 0 0 0 0 0 0 0 0 0 @@ -8566,7 +8566,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --70.4844 -21.8962 0 +-70.4844 -21.8963 0 0 0 0 0 0 0 0 0 0 @@ -9043,7 +9043,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -2.63749 -2.04689 -2.72891 +2.63749 -2.04689 -2.72892 0 0 0 0 0 0 0 0 0 @@ -9086,7 +9086,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 -20.3195 -29.5623 -10.0647 0 0 0 0 0 -0 0 -3.80777 +0 0 -3.80776 0 0 0 0 0 0 0 0 0 @@ -10414,7 +10414,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 -0.0267598 0 0 0 0 0 -0.376726 -0.2331 0.00911169 0 +0.2331 0.0091117 0 0 0.769645 -2.12591 -4.46562 0 0 0 0 0 diff --git a/test/Test_GIST/Gist5-Info.dat.save b/test/Test_GIST/Gist5-Info.dat.save index 9b9dd3fdfb..fbd4ad3c98 100644 --- a/test/Test_GIST/Gist5-Info.dat.save +++ b/test/Test_GIST/Gist5-Info.dat.save @@ -1,11 +1,11 @@ Maximum number of waters found in one voxel for 10 frames = 3 Total referenced orientational entropy of the grid: dTSorient = -13.01998 kcal/mol, Nf=10 -watcount in vol = 1824 +watcount in vol = 136 watcount in subvol = 1132 Total referenced translational entropy of the grid: dTStrans = -59.83459 kcal/mol, Nf=10 Total 6d if all one vox: -1.22187 kcal/mol Total t if all one vox: -0.52857 kcal/mol -Total o if all one vox: 0.24707 kcal/mol +Total o if all one vox: -0.95735 kcal/mol Ensemble total water energy on the grid: -1749.06437 Kcal/mol Ensemble total solute energy on the grid: -1257.14298 Kcal/mol Total water-solute energy of the grid: Esw = -380.03311 kcal/mol From 298f245b0f2b3e601d1e89c75d5727450c2bf73f Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Mon, 4 Apr 2022 16:02:42 +0200 Subject: [PATCH 16/37] Undo an accidental change (extra echo command) in MasterTest.sh --- test/MasterTest.sh | 1 - 1 file changed, 1 deletion(-) diff --git a/test/MasterTest.sh b/test/MasterTest.sh index 3924226d48..34b1b7fbd5 100644 --- a/test/MasterTest.sh +++ b/test/MasterTest.sh @@ -189,7 +189,6 @@ DoTest() { if [ $USE_NDIFF -eq 0 ] ; then $CPPTRAJ_DIFF $DIFFARGS $DIFFOPTS $F1 $F2 > temp.diff 2>&1 else - echo awk -f $CPPTRAJ_NDIFF $NDIFFARGS $F1 $F2 awk -f $CPPTRAJ_NDIFF $NDIFFARGS $F1 $F2 > temp.diff 2>&1 fi if [ -s 'temp.diff' ] ; then From 2c9f37fd01d32b7376f73fa645a57d89aafe9eca Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 5 Apr 2022 10:08:43 +0200 Subject: [PATCH 17/37] Update a format string in GIST --- src/Action_GIST.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 578166f1e6..3c31b7ad55 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -584,7 +584,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { #endif NSOLVENT_ = O_idxs_.size(); int NsolventAtoms = NSOLVENT_ * nMolAtoms_; - mprintf("\t%zu solvent molecules, %u solvent atoms, %u solute atoms (%zu total).\n", + mprintf("\t%u solvent molecules, %u solvent atoms, %zu solute atoms (%d total).\n", NSOLVENT_, NsolventAtoms, U_idxs_.size(), setup.Top().Natom()); if (doOrder_ && NSOLVENT_ < 5) { mprintf("Warning: Less than 5 solvent molecules. Cannot perform order calculation.\n"); From 3fba0b31bb0bef8432a38ef92aaf4446e9c37c47 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 5 Apr 2022 10:21:07 +0200 Subject: [PATCH 18/37] Add .save files for GIST entropy tests * Tests for GIST entropy were added previously, but the save files were not yet committed, leading to failing tests. --- test/Test_GIST/Gist2-dTSorient-dens.dx.save | 17961 ++++++++++++++++++ test/Test_GIST/Gist2-dTSsix-dens.dx.save | 17961 ++++++++++++++++++ test/Test_GIST/Gist2-dTStrans-dens.dx.save | 17961 ++++++++++++++++++ 3 files changed, 53883 insertions(+) create mode 100644 test/Test_GIST/Gist2-dTSorient-dens.dx.save create mode 100644 test/Test_GIST/Gist2-dTSsix-dens.dx.save create mode 100644 test/Test_GIST/Gist2-dTStrans-dens.dx.save diff --git a/test/Test_GIST/Gist2-dTSorient-dens.dx.save b/test/Test_GIST/Gist2-dTSorient-dens.dx.save new file mode 100644 index 0000000000..cb95b24c00 --- /dev/null +++ b/test/Test_GIST/Gist2-dTSorient-dens.dx.save @@ 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0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 +0 0 0 + +object "density [A^-3]" class field From fbf367245571bdd58e1178431e3fa728b55f604a Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 5 Apr 2022 11:25:11 +0200 Subject: [PATCH 19/37] Fix a segmentation fault in GIST. --- src/Action_GIST.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 3c31b7ad55..0c138c6d34 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -552,7 +552,6 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { } if (isMainSolvent(mol_start)) { int error; - atomIsSolventO_[mol_start+rigidAtomIndices_[0]] = true; if (isFirstSolvent) { error = setSolventProperties(*mol, setup.Top()); analyzeSolventElements(*mol, setup.Top()); @@ -573,6 +572,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { setup.Top().TruncResNameNum( setup.Top()[mol_start].ResNum() ).c_str()); return Action::ERR; } + atomIsSolventO_[mol_start+rigidAtomIndices_[0]] = true; } } #ifdef CUDA From d11ec5b53998691bcdaf8696bc28473fe06b66ae Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Wed, 27 Apr 2022 09:18:38 +0200 Subject: [PATCH 20/37] Avoid the arccos call in GIST orientational entropy. --- src/Action_GIST.cpp | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 0c138c6d34..61903a6e7c 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1626,7 +1626,8 @@ void Action_GIST::Print() { double sorient_norm = 0.0; for (int n0 = 0; n0 < nw_total; n0++) { - double NNr = 10000; + // -1 is a dummy value that can never be reached, since it tracks an absolute value. + double cos_r_half = -1.0; int q0 = n0 * 4; // Index into voxel_Q_ for n0 for (int n1 = 0; n1 < nw_total; n1++) { @@ -1635,16 +1636,18 @@ void Action_GIST::Print() { //mprintf("DEBUG1:\t\t q1= %8i {%12.4f %12.4f %12.4f %12.4f} q0= %8i {%12.4f %12.4f %12.4f %12.4f}\n", // q1, voxel_Q_[gr_pt][q1 ], voxel_Q_[gr_pt][q1+1], voxel_Q_[gr_pt][q1+2], voxel_Q_[gr_pt][q1+3], // q0, voxel_Q_[gr_pt][q0 ], voxel_Q_[gr_pt][q0+1], voxel_Q_[gr_pt][q0+2], voxel_Q_[gr_pt][q0+3]); - double rR = 2.0 * acos( fabs(voxel_Q_[gr_pt][q1 ] * voxel_Q_[gr_pt][q0 ] - + voxel_Q_[gr_pt][q1+1] * voxel_Q_[gr_pt][q0+1] - + voxel_Q_[gr_pt][q1+2] * voxel_Q_[gr_pt][q0+2] - + voxel_Q_[gr_pt][q1+3] * voxel_Q_[gr_pt][q0+3] )); // add fabs for quaternion distance calculation + /* double rR = 2.0 * acos( fabs(voxel_Q_[gr_pt][q1 ] * voxel_Q_[gr_pt][q0 ] */ + double rR = fabs( voxel_Q_[gr_pt][q1 ] * voxel_Q_[gr_pt][q0 ] + + voxel_Q_[gr_pt][q1+1] * voxel_Q_[gr_pt][q0+1] + + voxel_Q_[gr_pt][q1+2] * voxel_Q_[gr_pt][q0+2] + + voxel_Q_[gr_pt][q1+3] * voxel_Q_[gr_pt][q0+3] ); // add fabs for quaternion distance calculation //mprintf("DEBUG1:\t\t %8i %8i %g\n", n0, n1, rR); - if (rR > 0 && rR < NNr) NNr = rR; + if (rR > cos_r_half) cos_r_half = rR; } } // END inner loop over all waters for this voxel - if (NNr < 9999 && NNr > 0) { + double NNr = 2.0 * acos(cos_r_half); + if (cos_r_half > -1.0 && NNr > 0) { if (exactNnVolume_) { sorient_norm += log((NNr - sin(NNr)) * nw_total / Constants::PI); } else { From 01efa0c1d24cf8a91f4722cd7d575b85aeff9080 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 28 Apr 2022 17:52:31 +0200 Subject: [PATCH 21/37] Add a GIST test for the entropy of a multidimensional normal distribution. --- test/Test_GIST/RunTest.sh | 50 ++++++ test/Test_GIST/ten-wat-gauss-distribution.nc | Bin 0 -> 412852 bytes test/Test_GIST/ten-wat.parm7 | 171 +++++++++++++++++++ 3 files changed, 221 insertions(+) create mode 100644 test/Test_GIST/ten-wat-gauss-distribution.nc create mode 100644 test/Test_GIST/ten-wat.parm7 diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index e23ab7a8d0..259a786a2d 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -174,6 +174,56 @@ DoTest Gist7-order-norm.dx.save Gist7-order-norm.dx # NOTE: gist.out allowed to fail on windows; differences due to slightly # difference implementation of printf '%g' (manifests as round-off). DoTest Gist7.out.save Gist7-output.dat -a $TEST_TOLERANCE + +# The example trajectory is normal distributed in x, y, z, alpha, cos(beta) and +# gamma. (cartesian coordinates and euler angles). +# The sigma in each coordinate is 0.05 times the range of the coordinate (1 for +# x, y, z, 2*pi for alpha and gamma, 2 for cos(beta)). +UNITNAME='GIST test, multivariate gaussian' +sigma=0.05 +pi=3.141592653589793 +RT=0.59616 +expected_entropy=$( bc -l <<< "(3/2 * (1 + l(2*$pi)) + 1/2 * l($sigma^6)) * $RT" ) +expected_ssix=$( bc -l <<< "2*$expected_entropy" ) + +cat > gist.in < gaussian_entropy_analytical.txt +Total 6d if all one vox: $expected_ssix kcal/mol +Total t if all one vox: $expected_entropy kcal/mol +Total o if all one vox: $expected_entropy kcal/mol +EOF +grep "if all one vox" Gist-dummy1-Info.dat > gaussian_entropy.txt + +DoTest gaussian_entropy_analytical.txt gaussian_entropy.txt -a 0.02 + +# The six- and trans- entropy should be unaffected with a fine grid +UNITNAME='GIST test, multivariate gaussian, fine grid' +cat > gist.in < gaussian_entropy_analytical.txt +Total 6d if all one vox: $expected_ssix kcal/mol +Total t if all one vox: $expected_entropy kcal/mol +EOF +grep "6d if all one vox" Gist-dummy2-Info.dat > gaussian_entropy.txt +grep "t if all one vox" Gist-dummy2-Info.dat >> gaussian_entropy.txt + +DoTest gaussian_entropy_analytical.txt gaussian_entropy.txt -a 0.02 + EndTest exit 0 diff --git a/test/Test_GIST/ten-wat-gauss-distribution.nc b/test/Test_GIST/ten-wat-gauss-distribution.nc new file mode 100644 index 0000000000000000000000000000000000000000..f361869413278e90e9087e6321582497a93366a0 GIT binary patch literal 412852 zcmb50c|6t6_xO=DLQ+VJN=QhwSnlf_g^;wUB$WuIk~XEiER~QXN!mnqA!*~j&QVFb zN}E)Y_B}1?-TJ$IKHtyp_kDbSzuzCt<1u&cyk=f=Uo+2{xo6Itc{#g`P>_>r_gqd+ zuD#4F%e>OeMS=4|WMBTvsVrU)7%@9A>`%0v%qs>)%%3Lp_+_c18n-I@sDeSld_)vbG&+V{0@&+-P3tK+B+^HiKk0$((xNf(2o-gJjP+ zKm1SpPgzQ1=7rA={1cOtQ(3TR{w!Iw{(S$FrtIZ1VNu|mKT$c&|4Q=-S+w}SZvXfF z1Fh_>hW;yyoVxS;@TDQ)e~MrH=gPmzALcdO)%)M+9sf`Ie=p`=`PvP%vi_4xUFKC} z{(rX5pR)edMzZif?$0&te@EI$Wa0m8XL;GRKll8{{mHNR??}5*vhcq%`;+&N|Bw6c 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zIeWynXT!vRN|*SfELv@9$MI3d1R#8>T{v|=<4{@oqTRQf|? z1_X&fdD>^ivGz*1?q&itx%p5;$39udKO`J7(Z=Zwsu*^4C@xsy0ugz}Xgx6=N4Bk{ z2kXWOR{4n-d)gAWMT~^mlOO;6b0eKMFNPljrKrwgR6`_vu+*c>;41b{p38%)9^m!~ z&*;GWgCag&ghqWsY1Um3H*GY>5X(Lsd-0yIZ_)w0xFi>jN^HNmQ5&G#w^GQTsDg{8 z)xlV;VD>b-iaHvScR&9CbbIj~^4q7-iDHS1^E4Uii^^$3fEkyo%?Gd5ol&!JAMIPc z4F~k}#G?{BuW@AxT5URrHQB1X)=mlS&z9r&VQr{vXiFJa8(Gio5C+Mdsj0gky?^IY z@}GfK9%(5sPvAvXz_iKjA{EuY4a}xcG8HZzr`r~PP7kJ$F z6t#4D%F2C;;EmA@iJ>)+V-og5#j85;Wq2;+1-=os`@Ex1$D3uL)xKhEz6CFKjpaE8 z3t@nY)X!d=L9)GJ6o7`}Yx5CwR!5KYe0x!xTPUC0(8Lyxhojva8SPWs{P)^O_i2&g zC%BJ|OuTt;I6RcUr#J6)Ir7;l>>E%9;hpwFLcK4-VtuO3Yb2w7JJ9NmqCD-~aNb&Q z1G`q6Ky*$Syq-Evh=1NJf9~^HJom~N6n-c`wx1b?+4Y4 Date: Fri, 29 Apr 2022 08:40:28 +0200 Subject: [PATCH 22/37] In GIST, increase test tolerance to 1.1E-4 * Some numbers are stored with 1E-4 precision, and they are sometimes different in the last digit. --- test/Test_GIST/RunTest.sh | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 259a786a2d..b64e1a8e50 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -6,7 +6,7 @@ CleanFiles gist.in gist.out gist-*.dx ww_Eij.dat Eww_ij.dat \ Gist1-*.dx Gist1-*.dat Gist2-*.dx Gist2-*.dat \ Gist3-*.dx Gist3-*.dat Gist4-*.dx Gist4-*.dat \ Gist5-*.dx Gist5-*.dat Gist6-*.dx Gist6-*.dat \ - Gist7-*.dx Gist7-*.dat + Gist7-*.dx Gist7-*.dat Gist-dummy*.dat gaussian_entropy*.txt INPUT="-i gist.in" TESTNAME='GIST tests' Requires netcdf notparallel @@ -16,8 +16,8 @@ CheckFor notcuda # doeij test with much smaller grid to save memory if [ $? -eq 0 ]; then # Default test tolerance - TEST_TOLERANCE='0.0001' - PME_TOLERANCE='0.0001' + TEST_TOLERANCE='0.00011' + PME_TOLERANCE='0.00011' cat > gist.in < Date: Mon, 2 May 2022 15:58:15 +0200 Subject: [PATCH 23/37] Split GIST energy into solvent molecules, not yet correct! * The Eww energy does not currently add up to the same value as before when ions are present --- src/Action_GIST.cpp | 198 ++++++++++++++++++++--------- src/Action_GIST.h | 22 ++-- src/GIST_PME.cpp | 182 +++++++++++++------------- src/GIST_PME.h | 12 +- src/cuda_kernels/GistCudaCalc.cu | 2 +- src/cuda_kernels/GistCudaSetup.cu | 62 ++++----- src/cuda_kernels/GistCudaSetup.cuh | 8 +- test/Test_GIST/RunTest.sh | 4 +- 8 files changed, 293 insertions(+), 197 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 61903a6e7c..66daac9693 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -28,6 +28,7 @@ // Crashes with zero solvent molecules // TO-DO: check for linear solvent molecules +// TO-DO: simplify the InteractionTypes in GIST_PME const double Action_GIST::maxD_ = DBL_MAX; #define GIST_TINY 1e-10 @@ -40,10 +41,10 @@ std::vector split_string(std::string s, const std::string& delimite } size_t pos = 0; while ((pos = s.find(delimiter)) != std::string::npos) { - ret.emplace_back(s.substr(0, pos)); + ret.push_back(s.substr(0, pos)); s.erase(0, pos + delimiter.length()); } - ret.emplace_back(s); + ret.push_back(s); return ret; } @@ -60,8 +61,8 @@ Action_GIST::Action_GIST() : paramsLJ_c_(NULL), max_c_(NULL), min_c_(NULL), - result_w_c_(NULL), - result_s_c_(NULL), + result_eww_c_(NULL), + result_esw_c_(NULL), result_O_c_(NULL), result_N_c_(NULL), #endif @@ -353,7 +354,6 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb voxel_xyz_.resize( MAX_GRID_PT_ ); // [] = X Y Z voxel_Q_.resize( MAX_GRID_PT_ ); // [] = W4 X4 Y4 Z4 - numthreads_ = 1; # ifdef _OPENMP # pragma omp parallel { @@ -363,16 +363,16 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb # endif if (!skipE_) { - E_UV_VDW_.resize( numthreads_ ); - E_UV_Elec_.resize( numthreads_ ); - E_VV_VDW_.resize( numthreads_ ); - E_VV_Elec_.resize( numthreads_ ); + // E_UV_VDW_.resize( numthreads_ ); + // E_UV_Elec_.resize( numthreads_ ); + // E_VV_VDW_.resize( numthreads_ ); + // E_VV_Elec_.resize( numthreads_ ); neighborPerThread_.resize( numthreads_ ); for (int thread = 0; thread != numthreads_; thread++) { - E_UV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); - E_UV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); - E_VV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); - E_VV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); + // E_UV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); + // E_UV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); + // E_VV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); + // E_VV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); neighborPerThread_[thread].assign( MAX_GRID_PT_, 0 ); } if (usePme_) { @@ -514,6 +514,10 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { this->solvent_ = new bool[this->numberAtoms_]; #endif + if (!skipE_) { + E_UV_.resize( numthreads_ ); + E_VV_.resize( numthreads_ ); + } // Initialize PME if (usePme_) { # ifdef LIBPME @@ -616,13 +620,15 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { this->lJParamsA_.push_back( (float) nb.NBarray().at(i).A() ); this->lJParamsB_.push_back( (float) nb.NBarray().at(i).B() ); } + this->E_UV_f_.resize(setup.Top().Natom()); + this->E_VV_f_.resize(setup.Top().Natom()); try { allocateCuda(((void**)&this->NBindex_c_), this->NBIndex_.size() * sizeof(int)); allocateCuda((void**)&this->max_c_, 3 * sizeof(float)); allocateCuda((void**)&this->min_c_, 3 * sizeof(float)); - allocateCuda((void**)&this->result_w_c_, this->numberAtoms_ * sizeof(float)); - allocateCuda((void**)&this->result_s_c_, this->numberAtoms_ * sizeof(float)); + allocateCuda((void**)&this->result_eww_c_, this->numberAtoms_ * sizeof(float)); + allocateCuda((void**)&this->result_esw_c_, this->numberAtoms_ * sizeof(float)); allocateCuda((void**)&this->result_O_c_, this->numberAtoms_ * 4 * sizeof(int)); allocateCuda((void**)&this->result_N_c_, this->numberAtoms_ * sizeof(int)); } catch (CudaException &e) { @@ -780,6 +786,8 @@ bool Action_GIST::createMoleculeDatasets() for (unsigned int i = 0; i != solventNames_.size(); ++i) { std::string mol = solventNames_[i]; molDensitySets_.push_back(AddDatasetAndFile("g_mol_" + mol, prefix_ + "-g-mol-" + mol + ext_, DataSet::GRID_FLT)); + molEswSets_.push_back(AddDatasetAndFile("Esw_mol_" + mol, prefix_ + "-Esw-mol-" + mol + ext_, DataSet::GRID_FLT)); + molEwwSets_.push_back(AddDatasetAndFile("Eww_mol_" + mol, prefix_ + "-Eww-mol-" + mol + ext_, DataSet::GRID_FLT)); if (!molDensitySets_.back()) { all_successful = false; } @@ -886,7 +894,8 @@ void Action_GIST::NonbondEnergy_pme(Frame const& frameIn) double* U_E_pme_grid = &U_E_pme_[0]; gistPme_.CalcNonbondEnergy_GIST(frameIn, atom_voxel_, atomIsSolute_, atomIsSolventO_, - E_UV_VDW_, E_UV_Elec_, E_VV_VDW_, E_VV_Elec_, + // E_UV_VDW_, E_UV_Elec_, E_VV_VDW_, E_VV_Elec_, + E_UV_, E_VV_, neighborPerThread_); // system_potential_energy_ += ene_pme_all + ene_vdw_all; @@ -900,7 +909,8 @@ void Action_GIST::NonbondEnergy_pme(Frame const& frameIn) int a_voxel = atom_voxel_[a]; // index of the voxel double nonbond_energy = gistPme_.E_of_atom(a); pme_sum += nonbond_energy; - E_pme_grid[a_voxel] += nonbond_energy; + E_pme_grid[a_voxel] += nonbond_energy; + //atomEsw_[a_voxel] += } // Solute energy on the GIST grid @@ -991,10 +1001,10 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // mprintf("DEBUG: NSolventAtoms= %zu NwatAtomsOnGrid= %u\n", O_idxs_.size()*nMolAtoms_, N_ON_GRID_); - double* E_UV_VDW = &(E_UV_VDW_[0][0]); - double* E_UV_Elec = &(E_UV_Elec_[0][0]); - double* E_VV_VDW = &(E_VV_VDW_[0][0]); - double* E_VV_Elec = &(E_VV_Elec_[0][0]); + double* E_UV = &(E_UV_[0][0]); + // double* E_UV_Elec = &(E_UV_Elec_[0][0]); + double* E_VV = &(E_VV_[0][0]); + // double* E_VV_Elec = &(E_VV_Elec_[0][0]); float* Neighbor = &(neighborPerThread_[0][0]); double Evdw, Eelec; int aidx; @@ -1005,13 +1015,13 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) Iarray* eij_v1 = 0; Iarray* eij_v2 = 0; Farray* eij_en = 0; -# pragma omp parallel private(aidx, mythread, E_UV_VDW, E_UV_Elec, E_VV_VDW, E_VV_Elec, Neighbor, Evdw, Eelec, eij_v1, eij_v2, eij_en) +# pragma omp parallel private(aidx, mythread, E_UV, E_VV, Neighbor, Evdw, Eelec, eij_v1, eij_v2, eij_en) { mythread = omp_get_thread_num(); - E_UV_VDW = &(E_UV_VDW_[mythread][0]); - E_UV_Elec = &(E_UV_Elec_[mythread][0]); - E_VV_VDW = &(E_VV_VDW_[mythread][0]); - E_VV_Elec = &(E_VV_Elec_[mythread][0]); + E_UV = &(E_UV_[mythread][0]); + // E_UV_Elec = &(E_UV_Elec_[mythread][0]); + E_VV = &(E_VV_[mythread][0]); + // E_VV_Elec = &(E_VV_Elec_[mythread][0]); Neighbor = (&neighborPerThread_[mythread][0]); if (doEij_) { eij_v1 = &(EIJ_V1_[mythread]); @@ -1083,8 +1093,8 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) //gist_nonbond_UV_.Start(); // Calculate energy Ecalc( rij2, qA1, topIn[ a2 ].Charge(), topIn.GetLJparam(a1, a2), Evdw, Eelec ); - E_UV_VDW[a2_voxel] += Evdw; - E_UV_Elec[a2_voxel] += Eelec; + E_UV[a2] += (Evdw + Eelec); + // E_UV_Elec[a2_voxel] += Eelec; //gist_nonbond_UV_.Stop(); } else { // Off-grid/on-grid solvent to on-grid solvent energy @@ -1117,16 +1127,16 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // Calculate energy Ecalc( rij2, qA1, topIn[ a2 ].Charge(), topIn.GetLJparam(a1, a2), Evdw, Eelec ); //mprintf("DEBUG1: v1= %i v2= %i EVV %i %i Vdw= %f Elec= %f\n", a2_voxel, a1_voxel, a2, a1, Evdw, Eelec); - E_VV_VDW[a2_voxel] += Evdw; - E_VV_Elec[a2_voxel] += Eelec; + E_VV[a2] += (Evdw + Eelec); + // E_VV_Elec[a2_voxel] += Eelec; // Store water neighbor using only O-O distance bool is_O_O = (a1IsO && atomIsSolventO_[a2]); if (is_O_O && rij2 < NeighborCut2_) Neighbor[a2_voxel] += 1.0; // If water atom1 was also on the grid update its energy as well. if ( a1_voxel != OFF_GRID_ ) { - E_VV_VDW[a1_voxel] += Evdw; - E_VV_Elec[a1_voxel] += Eelec; + E_VV[a1] += (Evdw + Eelec); + // E_VV_Elec[a1_voxel] += Eelec; if (is_O_O && rij2 < NeighborCut2_) Neighbor[a1_voxel] += 1.0; if (doEij_) { @@ -1224,6 +1234,19 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { OnGrid_XYZ_.clear(); atom_voxel_.assign( frm.Frm().Natom(), OFF_GRID_ ); + if (!skipE_) { + for (int thread = 0; thread != numthreads_; thread++) { + E_UV_[thread].assign( frm.Frm().Natom(), 0 ); + E_VV_[thread].assign( frm.Frm().Natom(), 0 ); + } +# ifdef CUDA + if (!usePme_) { + E_UV_f_.assign( frm.Frm().Natom(), 0 ); + E_VV_f_.assign( frm.Frm().Natom(), 0 ); + } +# endif + } + // 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()); @@ -1486,6 +1509,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { NonbondEnergy(frm.Frm(), *CurrentParm_); # endif } + CollectEnergies(); } gist_nonbond_.Stop(); @@ -1519,17 +1543,47 @@ int Action_GIST::calcVoxelIndex(double x, double y, double z) { return OFF_GRID_; } -// Action_GIST::SumEVV() void Action_GIST::SumEVV() { - for (unsigned int thread = 0; thread < E_VV_VDW_.size(); thread++) { + for (int thread = 0; thread < numthreads_; thread++) { for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { - Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); - Eww_->UpdateVoxel(gr_pt, (E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]) * 0.5); + //Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); + //Eww_->UpdateVoxel(gr_pt, (E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]) * 0.5); neighbor_->UpdateVoxel(gr_pt, neighborPerThread_[thread][gr_pt]); } } } +void Action_GIST::CollectEnergies() +{ + unsigned int n_atoms = E_VV_[0].size(); + for (int thread = 0; thread < numthreads_; ++thread) { + for (unsigned int i = 0; i < n_atoms; ++i) { + int gr_pt = atom_voxel_[i]; + if (gr_pt != OFF_GRID_) { + Esw_->UpdateVoxel(gr_pt, E_UV_[thread][i]); + Eww_->UpdateVoxel(gr_pt, E_VV_[thread][i] / 2); + } + } + for (Topology::mol_iterator mol = CurrentParm_->MolStart(); + mol != CurrentParm_->MolEnd(); ++mol) + { + int mol_start = mol->MolUnit().Front(); + if (!atomIsSolute_[mol_start]) { + int solvtype = solventType_[mol_start]; + if (solvtype != UNKNOWN_MOLECULE_) { + for (int atom = mol_start; atom != mol->MolUnit().Back(); ++atom) { + int gr_pt = atom_voxel_[atom]; + if (gr_pt != OFF_GRID_) { + molEswSets_[solvtype]->UpdateVoxel(gr_pt, E_UV_[thread][atom]); + molEwwSets_[solvtype]->UpdateVoxel(gr_pt, E_VV_[thread][atom] / 2); + } + } + } + } + } + } +} + Action_GIST::Farray Action_GIST::DataSetAsArray(const DataSet_3D& ds) const { Farray ret(ds.Size()); @@ -1546,8 +1600,8 @@ void Action_GIST::ScaleDataSet(DataSet_3D& ds, double factor) const } } -template -std::vector Action_GIST::NormalizeDataSet(const DataSet_3D& ds, const Action_GIST::Iarray& norm) const +template +std::vector Action_GIST::NormalizeDataSet(const DataSet_3D& ds, const ARR& norm) const { std::vector ret(ds.Size()); for (size_t i = 0; i < ds.Size(); ++i) { @@ -1791,11 +1845,12 @@ void Action_GIST::Print() { voxel_Q_.clear(); voxel_Q_.shrink_to_fit(); // Sum values from other threads if necessary - #ifdef CUDA + if (!skipE_) { SumEVV(); } + /*#ifdef CUDA if (usePme_) { SumEVV(); } #else SumEVV(); - #endif + #endif*/ // Remove solute-solvent energy in voxels without solvent (i.e., at the solute) for (size_t i = 0; i < Esw_->Size(); ++i) { @@ -1804,9 +1859,6 @@ void Action_GIST::Print() { } } - for (unsigned int i = 0; i != solventNames_.size(); ++i) { - ScaleDataSet(*molDensitySets_[i], 1.0 / (Vvox * BULK_DENS_ * NFRAME_)); - } // Compute average voxel energy. Allocate these sets even if skipping energy // to be consistent with previous output. @@ -1825,9 +1877,27 @@ void Action_GIST::Print() { mprintf("\tCalculating average voxel energies:\n"); } Farray Eww_norm = NormalizeDataSet(*Eww_, N_solvent_); - Farray Eww_dens = WeightDataSet(*Eww_, 1.0 / (NFRAME_ * Vvox)); + Farray Eww_dens = DensityWeightDataSet(*Eww_); Farray Esw_norm = NormalizeDataSet(*Esw_, N_solvent_); Farray Esw_dens = DensityWeightDataSet(*Esw_); + std::vector solv_Esw_norm(0); + std::vector solv_Esw_dens(0); + std::vector solv_Eww_norm(0); + std::vector solv_Eww_dens(0); + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + DataSet_3D* solv_Esw = molEswSets_[i]; + DataSet_3D* solv_Eww = molEwwSets_[i]; + solv_Eww_norm.push_back(NormalizeDataSet(*solv_Eww, *molDensitySets_[i])); + solv_Eww_dens.push_back(DensityWeightDataSet(*solv_Eww)); + solv_Esw_norm.push_back(NormalizeDataSet(*solv_Esw, *molDensitySets_[i])); + solv_Esw_dens.push_back(DensityWeightDataSet(*solv_Esw)); + CopyArrayToDataSet(solv_Eww_dens.back(), *solv_Eww); + CopyArrayToDataSet(solv_Esw_dens.back(), *solv_Esw); + } + // Do this AFTER normalizing the Eww and Esw sets. + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + ScaleDataSet(*molDensitySets_[i], 1.0 / (Vvox * BULK_DENS_ * NFRAME_)); + } if (!skipE_) { infofile_->Printf("Total water-solute energy of the grid: Esw = %9.5f kcal/mol\n", SumDataSet(*Esw_) / NFRAME_); infofile_->Printf("Total unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", @@ -1896,6 +1966,12 @@ void Action_GIST::Print() { " Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol)"); if (usePme_) datafile_->Printf(" PME-dens(kcal/mol/A^3) PME-norm(kcal/mol)"); + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + datafile_->Printf( (std::string(" Esw_mol_") + solventNames_[i] + "-dens(kcal/mol/A^3)").c_str() ); + datafile_->Printf( (std::string(" Esw_mol_") + solventNames_[i] + "-norm(kcal/mol)").c_str() ); + datafile_->Printf( (std::string(" Eww_mol_") + solventNames_[i] + "-dens(kcal/mol/A^3)").c_str() ); + datafile_->Printf( (std::string(" Eww_mol_") + solventNames_[i] + "-norm(kcal/mol)").c_str() ); + } datafile_->Printf(" Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3)" " Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm\n"); // Loop over voxels @@ -1919,6 +1995,10 @@ void Action_GIST::Print() { if (usePme_) { printer << PME_dens[gr_pt] << PME_norm[gr_pt]; } + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + printer << solv_Esw_dens[i][gr_pt] << solv_Esw_norm[i][gr_pt] + << solv_Eww_dens[i][gr_pt] << solv_Eww_norm[i][gr_pt]; + } printer << dipolex_dens[gr_pt] << dipoley_dens[gr_pt] << dipolez_dens[gr_pt] << (*dipole_)[gr_pt] << neighbor_dens[gr_pt] << neighbor_norm[gr_pt] << order_norm[gr_pt]; printer.newline(); @@ -1976,8 +2056,8 @@ void Action_GIST::Print() { #ifdef CUDA void Action_GIST::NonbondCuda(ActionFrame frm) { // Simply to get the information for the energetic calculations - std::vector eww_result(this->numberAtoms_); - std::vector esw_result(this->numberAtoms_); + //std::vector eww_result(this->numberAtoms_); + //std::vector esw_result(this->numberAtoms_); std::vector > order_indices; float *recip = NULL; @@ -2017,11 +2097,14 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { std::vector result_n = std::vector(this->numberAtoms_); // Call the GPU Wrapper, which subsequently calls the kernel, after setup operations. // Must create arrays from the vectors, does that by getting the address of the first element of the vector. - std::vector > e_result = doActionCudaEnergy(frm.Frm().xAddress(), this->NBindex_c_, this->numberAtomTypes_, this->paramsLJ_c_, this->molecule_c_, boxinfo, recip, ucell, this->numberAtoms_, this->min_c_, - this->max_c_, this->headAtomType_,this->NeighborCut2_, &(result_o[0]), &(result_n[0]), this->result_w_c_, - this->result_s_c_, this->result_O_c_, this->result_N_c_, this->doOrder_); - eww_result = e_result.at(0); - esw_result = e_result.at(1); + doActionCudaEnergy(frm.Frm().xAddress(), this->NBindex_c_, this->numberAtomTypes_, this->paramsLJ_c_, this->molecule_c_, boxinfo, recip, ucell, this->numberAtoms_, this->min_c_, + this->max_c_, this->headAtomType_,this->NeighborCut2_, &(E_UV_f_[0]), &(E_VV_f_[0]), &(result_o[0]), &(result_n[0]), this->result_eww_c_, + this->result_esw_c_, this->result_O_c_, this->result_N_c_, this->doOrder_); + + for (unsigned int i = 0; i < this->numberAtoms_; ++i) { + E_VV_[0][i] = E_VV_f_[i]; + E_UV_[0][i] = E_UV_f_[i]; + } if (this->doOrder_) { int counter = 0; @@ -2043,10 +2126,6 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { int voxel = atom_voxel_[headAtomIndex]; if (voxel != OFF_GRID_) { neighbor_->UpdateVoxel(voxel, result_n.at(headAtomIndex)); - for (unsigned int IDX = 0; IDX != nMolAtoms_; IDX++) { - Esw_->UpdateVoxel(voxel, esw_result.at(headAtomIndex + IDX)); - Eww_->UpdateVoxel(voxel, eww_result.at(headAtomIndex + IDX)); - } // Order calculation if (this->doOrder_) { double sum = 0; @@ -2082,7 +2161,6 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { order_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } } - } } @@ -2095,8 +2173,8 @@ void Action_GIST::freeGPUMemory(void) { freeCuda(this->paramsLJ_c_); freeCuda(this->max_c_); freeCuda(this->min_c_); - freeCuda(this->result_w_c_); - freeCuda(this->result_s_c_); + freeCuda(this->result_eww_c_); + freeCuda(this->result_esw_c_); freeCuda(this->result_O_c_); freeCuda(this->result_N_c_); this->NBindex_c_ = NULL; @@ -2104,8 +2182,8 @@ void Action_GIST::freeGPUMemory(void) { this->paramsLJ_c_ = NULL; this->max_c_ = NULL; this->min_c_ = NULL; - this->result_w_c_= NULL; - this->result_s_c_= NULL; + this->result_eww_c_= NULL; + this->result_esw_c_= NULL; this->result_O_c_ = NULL; this->result_N_c_ = NULL; } diff --git a/src/Action_GIST.h b/src/Action_GIST.h index ff8901927a..f0cbf7ed76 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -89,6 +89,7 @@ class Action_GIST : public Action { void NonbondEnergy(Frame const&, Topology const&); void Order(Frame const&); void SumEVV(); + void CollectEnergies(); void CalcAvgVoxelEnergy_PME(double, DataSet_3D&, DataSet_3D&, Farray&) const; void CalcAvgVoxelEnergy(double, DataSet_3D&, DataSet_3D&, Farray&, Farray&, DataSet_3D&, DataSet_3D&, Farray&); @@ -116,8 +117,8 @@ class Action_GIST : public Action { template void CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const; - template - std::vector NormalizeDataSet(const DataSet_3D& ds, const Iarray& norm) const; + template + std::vector NormalizeDataSet(const DataSet_3D& ds, const ARR& norm) const; template std::vector WeightDataSet(const DataSet_3D& ds, double factor) const; @@ -148,11 +149,14 @@ class Action_GIST : public Action { void *paramsLJ_c_; float *max_c_; float *min_c_; - float *result_w_c_; - float *result_s_c_; + float *result_eww_c_; + float *result_esw_c_; int *result_O_c_; int *result_N_c_; + std::vector E_UV_f_; + std::vector E_VV_f_; + // CUDA only functions void freeGPUMemory(void); void copyToGPU(void); @@ -206,6 +210,8 @@ class Action_GIST : public Action { SolventInfo solventInfo_; std::vector atomDensitySets_; std::vector molDensitySets_; + std::vector molEswSets_; + std::vector molEwwSets_; std::vector solventNames_; std::vector solventType_; @@ -242,10 +248,10 @@ class Action_GIST : public Action { Xarray voxel_Q_; ///< w4, x4, y4, z4 for all waters in each voxel.* Darray OnGrid_XYZ_; ///< XYZ coordinates for on-grid waters.* - std::vector E_UV_VDW_; ///< Solute-solvent van der Waals energy for each voxel.* - std::vector E_UV_Elec_; ///< Solute-solvent electrostatic energy for each voxel.* - std::vector E_VV_VDW_; ///< Solvent-solvent van der Waals energy for each voxel.* - std::vector E_VV_Elec_; ///< Solvent-solvent electrostatic energy for each voxel.* + std::vector E_UV_; ///< Solute-solvent van der Waals energy for each atom.* + // std::vector E_UV_Elec_; ///< Solute-solvent electrostatic energy for each atom.* + std::vector E_VV_; ///< Solvent-solvent van der Waals energy for each atom.* + // std::vector E_VV_Elec_; ///< Solvent-solvent electrostatic energy for each atom.* // PME energy terms Darray E_pme_; ///< Total nonbond interaction energy(VDW + electrostatic) calculated by PME for water TODO grid? Darray U_E_pme_; ///< Total nonbond interaction energy(VDW + Elec) calculated by PME for solute TODO grid? diff --git a/src/GIST_PME.cpp b/src/GIST_PME.cpp index d20ab80726..0129fe0c44 100644 --- a/src/GIST_PME.cpp +++ b/src/GIST_PME.cpp @@ -74,10 +74,12 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, std::vector const& atom_voxel, std::vector const& atomIsSolute, std::vector const& atomIsSolventO, - std::vector& E_UV_VDW_in, - std::vector& E_UV_Elec_in, - std::vector& E_VV_VDW_in, - std::vector& E_VV_Elec_in, + // std::vector& E_UV_VDW_in, + // std::vector& E_UV_Elec_in, + // std::vector& E_VV_VDW_in, + // std::vector& E_VV_Elec_in, + std::vector& E_UV_in, + std::vector& E_VV_in, std::vector& Neighbor_in) { t_total_.Start(); @@ -91,7 +93,8 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, double volume = frameIn.BoxCrd().CellVolume(); std::fill(E_elec_self_.begin(), E_elec_self_.end(), 0); // decomposed E_elec_self for GIST - double e_self = Self_GIST( volume, E_elec_self_, atom_voxel, atomIsSolute, E_VV_Elec_in[0] ); + // double e_self = Self_GIST( volume, E_elec_self_, atom_voxel, atomIsSolute, E_VV_Elec_in[0] ); + double e_self = Self_GIST( volume, E_elec_self_, atom_voxel, atomIsSolute, E_VV_in[0] ); // Create pairlist int retVal = pairList_.CreatePairList(frameIn, frameIn.BoxCrd().UnitCell(), frameIn.BoxCrd().FracCell(), allAtoms_); @@ -115,12 +118,14 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, e_potentialD_.setConstant(0.0); double e_recip = Recip_ParticleMesh_GIST( frameIn.BoxCrd(), atom_voxel, atomIsSolute, - E_UV_Elec_in[0], E_VV_Elec_in[0] ); + // E_UV_Elec_in[0], E_VV_Elec_in[0] ); + E_UV_in[0], E_VV_in[0] ); // vdw potential for each atom // TODO branch - double e_vdw_lr_correction; + // e_vdw_lr_correction was previously set but unused. + // double e_vdw_lr_correction; double e_vdw6self, e_vdw6recip; if (lw_coeff_ > 0.0) { std::fill(E_vdw_self_.begin(), E_vdw_self_.end(), 0); @@ -143,18 +148,20 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, mprintf("DEBUG: gistpme e_vdw6self = %16.8f\n", e_vdw6self); mprintf("DEBUG: gistpme Evdwrecip = %16.8f\n", e_vdw6recip); } - e_vdw_lr_correction = 0.0; + // e_vdw_lr_correction = 0.0; } else { e_vdw6self = 0.0; e_vdw6recip = 0.0; std::fill(E_vdw_lr_cor_.begin(), E_vdw_lr_cor_.end(), 0); - e_vdw_lr_correction = Vdw_Correction_GIST( volume, atom_voxel, atomIsSolute, E_UV_VDW_in[0], E_VV_VDW_in[0] ); + // e_vdw_lr_correction = Vdw_Correction_GIST( volume, atomIsSolute, E_UV_in[0], E_VV_in[0] ); + Vdw_Correction_GIST( volume, atomIsSolute, E_UV_in[0], E_VV_in[0] ); //mprintf("e_vdw_lr_correction: %f \n", e_vdw_lr_correction); } double e_vdw = 0.0; double e_direct = Direct_GIST( pairList_, e_vdw, atom_voxel, atomIsSolute, atomIsSolventO, - E_UV_VDW_in, E_UV_Elec_in, E_VV_VDW_in, E_VV_Elec_in, + // E_UV_VDW_in, E_UV_Elec_in, E_VV_VDW_in, E_VV_Elec_in, + E_UV_in, E_VV_in, Neighbor_in); //mprintf("e_elec_self: %f , e_elec_direct: %f, e_vdw6direct: %f \n", e_self, e_direct, e_vdw); @@ -169,27 +176,30 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, # ifdef DEBUG_GIST_PME // DEBUG mprintf("DEBUG: gistpme voxel energies:\n"); - mprintf("\t%20s %20s %20s %20s\n", "E_UV_VDW", "E_UV_Elec", "E_VV_VDW", "E_VV_Elec"); - double sum_uv_vdw = 0; - double sum_uv_elec = 0; - double sum_vv_vdw = 0; - double sum_vv_elec = 0; - for (unsigned int vidx = 0; vidx != E_UV_VDW_in[0].size(); vidx++) + mprintf("\t%20s %20s\n", "E_UV", "E_VV"); + double sum_uv = 0; + // double sum_uv_elec = 0; + double sum_vv = 0; + // double sum_vv_elec = 0; + // for (unsigned int vidx = 0; vidx != E_UV_VDW_in[0].size(); vidx++) + for (unsigned int vidx = 0; vidx != E_UV_in[0].size(); vidx++) { - mprintf("\t%20.10g %20.10g %20.10g %20.10g\n", - E_UV_VDW_in[0][vidx], E_UV_Elec_in[0][vidx], E_VV_VDW_in[0][vidx], E_VV_Elec_in[0][vidx]); - sum_uv_vdw += E_UV_VDW_in[0][vidx]; - sum_uv_elec += E_UV_Elec_in[0][vidx]; - sum_vv_vdw += E_VV_VDW_in[0][vidx]; - sum_vv_elec += E_VV_Elec_in[0][vidx]; + //mprintf("\t%20.10g %20.10g %20.10g %20.10g\n", + // E_UV_VDW_in[0][vidx], E_UV_Elec_in[0][vidx], E_VV_VDW_in[0][vidx], E_VV_Elec_in[0][vidx]); + mprintf("\t%20.10g %20.10g\n", + E_UV_in[0][vidx], E_VV_in[0][vidx]); + // sum_uv += E_UV_VDW_in[0][vidx]; + sum_uv_elec += E_UV_in[0][vidx]; + // sum_vv += E_VV_VDW_in[0][vidx]; + sum_vv_elec += E_VV_in[0][vidx]; } - sum_uv_vdw /= 2.0; - sum_uv_elec /= 2.0; - sum_vv_vdw /= 2.0; - sum_vv_elec /= 2.0; - mprintf("DEBUG: Sums: UV_V= %20.10g UV_E= %20.10g VV_V= %20.10g VV_E= %20.10g Total= %20.10g\n", - sum_uv_vdw, sum_uv_elec, sum_vv_vdw, sum_vv_elec, - sum_uv_vdw + sum_uv_elec + sum_vv_vdw + sum_vv_elec); + sum_uv /= 2.0; + // sum_uv_elec /= 2.0; + sum_vv /= 2.0; + // sum_vv_elec /= 2.0; + mprintf("DEBUG: Sums: UV= %20.10g VV= %20.10g Total= %20.10g\n", + sum_uv, sum_vv, + sum_uv + sum_vv + sum_vv); # endif // DEBUG @@ -236,7 +246,7 @@ double GIST_PME::Self_GIST(double volume, Darray& atom_self, // NOTE: Multiply by 2 since other terms (direct/recip) are the 'full' // terms (i.e. not divided between atoms) and the Action_GIST::CalcAvgVoxelEnergy() // function will divide the voxels by a factor of 2. - e_vv_elec[atom_voxel[i]] += (atom_self[i] * 2); + e_vv_elec[i] += (atom_self[i] * 2); # ifdef DEBUG_GIST_PME mprintf("DEBUG: gistpme vv self at %u eself= %20.10g\n", i,atom_self[i] ); # endif @@ -356,7 +366,7 @@ double GIST_PME::Recip_ParticleMesh_GIST(Box const& boxIn, # ifdef DEBUG_GIST_PME mprintf("DEBUG: gistpme uv recip at %i erecip= %20.10g\n", onGridAt[i], Charge_[onGridAt[i]] * ongrid_potentialD(i, 0)); # endif - e_uv_elec[atom_voxel[onGridAt[i]]] += Charge_[onGridAt[i]] * ongrid_potentialD(i, 0); + e_uv_elec[onGridAt[i]] += Charge_[onGridAt[i]] * ongrid_potentialD(i, 0); } // VV recip. // NOTE: If we do not zero the potential matrix, it will be summed into @@ -366,7 +376,7 @@ double GIST_PME::Recip_ParticleMesh_GIST(Box const& boxIn, # ifdef DEBUG_GIST_PME mprintf("DEBUG: gistpme vv recip at %i erecip= %20.10g\n", onGridAt[i], Charge_[onGridAt[i]] * ongrid_potentialD(i, 0)); # endif - e_vv_elec[atom_voxel[onGridAt[i]]] += Charge_[onGridAt[i]] * ongrid_potentialD(i, 0); + e_vv_elec[onGridAt[i]] += Charge_[onGridAt[i]] * ongrid_potentialD(i, 0); } t_recip_.Stop(); @@ -402,7 +412,7 @@ double GIST_PME::LJ_Recip_ParticleMesh_GIST(Box const& boxIn, MatType& potential /** Calculate full VDW long range correction from volume. */ double GIST_PME::Vdw_Correction_GIST(double volume, - std::vector const& atom_voxel, + // std::vector const& atom_voxel, std::vector const& atomIsSolute, Darray& e_uv_vdw, Darray& e_vv_vdw) { @@ -435,23 +445,23 @@ double GIST_PME::Vdw_Correction_GIST(double volume, E_vdw_lr_cor_[i]= -prefac * term ; //mprintf("atom e_vdw_lr_cor: %f \n", -prefac* atom_vdw_recip_terms_[i]); - int at_voxel = atom_voxel[i]; - if (at_voxel > -1) { + // int at_voxel = atom_voxel[i]; + // if (at_voxel > -1) { // NOTE: Multiply by 2 since other terms (direct/recip) are the 'full' // terms (i.e. not divided between atoms) and the Action_GIST::CalcAvgVoxelEnergy() // function will divide the voxels by a factor of 2. if (atomIsSolute[i]) { - e_uv_vdw[at_voxel] += (E_vdw_lr_cor_[i]*2); + e_uv_vdw[i] += (E_vdw_lr_cor_[i]*2); # ifdef DEBUG_GIST_PME mprintf("DEBUG: gistpme uv vdwLR at %u elr= %20.10g\n", i, E_vdw_lr_cor_[i]); # endif } else { - e_vv_vdw[at_voxel] += (E_vdw_lr_cor_[i]*2); + e_vv_vdw[i] += (E_vdw_lr_cor_[i]*2); # ifdef DEBUG_GIST_PME mprintf("DEBUG: gistpme vv vdwLR at %u elr= %20.10g\n", i, E_vdw_lr_cor_[i]); # endif } - } + // } } if (debug_ > 0) mprintf("DEBUG: gistpme Vdw correction %20.10f\n", e_vdwr); @@ -463,10 +473,10 @@ double GIST_PME::Direct_GIST(PairList const& PL, double& evdw_out, std::vector const& atom_voxel, std::vector const& atomIsSolute, std::vector const& atomIsSolventO, - std::vector& E_UV_VDW_in, - std::vector& E_UV_Elec_in, - std::vector& E_VV_VDW_in, - std::vector& E_VV_Elec_in, + std::vector& E_UV_in, + // std::vector& E_UV_Elec_in, + std::vector& E_VV_in, + // std::vector& E_VV_Elec_in, std::vector& Neighbor_in) { @@ -474,8 +484,8 @@ double GIST_PME::Direct_GIST(PairList const& PL, double& evdw_out, return Direct_VDW_LJPME_GIST(PL, evdw_out); else return Direct_VDW_LongRangeCorrection_GIST(PL, evdw_out, atom_voxel, atomIsSolute, atomIsSolventO, - E_UV_VDW_in, E_UV_Elec_in, - E_VV_VDW_in, E_VV_Elec_in, + E_UV_in,// E_UV_Elec_in, + E_VV_in,// E_VV_Elec_in, Neighbor_in); } @@ -562,9 +572,9 @@ void GIST_PME::Ekernel_NB(double& Eelec, double& Evdw, double q0, double q1, int idx0, int idx1, double* e_elec_direct, double* e_vdw_direct, - InteractionType interactionType, int voxel0, int voxel1, - double* e_uv_vdw, double* e_uv_elec, - double* e_vv_vdw, double* e_vv_elec) + InteractionType interactionType,// int voxel0, int voxel1, + double* e_uv,// double* e_uv_elec, + double* e_vv)//, double* e_vv_elec) //const Cannot be const because of the timer { double rij = sqrt( rij2 ); @@ -590,16 +600,16 @@ void GIST_PME::Ekernel_NB(double& Eelec, double& Evdw, mprintf("DEBUG: gistpme direct itype='%s' e_elec= %20.10f\n", InteractionTypeStr_[interactionType], e_elec); # endif if (interactionType == SOLUTE0_ONGRID1) - e_uv_elec[voxel1] += e_elec; + e_uv[idx1] += e_elec; else if (interactionType == SOLVENT0_ONGRID1) - e_vv_elec[voxel1] += e_elec; + e_vv[idx1] += e_elec; else if (interactionType == SOLUTE1_ONGRID0) - e_uv_elec[voxel0] += e_elec; + e_uv[idx0] += e_elec; else if (interactionType == SOLVENT1_ONGRID0) - e_vv_elec[voxel0] += e_elec; + e_vv[idx0] += e_elec; else if (interactionType == BOTH_ONGRID) { - e_vv_elec[voxel0] += e_elec; - e_vv_elec[voxel1] += e_elec; + e_vv[idx0] += e_elec; + e_vv[idx1] += e_elec; } int nbindex = NB().GetLJindex(TypeIdx(idx0), @@ -624,16 +634,16 @@ void GIST_PME::Ekernel_NB(double& Eelec, double& Evdw, mprintf("DEBUG: gistpme direct itype='%s' e_vdw_term= %20.10f\n", InteractionTypeStr_[interactionType], e_vdw_term); # endif if (interactionType == SOLUTE0_ONGRID1) - e_uv_vdw[voxel1] += e_vdw_term; + e_uv[idx1] += e_vdw_term; else if (interactionType == SOLVENT0_ONGRID1) - e_vv_vdw[voxel1] += e_vdw_term; + e_vv[idx1] += e_vdw_term; else if (interactionType == SOLUTE1_ONGRID0) - e_uv_vdw[voxel0] += e_vdw_term; + e_uv[idx0] += e_vdw_term; else if (interactionType == SOLVENT1_ONGRID0) - e_vv_vdw[voxel0] += e_vdw_term; + e_vv[idx0] += e_vdw_term; else if (interactionType == BOTH_ONGRID) { - e_vv_vdw[voxel0] += e_vdw_term; - e_vv_vdw[voxel1] += e_vdw_term; + e_vv[idx0] += e_vdw_term; + e_vv[idx1] += e_vdw_term; } //mprintf("PVDW %8i%8i%20.6f%20.6f\n", ta0+1, ta1+1, e_vdw, r2); @@ -655,7 +665,7 @@ void GIST_PME::Ekernel_Adjust(double& e_adjust, double q0, double q1, int idx0, int idx1, double* e_elec_direct, - InteractionType interactionType, int voxel0, int voxel1, + InteractionType interactionType,// int voxel0, int voxel1, double* e_uv_elec, double* e_vv_elec) { @@ -671,16 +681,16 @@ void GIST_PME::Ekernel_Adjust(double& e_adjust, mprintf("DEBUG: gistpme adjust itype='%s' adjust= %20.10f\n", InteractionTypeStr_[interactionType], adjust); # endif if (interactionType == SOLUTE0_ONGRID1) - e_uv_elec[voxel1] += adjust; + e_uv_elec[idx1] += adjust; else if (interactionType == SOLVENT0_ONGRID1) - e_vv_elec[voxel1] += adjust; + e_vv_elec[idx1] += adjust; else if (interactionType == SOLUTE1_ONGRID0) - e_uv_elec[voxel0] += adjust; + e_uv_elec[idx0] += adjust; else if (interactionType == SOLVENT1_ONGRID0) - e_vv_elec[voxel0] += adjust; + e_vv_elec[idx0] += adjust; else if (interactionType == BOTH_ONGRID) { - e_vv_elec[voxel0] += adjust; - e_vv_elec[voxel1] += adjust; + e_vv_elec[idx0] += adjust; + e_vv_elec[idx1] += adjust; } # ifdef CPPTRAJ_EKERNEL_LJPME @@ -710,10 +720,10 @@ double GIST_PME::Direct_VDW_LongRangeCorrection_GIST(PairList const& PL, double& std::vector const& atom_voxel, std::vector const& atomIsSolute, std::vector const& atomIsSolventO, - std::vector& E_UV_VDW_in, - std::vector& E_UV_Elec_in, - std::vector& E_VV_VDW_in, - std::vector& E_VV_Elec_in, + std::vector& E_UV_in, + // std::vector& E_UV_Elec_in, + std::vector& E_VV_in, + // std::vector& E_VV_Elec_in, std::vector& Neighbor_in) { // e_vdw_direct only count the interaction water molecule involved( sw, ww) @@ -733,25 +743,25 @@ double GIST_PME::Direct_VDW_LongRangeCorrection_GIST(PairList const& PL, double& # endif double* e_vdw_direct = &(E_vdw_direct_[0][0]); double* e_elec_direct = &(E_elec_direct_[0][0]); - double* e_uv_vdw = &(E_UV_VDW_in[0][0]); - double* e_uv_elec = &(E_UV_Elec_in[0][0]); - double* e_vv_vdw = &(E_VV_VDW_in[0][0]); - double* e_vv_elec = &(E_VV_Elec_in[0][0]); + double* e_uv = &(E_UV_in[0][0]); + // double* e_uv_elec = &(E_UV_Elec_in[0][0]); + double* e_vv = &(E_VV_in[0][0]); + // double* e_vv_elec = &(E_VV_Elec_in[0][0]); float* neighbor = &(Neighbor_in[0][0]); // Pair list loop # ifdef _OPENMP int mythread; -# pragma omp parallel private(cidx, mythread, e_vdw_direct, e_elec_direct, e_uv_vdw, e_uv_elec, e_vv_vdw, e_vv_elec, neighbor) reduction(+: Eelec, Evdw, e_adjust) +# pragma omp parallel private(cidx, mythread, e_vdw_direct, e_elec_direct, e_uv, e_vv, neighbor) reduction(+: Eelec, Evdw, e_adjust) { mythread = omp_get_thread_num(); std::fill(E_vdw_direct_[mythread].begin(), E_vdw_direct_[mythread].end(), 0); std::fill(E_elec_direct_[mythread].begin(), E_elec_direct_[mythread].end(), 0); e_vdw_direct = &(E_vdw_direct_[mythread][0]); e_elec_direct = &(E_elec_direct_[mythread][0]); - e_uv_vdw = &(E_UV_VDW_in[mythread][0]); - e_uv_elec = &(E_UV_Elec_in[mythread][0]); - e_vv_vdw = &(E_VV_VDW_in[mythread][0]); - e_vv_elec = &(E_VV_Elec_in[mythread][0]); + e_uv = &(E_UV_in[mythread][0]); + // e_uv_elec = &(E_UV_Elec_in[mythread][0]); + e_vv = &(E_VV_in[mythread][0]); + // e_vv_elec = &(E_VV_Elec_in[mythread][0]); neighbor = &(Neighbor_in[mythread][0]); # pragma omp for # endif @@ -802,12 +812,13 @@ double GIST_PME::Direct_VDW_LongRangeCorrection_GIST(PairList const& PL, double& { if ( rij2 < cut2_ ) { Ekernel_NB(Eelec, Evdw, rij2, q0, q1, it0->Idx(), it1->Idx(), e_elec_direct, e_vdw_direct, - interactionType, it0_voxel, it1_voxel, - e_uv_vdw, e_uv_elec, e_vv_vdw, e_vv_elec); + interactionType,// it0_voxel, it1_voxel, + // e_uv_vdw, e_uv_elec, e_vv_vdw, e_vv_elec); + e_uv, e_vv); } } else { Ekernel_Adjust(e_adjust, rij2, q0, q1, it0->Idx(), it1->Idx(), e_elec_direct, - interactionType, it0_voxel, it1_voxel, e_uv_elec, e_vv_elec); + interactionType, e_uv, e_vv); } if (it0_solventO && it1_solventO) { neighborCalc(neighbor, rij2, NeighborCut2_, it0_voxel, it1_voxel); @@ -848,12 +859,13 @@ double GIST_PME::Direct_VDW_LongRangeCorrection_GIST(PairList const& PL, double& //mprintf("\t\t\tdist= %f\n", sqrt(rij2)); if ( rij2 < cut2_ ) { Ekernel_NB(Eelec, Evdw, rij2, q0, q1, it0->Idx(), it1->Idx(), e_elec_direct, e_vdw_direct, - interactionType, it0_voxel, it1_voxel, - e_uv_vdw, e_uv_elec, e_vv_vdw, e_vv_elec); + interactionType,// it0_voxel, it1_voxel, + // e_uv_vdw, e_uv_elec, e_vv_vdw, e_vv_elec); + e_uv, e_vv); } } else { Ekernel_Adjust(e_adjust, rij2, q0, q1, it0->Idx(), it1->Idx(), e_elec_direct, - interactionType, it0_voxel, it1_voxel, e_uv_elec, e_vv_elec); + interactionType, e_uv, e_vv); } if (it0_solventO && it1_solventO) { neighborCalc(neighbor, rij2, NeighborCut2_, it0_voxel, it1_voxel); diff --git a/src/GIST_PME.h b/src/GIST_PME.h index 19762aac51..ca0baafe71 100644 --- a/src/GIST_PME.h +++ b/src/GIST_PME.h @@ -29,7 +29,7 @@ class GIST_PME : private Ewald_ParticleMesh { int CalcNonbondEnergy_GIST(Frame const&, std::vector const&, std::vector const&, std::vector const&, - std::vector&, std::vector&, + // std::vector&, std::vector&, std::vector&, std::vector&, std::vector&); /// \return Total energy of specified atom @@ -70,10 +70,10 @@ class GIST_PME : private Ewald_ParticleMesh { /// Nonbond energy kernel inline void Ekernel_NB(double&, double&, double, double, double, int, int, double*, double*, - InteractionType, int, int, double*, double*, double*, double*); + InteractionType, double*, double*); // Adjust energy kernel inline void Ekernel_Adjust(double&, double, double, double, int, int, double*, - InteractionType, int, int, double*, double*); + InteractionType, double*, double*); /// Electrostatic self energy, decomposed onto atoms. double Self_GIST(double, Darray&, std::vector const&, std::vector const&, Darray&); @@ -85,20 +85,20 @@ class GIST_PME : private Ewald_ParticleMesh { /// LJ reciprocal term, decomposed for every atom. double LJ_Recip_ParticleMesh_GIST(Box const&, MatType&); /// VDW long range correction for GIST - double Vdw_Correction_GIST(double, std::vector const&, std::vector const&, + double Vdw_Correction_GIST(double, std::vector const&, Darray&, Darray&); /// Calculate direct space energy for GIST, decomposed for every atom. double Direct_GIST(PairList const&, double&, std::vector const&, std::vector const&, std::vector const&, - std::vector&, std::vector&, + // std::vector&, std::vector&, std::vector&, std::vector&, std::vector&); /// Calcualte direct space energy with long range VDW correction for GIST, decomposed for every atom. double Direct_VDW_LongRangeCorrection_GIST(PairList const&, double&, std::vector const&, std::vector const&, std::vector const&, - std::vector&, std::vector&, + // std::vector&, std::vector&, std::vector&, std::vector&, std::vector&); /// Calculate direct space energy with LJ PME for GIST, decomposed for every atom. diff --git a/src/cuda_kernels/GistCudaCalc.cu b/src/cuda_kernels/GistCudaCalc.cu index e7e5c036a0..1bea06ac9b 100644 --- a/src/cuda_kernels/GistCudaCalc.cu +++ b/src/cuda_kernels/GistCudaCalc.cu @@ -438,7 +438,7 @@ void cudaCalcEnergySlow(Coordinates *coords, int *NBindex, int ntypes, ParamsLJ } } if (atom2.solvent) { - energy_ww += energy * 0.5f; + energy_ww += energy; } else { energy_sw += energy; } diff --git a/src/cuda_kernels/GistCudaSetup.cu b/src/cuda_kernels/GistCudaSetup.cu index 7a1f558b76..c13cb2820d 100644 --- a/src/cuda_kernels/GistCudaSetup.cu +++ b/src/cuda_kernels/GistCudaSetup.cu @@ -113,18 +113,18 @@ void freeCuda(void *array) { * This starts the cuda kernel, thus it is actually a quite long function. */ __host__ -std::vector > doActionCudaEnergy(const double *coords, int *NBindex_c, int ntypes, void *parameter, void *molecule_c, - int boxinfo, float *recip_o_box, float *ucell, int maxAtoms, float *min_c, float *max_c, int headAtomType, - float neighbourCut2, int *result_o, int *result_n, float *result_w_c, float *result_s_c, - int *result_O_c, int *result_N_c, bool doorder) { +void doActionCudaEnergy(const double *coords, int *NBindex_c, int ntypes, void *parameter, void *molecule_c, + int boxinfo, float *recip_o_box, float *ucell, int maxAtoms, float *min_c, float *max_c, int headAtomType, + float neighbourCut2, float *result_esw, float *result_eww, int *result_o, int *result_n, float *result_eww_c, float *result_esw_c, + int *result_O_c, int *result_N_c, bool doorder) { Coordinates *coords_c = NULL; float *recip_b_c = NULL; float *ucell_c = NULL; - float *result_A = (float *) calloc(maxAtoms, sizeof(float)); - float *result_s = (float *) calloc(maxAtoms, sizeof(float)); + // float *result_A = (float *) calloc(maxAtoms, sizeof(float)); + // float *result_s = (float *) calloc(maxAtoms, sizeof(float)); // TODO: Fix this, test is actually a quite bad name here! Coordinates *coord_array = (Coordinates *) calloc(maxAtoms, sizeof(Coordinates)); @@ -150,13 +150,13 @@ std::vector > doActionCudaEnergy(const double *coords, int *N } // vectors that will return the necessary information. - std::vector > result; - std::vector result_esw; - std::vector result_eww; + // std::vector > result; + // std::vector result_esw; + // std::vector result_eww; // Allocate space on the GPU if (cudaMalloc(&coords_c, maxAtoms * sizeof(Coordinates)) != cudaSuccess) { - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } @@ -164,17 +164,17 @@ std::vector > doActionCudaEnergy(const double *coords, int *N // Copy the data to the GPU if (cudaMemcpy(coords_c, coord_array, maxAtoms * sizeof(Coordinates), cudaMemcpyHostToDevice) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } - if (cudaMemcpy(result_w_c, result_A, maxAtoms * sizeof(float), cudaMemcpyHostToDevice) != cudaSuccess) { + if (cudaMemcpy(result_eww_c, result_eww, maxAtoms * sizeof(float), cudaMemcpyHostToDevice) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } - if (cudaMemcpy(result_s_c, result_s, maxAtoms * sizeof(float), cudaMemcpyHostToDevice) != cudaSuccess) { + if (cudaMemcpy(result_esw_c, result_esw, maxAtoms * sizeof(float), cudaMemcpyHostToDevice) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } @@ -182,7 +182,7 @@ std::vector > doActionCudaEnergy(const double *coords, int *N // (this is about 10% slower). if (doorder) { cudaCalcEnergySlow<<< (maxAtoms + SLOW_BLOCKSIZE) / SLOW_BLOCKSIZE, SLOW_BLOCKSIZE >>> (coords_c, NBindex_c, ntypes, lennardJonesParams, sender, - boxinf, ucellN, maxAtoms, result_w_c, result_s_c, min_c, max_c, + boxinf, ucellN, maxAtoms, result_eww_c, result_esw_c, min_c, max_c, headAtomType, neighbourCut2, result_O_c, result_N_c); } else { // Uses a 2D array, which is nice for memory access. @@ -190,7 +190,7 @@ std::vector > doActionCudaEnergy(const double *coords, int *N dim3 numBlocks((maxAtoms + threadsPerBlock.x) / threadsPerBlock.x, (maxAtoms + threadsPerBlock.y) / threadsPerBlock.y); // The actual call of the device function cudaCalcEnergy<<>> (coords_c, NBindex_c, ntypes, lennardJonesParams, sender, - boxinf, ucellN, maxAtoms, result_w_c, result_s_c, min_c, max_c, + boxinf, ucellN, maxAtoms, result_eww_c, result_esw_c, min_c, max_c, headAtomType, neighbourCut2, result_O_c, result_N_c); // Check if there was an error. cudaError_t cudaError = cudaGetLastError(); @@ -199,16 +199,16 @@ std::vector > doActionCudaEnergy(const double *coords, int *N } } // Return the results of the calculation to the main memory - if (cudaMemcpy(result_A, result_w_c, maxAtoms * sizeof(float), cudaMemcpyDeviceToHost) != cudaSuccess) { + if (cudaMemcpy(result_eww, result_eww_c, maxAtoms * sizeof(float), cudaMemcpyDeviceToHost) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } - if (cudaMemcpy(result_s, result_s_c, maxAtoms * sizeof(float), cudaMemcpyDeviceToHost) != cudaSuccess) { + if (cudaMemcpy(result_esw, result_esw_c, maxAtoms * sizeof(float), cudaMemcpyDeviceToHost) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } @@ -216,27 +216,27 @@ std::vector > doActionCudaEnergy(const double *coords, int *N if (cudaMemcpy(result_o, result_O_c, maxAtoms * 4 * sizeof(int), cudaMemcpyDeviceToHost) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } if (cudaMemcpy(result_n, result_N_c, maxAtoms * sizeof(int), cudaMemcpyDeviceToHost) != cudaSuccess) { cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); throw CudaException(); } - for (int i = 0; i < maxAtoms; ++i) { - result_eww.push_back(result_A[i]); - result_esw.push_back(result_s[i]); - } + // for (int i = 0; i < maxAtoms; ++i) { + // result_eww.push_back(result_A[i]); + // result_esw.push_back(result_s[i]); + // } - result.push_back(result_eww); - result.push_back(result_esw); + // result.push_back(result_eww); + // result.push_back(result_esw); // Free everything used in here. cudaFree(coords_c); cudaFree(recip_b_c); cudaFree(ucell_c); - free(result_A); free(result_s); free(coord_array); + free(coord_array); - return result; + return; // result; } diff --git a/src/cuda_kernels/GistCudaSetup.cuh b/src/cuda_kernels/GistCudaSetup.cuh index 7d75868965..0e976446f9 100644 --- a/src/cuda_kernels/GistCudaSetup.cuh +++ b/src/cuda_kernels/GistCudaSetup.cuh @@ -17,9 +17,9 @@ void allocateCuda(void **, int); void copyMemoryToDevice(void *, void *, int); void copyMemoryToDeviceStruct(float *, int *, bool *, int *, int, void **, float *, float *, int, void **); void freeCuda(void *); -std::vector > doActionCudaEnergy(const double *, int *, int , void *, void *, - int , float *, float *, int , float *, - float *, int, float, int *, int *, float *, float *, - int *, int *, bool); +void doActionCudaEnergy(const double *, int *, int , void *, void *, + int , float *, float *, int , float *, + float *, int, float, float *, float *, int *, int *, float *, float *, + int *, int *, bool); #endif diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index b64e1a8e50..0c4f049d1d 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -183,8 +183,8 @@ UNITNAME='GIST test, multivariate gaussian' sigma=0.05 pi=3.141592653589793 RT=0.59616 -expected_entropy=$( bc -l <<< "(3/2 * (1 + l(2*$pi)) + 1/2 * l($sigma^6)) * $RT" ) -expected_ssix=$( bc -l <<< "2*$expected_entropy" ) +expected_entropy=$( awk "BEGIN{print (3/2 * (1 + log(2*$pi)) + 1/2 * log($sigma^6)) * $RT}" ) +expected_ssix=$( awk "BEGIN{print 2*$expected_entropy}" ) cat > gist.in < Date: Tue, 3 May 2022 11:40:26 +0200 Subject: [PATCH 24/37] Fix double counting in GistCudaCalc.cu In the previous commit, the energy calculation was changed to fix the double counting after the energy calculation in all cases. Therefore, the CUDA kernel also needs to be updated. --- src/cuda_kernels/GistCudaCalc.cu | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cuda_kernels/GistCudaCalc.cu b/src/cuda_kernels/GistCudaCalc.cu index 1bea06ac9b..03d95d5b8c 100644 --- a/src/cuda_kernels/GistCudaCalc.cu +++ b/src/cuda_kernels/GistCudaCalc.cu @@ -346,7 +346,7 @@ void cudaCalcEnergy(Coordinates *coords, int *NBindex, int ntypes, ParamsLJ *par float energy = calcTotalEnergy(atom1.charge, atom2.charge, lj.A, lj.B, r_2); if (atom2.solvent) { - atomicAdd(&(result_ww[a1]), energy * 0.5f); + atomicAdd(&(result_ww[a1]), energy); } else { atomicAdd(&(result_sw[a1]), energy); } From eec435b7fdbd9b4b62f48a7534c038b1bf526a58 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 5 May 2022 18:34:39 +0200 Subject: [PATCH 25/37] Add GIST tests for salt-water mixture * add a topology and 10-frame trajectory of benzene in water. * Add tests with and without PME. The reference energies are computed using the energy command. Accuracy is currently +-0.6 kcal/mol using PME and +-4 using nearest image convention. * Fix a bug where GIST was crashing with the skipE and pme options. Now, just print 0 as energy in this case, as expected with skipE. --- src/Action_GIST.cpp | 6 +- test/Test_GIST/RunTest.sh | 40 +- test/Test_GIST/benzene-ions-10frames.nc | Bin 0 -> 186388 bytes test/Test_GIST/benzene-ions.parm7 | 3194 +++++++++++++++++++++++ 4 files changed, 3238 insertions(+), 2 deletions(-) create mode 100644 test/Test_GIST/benzene-ions-10frames.nc create mode 100644 test/Test_GIST/benzene-ions.parm7 diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 66daac9693..89335ec5dd 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1993,7 +1993,11 @@ void Action_GIST::Print() { printer << dTStrans_dens[gr_pt] << dTStrans_norm[gr_pt] << dTSorient_dens[gr_pt] << dTSorient_norm[gr_pt] << dTSsix_dens[gr_pt] << dTSsix_norm[gr_pt] << Esw_dens[gr_pt] << Esw_norm[gr_pt] << Eww_dens[gr_pt] << Eww_norm[gr_pt]; if (usePme_) { - printer << PME_dens[gr_pt] << PME_norm[gr_pt]; + if (skipE_) { + printer << 0.0 << 0.0; + } else { + printer << PME_dens[gr_pt] << PME_norm[gr_pt]; + } } for (unsigned int i = 0; i != solventNames_.size(); ++i) { printer << solv_Esw_dens[i][gr_pt] << solv_Esw_norm[i][gr_pt] diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 0c4f049d1d..c07ef5f104 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -6,7 +6,9 @@ CleanFiles gist.in gist.out gist-*.dx ww_Eij.dat Eww_ij.dat \ Gist1-*.dx Gist1-*.dat Gist2-*.dx Gist2-*.dat \ Gist3-*.dx Gist3-*.dat Gist4-*.dx Gist4-*.dat \ Gist5-*.dx Gist5-*.dat Gist6-*.dx Gist6-*.dat \ - Gist7-*.dx Gist7-*.dat Gist-dummy*.dat gaussian_entropy*.txt + Gist7-*.dx Gist7-*.dat Gist8-*.dx Gist8-*.dat \ + Gist-dummy*.dx Gist-dummy*.dat gaussian_entropy*.txt \ + benzene-ions-energy.txt benzene-ions-gist*.txt INPUT="-i gist.in" TESTNAME='GIST tests' Requires netcdf notparallel @@ -224,6 +226,42 @@ grep "t if all one vox" Gist-dummy2-Info.dat >> gaussian_entropy.txt DoTest gaussian_entropy_analytical.txt gaussian_entropy.txt -a 0.02 +UNITNAME='GIST test, energy with ions' +cat > gist.in < benzene-ions-energy.txt +Total water-solute energy of the grid: Esw = -17.216605 kcal/mol +Total unreferenced water-water energy of the grid: Eww = -5415.911647 kcal/mol +EOF +grep "energy of the grid" Gist8-Info.dat > benzene-ions-gist8.txt + +DoTest benzene-ions-energy.txt benzene-ions-gist8.txt -a 0.6 -r 0.001 + + +UNITNAME='GIST test, energy with ions, no PME' +cat > gist.in < benzene-ions-gist9.txt + +DoTest benzene-ions-energy.txt benzene-ions-gist9.txt -a 4 -r 0.01 + EndTest exit 0 diff --git a/test/Test_GIST/benzene-ions-10frames.nc b/test/Test_GIST/benzene-ions-10frames.nc new file mode 100644 index 0000000000000000000000000000000000000000..9bcb90a16412d73c693243a8a982e72e32f2a135 GIT binary patch literal 186388 zcmZ^~2UHbHw>64_3W%T}WSXF>Yij@Zl$+goOx+wExVR?&%`0GTX>Wh>G%Dc9dJldx@rrvBeEF0Ls~E{@i0^Z%y*UYlb6U-kVx7yQpP14|dz z{}lf>&twB-`IYjDf3t8+)o?uQVR`s(^{#)<|L^)|{Ll6OUCqDwxc^hhRJPm{cIR=k 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test/Test_GIST/Gist8-Esw-mol-NA.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist8-Esw-mol-WAT.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist8-Eww-mol-CL.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist8-Eww-mol-NA.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist8-Eww-mol-WAT.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist9-Esw-mol-CL.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist9-Esw-mol-NA.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist9-Esw-mol-WAT.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist9-Eww-mol-CL.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist9-Eww-mol-NA.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/Gist9-Eww-mol-WAT.dx.save | 81 ++++++++++++++++++++++++ test/Test_GIST/RunTest.sh | 16 ++++- 13 files changed, 986 insertions(+), 2 deletions(-) create mode 100644 test/Test_GIST/Gist8-Esw-mol-CL.dx.save create mode 100644 test/Test_GIST/Gist8-Esw-mol-NA.dx.save create mode 100644 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-0.308918 -0.110623 +-0.0907015 -0.245789 -0.253073 +-0.257617 -0.281221 -0.104898 +-0.112455 -0.315176 -0.256898 +-0.329354 -0.329175 -0.065047 +-0.0821298 -0.315197 -0.322688 +-0.294405 -0.248335 -0.0726109 +-0.0710377 -0.187743 -0.233127 +-0.214308 -0.187341 -0.0567519 +-0.0829645 -0.201985 -0.143819 +-0.224326 -0.197448 -0.0416072 +-0.068044 -0.297971 -0.338263 +-0.287499 -0.279765 -0.067877 +-0.107009 -0.364525 -0.283751 +-0.283846 -0.307695 -0.0985095 +-0.0878322 -0.339435 -0.274273 +-0.280969 -0.311727 -0.100331 +-0.0780751 -0.30961 -0.27265 +-0.342262 -0.22702 -0.101269 +-0.0544012 -0.187886 -0.230496 +-0.181247 -0.178268 -0.0512474 +-0.0467542 -0.167189 -0.227358 +-0.201705 -0.232045 -0.0605694 +-0.0773204 -0.326208 -0.308645 +-0.278454 -0.35374 -0.109036 +-0.110995 -0.322723 -0.312058 +-0.271762 -0.309416 -0.0811526 +-0.0509627 -0.322492 -0.380565 +-0.291353 -0.291918 -0.0868165 +-0.0836973 -0.28345 -0.337797 +-0.367377 -0.302412 -0.124806 +-0.0446946 -0.210979 -0.165414 +-0.230991 -0.129767 -0.081137 +-0.0322845 -0.129867 -0.123649 +-0.108488 -0.154543 -0.0187735 +-0.0640467 -0.148988 -0.229062 +-0.193881 -0.1795 -0.0606132 +-0.0739495 -0.212334 -0.219454 +-0.159543 -0.219164 -0.027735 +-0.0852965 -0.128322 -0.170634 +-0.205985 -0.177178 -0.042369 +-0.0502069 -0.232772 -0.176992 +-0.161433 -0.201636 -0.0491206 +-0.05033 -0.100758 -0.122872 +-0.135079 -0.123101 -0.038805 + +object "density [A^-3]" class field diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index c07ef5f104..a86402ab28 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -232,7 +232,7 @@ parm benzene-ions.parm7 trajin benzene-ions-10frames.nc autoimage origin gist pme refdens 3.3 gridcntr 0 0 0 solute ^1 \ - griddim 6 6 6 gridspacn 5.0 prefix Gist8 info Info.dat nocom solventmols WAT + griddim 6 6 6 gridspacn 5.0 prefix Gist8 info Info.dat nocom solventmols WAT,NA,CL go EOF RunCpptraj "$UNITNAME" @@ -245,6 +245,12 @@ EOF grep "energy of the grid" Gist8-Info.dat > benzene-ions-gist8.txt DoTest benzene-ions-energy.txt benzene-ions-gist8.txt -a 0.6 -r 0.001 +DoTest Gist8-Esw-mol-WAT.dx.save Gist8-Esw-mol-WAT.dx -a $TEST_TOLERANCE +DoTest Gist8-Eww-mol-WAT.dx.save Gist8-Eww-mol-WAT.dx -a $TEST_TOLERANCE +DoTest Gist8-Esw-mol-NA.dx.save Gist8-Esw-mol-NA.dx -a $TEST_TOLERANCE +DoTest Gist8-Eww-mol-NA.dx.save Gist8-Eww-mol-NA.dx -a $TEST_TOLERANCE +DoTest Gist8-Esw-mol-CL.dx.save Gist8-Esw-mol-CL.dx -a $TEST_TOLERANCE +DoTest Gist8-Eww-mol-CL.dx.save Gist8-Eww-mol-CL.dx -a $TEST_TOLERANCE UNITNAME='GIST test, energy with ions, no PME' @@ -253,7 +259,7 @@ parm benzene-ions.parm7 trajin benzene-ions-10frames.nc autoimage origin gist refdens 3.3 gridcntr 0 0 0 solute ^1 \ - griddim 6 6 6 gridspacn 5.0 prefix Gist9 info Info.dat nocom solventmols WAT + griddim 6 6 6 gridspacn 5.0 prefix Gist9 info Info.dat nocom solventmols WAT,NA,CL go EOF RunCpptraj "$UNITNAME" @@ -261,6 +267,12 @@ RunCpptraj "$UNITNAME" grep "energy of the grid" Gist9-Info.dat > benzene-ions-gist9.txt DoTest benzene-ions-energy.txt benzene-ions-gist9.txt -a 4 -r 0.01 +DoTest Gist9-Esw-mol-WAT.dx.save Gist9-Esw-mol-WAT.dx -a $TEST_TOLERANCE +DoTest Gist9-Eww-mol-WAT.dx.save Gist9-Eww-mol-WAT.dx -a $TEST_TOLERANCE +DoTest Gist9-Esw-mol-NA.dx.save Gist9-Esw-mol-NA.dx -a $TEST_TOLERANCE +DoTest Gist9-Eww-mol-NA.dx.save Gist9-Eww-mol-NA.dx -a $TEST_TOLERANCE +DoTest Gist9-Esw-mol-CL.dx.save Gist9-Esw-mol-CL.dx -a $TEST_TOLERANCE +DoTest Gist9-Eww-mol-CL.dx.save Gist9-Eww-mol-CL.dx -a $TEST_TOLERANCE EndTest From fa5ecf877393996cf9737557b173e733411293f4 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Fri, 6 May 2022 14:55:43 +0200 Subject: [PATCH 27/37] Check for libpme in GIST tests --- test/Test_GIST/RunTest.sh | 29 ++++++++++++++++------------- 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index a86402ab28..f8c6c92f74 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -226,8 +226,10 @@ grep "t if all one vox" Gist-dummy2-Info.dat >> gaussian_entropy.txt DoTest gaussian_entropy_analytical.txt gaussian_entropy.txt -a 0.02 -UNITNAME='GIST test, energy with ions' -cat > gist.in < gist.in < benzene-ions-energy.txt + # Energies produced using the energy command and PME. + cat << EOF > benzene-ions-energy.txt Total water-solute energy of the grid: Esw = -17.216605 kcal/mol Total unreferenced water-water energy of the grid: Eww = -5415.911647 kcal/mol EOF -grep "energy of the grid" Gist8-Info.dat > benzene-ions-gist8.txt + grep "energy of the grid" Gist8-Info.dat > benzene-ions-gist8.txt -DoTest benzene-ions-energy.txt benzene-ions-gist8.txt -a 0.6 -r 0.001 -DoTest Gist8-Esw-mol-WAT.dx.save Gist8-Esw-mol-WAT.dx -a $TEST_TOLERANCE -DoTest Gist8-Eww-mol-WAT.dx.save Gist8-Eww-mol-WAT.dx -a $TEST_TOLERANCE -DoTest Gist8-Esw-mol-NA.dx.save Gist8-Esw-mol-NA.dx -a $TEST_TOLERANCE -DoTest Gist8-Eww-mol-NA.dx.save Gist8-Eww-mol-NA.dx -a $TEST_TOLERANCE -DoTest Gist8-Esw-mol-CL.dx.save Gist8-Esw-mol-CL.dx -a $TEST_TOLERANCE -DoTest Gist8-Eww-mol-CL.dx.save Gist8-Eww-mol-CL.dx -a $TEST_TOLERANCE + DoTest benzene-ions-energy.txt benzene-ions-gist8.txt -a 0.6 -r 0.001 + DoTest Gist8-Esw-mol-WAT.dx.save Gist8-Esw-mol-WAT.dx -a $TEST_TOLERANCE + DoTest Gist8-Eww-mol-WAT.dx.save Gist8-Eww-mol-WAT.dx -a $TEST_TOLERANCE + DoTest Gist8-Esw-mol-NA.dx.save Gist8-Esw-mol-NA.dx -a $TEST_TOLERANCE + DoTest Gist8-Eww-mol-NA.dx.save Gist8-Eww-mol-NA.dx -a $TEST_TOLERANCE + DoTest Gist8-Esw-mol-CL.dx.save Gist8-Esw-mol-CL.dx -a $TEST_TOLERANCE + DoTest Gist8-Eww-mol-CL.dx.save Gist8-Eww-mol-CL.dx -a $TEST_TOLERANCE +fi UNITNAME='GIST test, energy with ions, no PME' From a2f42ef36a315b0ea9d68b2ee7ce41f6d5c2d0cd Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Fri, 6 May 2022 15:39:32 +0200 Subject: [PATCH 28/37] Add test tolerance to the Test_GIST_Order tests --- test/Test_GIST_Order/RunTest.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/test/Test_GIST_Order/RunTest.sh b/test/Test_GIST_Order/RunTest.sh index 71a6a22c71..feadc1e296 100755 --- a/test/Test_GIST_Order/RunTest.sh +++ b/test/Test_GIST_Order/RunTest.sh @@ -17,7 +17,7 @@ gist nopme doorder gridcntr 0.5 0.5 0.5 griddim 1 1 1 gridspacn 1.0 out gistout. EOF RunCpptraj "$UNITNAME" DoTest gist-order-norm.dx.save gist-order-norm.dx -DoTest gistout.dat.save gistout.dat +DoTest gistout.dat.save gistout.dat -a 0.000011 UNITNAME='TIP4P water cluster test' cat > gist.in < gist.in < Date: Fri, 6 May 2022 17:13:57 +0200 Subject: [PATCH 29/37] Fix GIST test runner. --- test/Test_GIST/RunTest.sh | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index f8c6c92f74..63f7f9ced5 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -226,9 +226,14 @@ grep "t if all one vox" Gist-dummy2-Info.dat >> gaussian_entropy.txt DoTest gaussian_entropy_analytical.txt gaussian_entropy.txt -a 0.02 +UNITNAME='GIST test, energy with ions' +# Energies produced using the energy command and PME. +cat << EOF > benzene-ions-energy.txt +Total water-solute energy of the grid: Esw = -17.216605 kcal/mol +Total unreferenced water-water energy of the grid: Eww = -5415.911647 kcal/mol +EOF CheckFor libpme if [ $? -eq 0 ] ; then - UNITNAME='GIST test, energy with ions' cat > gist.in < benzene-ions-energy.txt -Total water-solute energy of the grid: Esw = -17.216605 kcal/mol -Total unreferenced water-water energy of the grid: Eww = -5415.911647 kcal/mol -EOF grep "energy of the grid" Gist8-Info.dat > benzene-ions-gist8.txt DoTest benzene-ions-energy.txt benzene-ions-gist8.txt -a 0.6 -r 0.001 From ffce3069fdbba3db2539b057259a17543e4db305 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Wed, 1 Jun 2022 10:09:54 +0200 Subject: [PATCH 30/37] In GIST, streamline neighbor calculation with energy --- src/Action_GIST.cpp | 146 ++++++++++---------------------------- src/Action_GIST.h | 16 ++--- src/GIST_PME.cpp | 26 +++---- test/Test_GIST/RunTest.sh | 4 +- 4 files changed, 54 insertions(+), 138 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 89335ec5dd..5b91165e84 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -363,27 +363,9 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb # endif if (!skipE_) { - // E_UV_VDW_.resize( numthreads_ ); - // E_UV_Elec_.resize( numthreads_ ); - // E_VV_VDW_.resize( numthreads_ ); - // E_VV_Elec_.resize( numthreads_ ); - neighborPerThread_.resize( numthreads_ ); - for (int thread = 0; thread != numthreads_; thread++) { - // E_UV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); - // E_UV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); - // E_VV_VDW_[thread].assign( MAX_GRID_PT_, 0 ); - // E_VV_Elec_[thread].assign( MAX_GRID_PT_, 0 ); - neighborPerThread_[thread].assign( MAX_GRID_PT_, 0 ); - } if (usePme_) { E_pme_.assign( MAX_GRID_PT_, 0 ); U_E_pme_.assign( MAX_GRID_PT_, 0 ); - //E_pme_.resize( numthreads_); - //U_E_pme_.resize(numthreads_); - //for (int thread = 0; thread != numthreads_; thread++) { - // E_pme_[thread].assign( MAX_GRID_PT_,0); - // U_E_pme_[thread].assign( MAX_GRID_PT_,0); - //} } # ifdef _OPENMP if (doEij_) { @@ -517,6 +499,7 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { if (!skipE_) { E_UV_.resize( numthreads_ ); E_VV_.resize( numthreads_ ); + neighborPerThread_.resize( numthreads_ ); } // Initialize PME if (usePme_) { @@ -898,45 +881,21 @@ void Action_GIST::NonbondEnergy_pme(Frame const& frameIn) E_UV_, E_VV_, neighborPerThread_); -// system_potential_energy_ += ene_pme_all + ene_vdw_all; - - // Water energy on the GIST grid - double pme_sum = 0.0; - for (unsigned int gidx=0; gidx < N_ON_GRID_; gidx++ ) { int a = OnGrid_idxs_[gidx]; // index of the atom of on-grid solvent; int a_voxel = atom_voxel_[a]; // index of the voxel double nonbond_energy = gistPme_.E_of_atom(a); - pme_sum += nonbond_energy; E_pme_grid[a_voxel] += nonbond_energy; - //atomEsw_[a_voxel] += } - // Solute energy on the GIST grid - double solute_on_grid_sum = 0.0; // To sum up the potential energy on solute atoms that on the grid - for (unsigned int uidx=0; uidx < U_onGrid_idxs_.size(); uidx++ ) { int u = U_onGrid_idxs_[uidx]; // index of the solute atom on the grid int u_voxel = atom_voxel_[u]; double u_nonbond_energy = gistPme_.E_of_atom(u); - solute_on_grid_sum += u_nonbond_energy; U_E_pme_grid[u_voxel] += u_nonbond_energy; } - -/* - // Total solute energy - double solute_sum = 0.0; - - for (unsigned int uidx=0; uidx < U_idxs_.size(); uidx++) - { - int u = U_idxs_[uidx]; - double u_nonbond_energy = gistPme_.E_of_atom(u); - solute_sum += u_nonbond_energy; - solute_potential_energy_ += u_nonbond_energy; // used to calculated the ensemble energy for all solute, will print out in terminal - } -*/ //mprintf("The total potential energy on water atoms: %f \n", pme_sum); # else /*LIBPME */ mprinterr("Error: Compiled without LIBPME\n"); @@ -1132,13 +1091,13 @@ void Action_GIST::NonbondEnergy(Frame const& frameIn, Topology const& topIn) // Store water neighbor using only O-O distance bool is_O_O = (a1IsO && atomIsSolventO_[a2]); if (is_O_O && rij2 < NeighborCut2_) - Neighbor[a2_voxel] += 1.0; + Neighbor[a2] += 1.0; // If water atom1 was also on the grid update its energy as well. if ( a1_voxel != OFF_GRID_ ) { E_VV[a1] += (Evdw + Eelec); // E_VV_Elec[a1_voxel] += Eelec; if (is_O_O && rij2 < NeighborCut2_) - Neighbor[a1_voxel] += 1.0; + Neighbor[a1] += 1.0; if (doEij_) { if (a1_voxel != a2_voxel) { # ifdef _OPENMP @@ -1238,6 +1197,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { for (int thread = 0; thread != numthreads_; thread++) { E_UV_[thread].assign( frm.Frm().Natom(), 0 ); E_VV_[thread].assign( frm.Frm().Natom(), 0 ); + neighborPerThread_[thread].assign( frm.Frm().Natom(), 0 ); } # ifdef CUDA if (!usePme_) { @@ -1543,15 +1503,6 @@ int Action_GIST::calcVoxelIndex(double x, double y, double z) { return OFF_GRID_; } -void Action_GIST::SumEVV() { - for (int thread = 0; thread < numthreads_; thread++) { - for (unsigned int gr_pt = 0; gr_pt != MAX_GRID_PT_; gr_pt++) { - //Esw_->UpdateVoxel(gr_pt, E_UV_VDW_[thread][gr_pt] + E_UV_Elec_[thread][gr_pt]); - //Eww_->UpdateVoxel(gr_pt, (E_VV_VDW_[thread][gr_pt] + E_VV_Elec_[thread][gr_pt]) * 0.5); - neighbor_->UpdateVoxel(gr_pt, neighborPerThread_[thread][gr_pt]); - } - } -} void Action_GIST::CollectEnergies() { @@ -1562,6 +1513,9 @@ void Action_GIST::CollectEnergies() if (gr_pt != OFF_GRID_) { Esw_->UpdateVoxel(gr_pt, E_UV_[thread][i]); Eww_->UpdateVoxel(gr_pt, E_VV_[thread][i] / 2); + if (isMainSolvent(i)) { + neighbor_->UpdateVoxel(gr_pt, neighborPerThread_[thread][i]); + } } } for (Topology::mol_iterator mol = CurrentParm_->MolStart(); @@ -1844,13 +1798,6 @@ void Action_GIST::Print() { voxel_xyz_.shrink_to_fit(); voxel_Q_.clear(); voxel_Q_.shrink_to_fit(); - // Sum values from other threads if necessary - if (!skipE_) { SumEVV(); } - /*#ifdef CUDA - if (usePme_) { SumEVV(); } - #else - SumEVV(); - #endif*/ // Remove solute-solvent energy in voxels without solvent (i.e., at the solute) for (size_t i = 0; i < Esw_->Size(); ++i) { @@ -2059,11 +2006,6 @@ void Action_GIST::Print() { #ifdef CUDA void Action_GIST::NonbondCuda(ActionFrame frm) { - // Simply to get the information for the energetic calculations - //std::vector eww_result(this->numberAtoms_); - //std::vector esw_result(this->numberAtoms_); - std::vector > order_indices; - float *recip = NULL; float *ucell = NULL; int boxinfo; @@ -2108,62 +2050,48 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { for (unsigned int i = 0; i < this->numberAtoms_; ++i) { E_VV_[0][i] = E_VV_f_[i]; E_UV_[0][i] = E_UV_f_[i]; - } - - if (this->doOrder_) { - int counter = 0; - for (unsigned int i = 0; i < (4 * this->numberAtoms_); i += 4) { - ++counter; - std::vector temp; - for (unsigned int j = 0; j < 4; ++j) { - temp.push_back(result_o.at(i + j)); - } - order_indices.push_back(temp); - } + neighborPerThread_[0][i] = result_n[i]; } delete[] recip; // Free memory delete[] ucell; // Free memory + if (!doOrder_) { + return; + } + for (unsigned int sidx = 0; sidx < NSOLVENT_; sidx++) { int headAtomIndex = O_idxs_[sidx]; int voxel = atom_voxel_[headAtomIndex]; if (voxel != OFF_GRID_) { - neighbor_->UpdateVoxel(voxel, result_n.at(headAtomIndex)); - // Order calculation - if (this->doOrder_) { - double sum = 0; - Vec3 cent( frm.Frm().xAddress() + (headAtomIndex) * 3 ); - std::vector vectors; - 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())); - vec = Vec3(frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(1) * 3)); - 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, 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, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell())); - } - break; - default: - vectors.push_back( Vec3( frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(0) * 3) ) - cent ); - vectors.push_back( Vec3( frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(1) * 3) ) - cent ); - vectors.push_back( Vec3( frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(2) * 3) ) - cent ); - vectors.push_back( Vec3( frm.Frm().xAddress() + (order_indices.at(headAtomIndex).at(3) * 3) ) - cent ); - } - - for (int i = 0; i < 3; ++i) { - for (int j = i + 1; j < 4; ++j) { - double cosThet = (vectors.at(i) * vectors.at(j)) / sqrt(vectors.at(i).Magnitude2() * vectors.at(j).Magnitude2()); - sum += (cosThet + 1.0/3) * (cosThet + 1.0/3); + double sum = 0; + Vec3 cent( frm.Frm().XYZ(headAtomIndex) ); + Vec3 vectors[4]; + int* neighbors = &result_o.at(4*headAtomIndex); + switch(imageOpt_.ImagingType()) { + case ImageOption::NONORTHO: + case ImageOption::ORTHO: + { + vectors[0] = MinImagedVec(Vec3(frm.Frm().XYZ(neighbors[0])), cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + vectors[1] = MinImagedVec(Vec3(frm.Frm().XYZ(neighbors[1])), cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + vectors[2] = MinImagedVec(Vec3(frm.Frm().XYZ(neighbors[2])), cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); + vectors[3] = MinImagedVec(Vec3(frm.Frm().XYZ(neighbors[3])), cent, frm.Frm().BoxCrd().UnitCell(), frm.Frm().BoxCrd().FracCell()); } + break; + default: + vectors[0] = Vec3( frm.Frm().XYZ(neighbors[0]) ) - cent; + vectors[1] = Vec3( frm.Frm().XYZ(neighbors[1]) ) - cent; + vectors[2] = Vec3( frm.Frm().XYZ(neighbors[2]) ) - cent; + vectors[3] = Vec3( frm.Frm().XYZ(neighbors[3]) ) - cent; + } + + for (int i = 0; i < 3; ++i) { + for (int j = i + 1; j < 4; ++j) { + double cosThet = (vectors[i] * vectors[j]) / sqrt(vectors[i].Magnitude2() * vectors[j].Magnitude2()); + sum += (cosThet + 1.0/3) * (cosThet + 1.0/3); } - order_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } + order_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } } } diff --git a/src/Action_GIST.h b/src/Action_GIST.h index f0cbf7ed76..c4df0fda9d 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -88,7 +88,7 @@ class Action_GIST : public Action { void NonbondEnergy_pme(Frame const&); void NonbondEnergy(Frame const&, Topology const&); void Order(Frame const&); - void SumEVV(); + // void SumEVV(); void CollectEnergies(); void CalcAvgVoxelEnergy_PME(double, DataSet_3D&, DataSet_3D&, Farray&) const; void CalcAvgVoxelEnergy(double, DataSet_3D&, DataSet_3D&, Farray&, Farray&, @@ -110,8 +110,6 @@ class Action_GIST : public Action { void ScaleDataSet(DataSet_3D& ds, double factor) const; void ScaleFarray(Farray& ds, double factor) const; Vec3 calcMolCenter(const ActionFrame& frm, int begin, int end) const; - /* void BinMoleculeAndAtoms(const ActionFrame& frm, int mol_start, int mol_end); */ - /* bool closeToGrid(const Vec3& xyz) const; */ bool isMainSolvent(int atom) const; template @@ -196,7 +194,7 @@ class Action_GIST : public Action { DataSet_3D* dTStrans_; ///< Solvent translation entropy DataSet_3D* dTSorient_; ///< Solvent orentational entropy DataSet_3D* dTSsix_; - DataSet_3D* neighbor_; + DataSet_3D* neighbor_; ///< Number of neighbors within 3.5 Angstrom* DataSet_3D* dipole_; // pol // GIST double grid datasets DataSet_3D* order_; // qtet @@ -221,10 +219,10 @@ class Action_GIST : public Action { // GIST matrix datasets DataSet_MatrixFlt* ww_Eij_; ///< Water-water interaction energy matrix.* - std::string soluteMask_; + std::string soluteMask_; ///< Solute mask supplied by the user using [solute] //Iarray mol_nums_; ///< Absolute molecule number of each solvent molecule.+ //TODO needed? - Iarray O_idxs_; ///< Oxygen atom indices for each solvent molecule.+ - Iarray OnGrid_idxs_; ///< Indices for each water atom on the grid.* + Iarray O_idxs_; ///< First atom indices for each solvent molecule (where atomIsSolute is true).+ + Iarray OnGrid_idxs_; ///< Indices for each non-solute atom where the molecule is on the grid.* Iarray atom_voxel_; ///< Absolute grid voxel for each atom (OFF_GRID_ if atom not on grid).* std::vector atomIsSolute_; ///< True if atom is solute.+ std::vector atomIsSolventO_; ///< True if atom is sovent O. Used to choose atoms for neighbor calc.+ @@ -249,9 +247,7 @@ class Action_GIST : public Action { Darray OnGrid_XYZ_; ///< XYZ coordinates for on-grid waters.* std::vector E_UV_; ///< Solute-solvent van der Waals energy for each atom.* - // std::vector E_UV_Elec_; ///< Solute-solvent electrostatic energy for each atom.* std::vector E_VV_; ///< Solvent-solvent van der Waals energy for each atom.* - // std::vector E_VV_Elec_; ///< Solvent-solvent electrostatic energy for each atom.* // PME energy terms Darray E_pme_; ///< Total nonbond interaction energy(VDW + electrostatic) calculated by PME for water TODO grid? Darray U_E_pme_; ///< Total nonbond interaction energy(VDW + Elec) calculated by PME for solute TODO grid? @@ -300,6 +296,6 @@ class Action_GIST : public Action { bool skipS_; ///< If true does not calculate entropy bool exactNnVolume_; ///< If true use the exact volume equation for the NN entropy bool useCom_; ///< If true use the COM as the molecular center; If false, use the first atom according to rigidAtomIndices. - bool setupSuccessful_; + bool setupSuccessful_; ///< Used to skip Print() if setup failed. }; #endif diff --git a/src/GIST_PME.cpp b/src/GIST_PME.cpp index 0129fe0c44..5e336c81ec 100644 --- a/src/GIST_PME.cpp +++ b/src/GIST_PME.cpp @@ -178,9 +178,7 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, mprintf("DEBUG: gistpme voxel energies:\n"); mprintf("\t%20s %20s\n", "E_UV", "E_VV"); double sum_uv = 0; - // double sum_uv_elec = 0; double sum_vv = 0; - // double sum_vv_elec = 0; // for (unsigned int vidx = 0; vidx != E_UV_VDW_in[0].size(); vidx++) for (unsigned int vidx = 0; vidx != E_UV_in[0].size(); vidx++) { @@ -188,15 +186,11 @@ int GIST_PME::CalcNonbondEnergy_GIST(Frame const& frameIn, // E_UV_VDW_in[0][vidx], E_UV_Elec_in[0][vidx], E_VV_VDW_in[0][vidx], E_VV_Elec_in[0][vidx]); mprintf("\t%20.10g %20.10g\n", E_UV_in[0][vidx], E_VV_in[0][vidx]); - // sum_uv += E_UV_VDW_in[0][vidx]; - sum_uv_elec += E_UV_in[0][vidx]; - // sum_vv += E_VV_VDW_in[0][vidx]; - sum_vv_elec += E_VV_in[0][vidx]; + sum_uv += E_UV_in[0][vidx]; + sum_vv += E_VV_in[0][vidx]; } sum_uv /= 2.0; - // sum_uv_elec /= 2.0; sum_vv /= 2.0; - // sum_vv_elec /= 2.0; mprintf("DEBUG: Sums: UV= %20.10g VV= %20.10g Total= %20.10g\n", sum_uv, sum_vv, sum_uv + sum_vv + sum_vv); @@ -474,9 +468,7 @@ double GIST_PME::Direct_GIST(PairList const& PL, double& evdw_out, std::vector const& atomIsSolute, std::vector const& atomIsSolventO, std::vector& E_UV_in, - // std::vector& E_UV_Elec_in, std::vector& E_VV_in, - // std::vector& E_VV_Elec_in, std::vector& Neighbor_in) { @@ -484,8 +476,8 @@ double GIST_PME::Direct_GIST(PairList const& PL, double& evdw_out, return Direct_VDW_LJPME_GIST(PL, evdw_out); else return Direct_VDW_LongRangeCorrection_GIST(PL, evdw_out, atom_voxel, atomIsSolute, atomIsSolventO, - E_UV_in,// E_UV_Elec_in, - E_VV_in,// E_VV_Elec_in, + E_UV_in, + E_VV_in, Neighbor_in); } @@ -707,11 +699,11 @@ void GIST_PME::Ekernel_Adjust(double& e_adjust, # endif } -static inline void neighborCalc(float* neighbor, double rij2, double NeighborCut2, int a1_voxel, int a2_voxel) +static inline void neighborCalc(float* neighbor, double rij2, double NeighborCut2, int a1, int a2) { if (rij2 < NeighborCut2) { - if (a1_voxel > -1) neighbor[a1_voxel] += 1.0; - if (a2_voxel > -1) neighbor[a2_voxel] += 1.0; + neighbor[a1] += 1.0; + neighbor[a2] += 1.0; } } @@ -821,7 +813,7 @@ double GIST_PME::Direct_VDW_LongRangeCorrection_GIST(PairList const& PL, double& interactionType, e_uv, e_vv); } if (it0_solventO && it1_solventO) { - neighborCalc(neighbor, rij2, NeighborCut2_, it0_voxel, it1_voxel); + neighborCalc(neighbor, rij2, NeighborCut2_, it0->Idx(), it1->Idx()); } } // END at least 1 voxel on grid } // END loop over other atoms in thisCell @@ -868,7 +860,7 @@ double GIST_PME::Direct_VDW_LongRangeCorrection_GIST(PairList const& PL, double& interactionType, e_uv, e_vv); } if (it0_solventO && it1_solventO) { - neighborCalc(neighbor, rij2, NeighborCut2_, it0_voxel, it1_voxel); + neighborCalc(neighbor, rij2, NeighborCut2_, it0->Idx(), it1->Idx()); } } // END at least 1 voxel on the grid } // END loop over neighbor cell atoms diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 63f7f9ced5..83ede5e994 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -226,7 +226,7 @@ grep "t if all one vox" Gist-dummy2-Info.dat >> gaussian_entropy.txt DoTest gaussian_entropy_analytical.txt gaussian_entropy.txt -a 0.02 -UNITNAME='GIST test, energy with ions' +UNITNAME='PME-GIST test, energy with ions' # Energies produced using the energy command and PME. cat << EOF > benzene-ions-energy.txt Total water-solute energy of the grid: Esw = -17.216605 kcal/mol @@ -256,7 +256,7 @@ EOF fi -UNITNAME='GIST test, energy with ions, no PME' +UNITNAME='GIST test, energy with ions' cat > gist.in < Date: Wed, 1 Jun 2022 16:51:59 +0200 Subject: [PATCH 31/37] Minor GIST updates * fix neighbor calculation on GPU * add comments for previously undocumented functions * add a check for linear solvent molecules --- src/Action_GIST.cpp | 38 ++++++++++++++++++++++++++++++++------ src/Action_GIST.h | 5 +++-- test/Test_GIST/RunTest.sh | 13 +++++++++++++ 3 files changed, 48 insertions(+), 8 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 5b91165e84..b77ac38d04 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -25,9 +25,6 @@ // In the CUDA kernel, the neighbor calc uses the atom type to choose which atom to use. // This is not reasonable with non-water solvents. -// Crashes with zero solvent molecules - -// TO-DO: check for linear solvent molecules // TO-DO: simplify the InteractionTypes in GIST_PME const double Action_GIST::maxD_ = DBL_MAX; @@ -102,6 +99,7 @@ Action_GIST::Action_GIST() : nMolAtoms_(0), NFRAME_(0), max_nwat_(0), + n_linear_solvents_(0), doOrder_(false), doEij_(false), skipE_(false), @@ -118,7 +116,7 @@ void Action_GIST::Help() const { "\t[prefix ] [ext ] [out ]\n" "\t[floatfmt {double|scientific|general}] [floatwidth ] [floatprec ]\n" "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solute ] [solventmols ]\n" - "\t[rigidatoms [nocom]\n" + "\t[rigidatoms ] [nocom]\n" "\t[info ]\n"); # ifdef LIBPME mprintf("\t[nopme|pme %s\n\t %s\n\t %s]\n", EwaldOptions::KeywordsCommon1(), EwaldOptions::KeywordsCommon2(), EwaldOptions::KeywordsPME()); @@ -825,6 +823,16 @@ void Action_GIST::setSolventType(const Topology& top) } } +/** + * @brief Set arrays for solute/solvent assignment + * + * atomIsSolute_ will be set based on the user-supplied [solute] mask, or based on + * Cpptraj's solvent assignment. + * U_idxs_ will be set using all atoms where atomIsSolute_ is true. + * If CUDA, will also set solvent_ where atomIsSolute_ is false. + * + * @param top : Current topology + */ void Action_GIST::setSoluteSolvent(const Topology& top) { bool useMask = soluteMask_.length() > 0; @@ -1282,6 +1290,9 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { H1_wat.Normalize(); H2_wat.Normalize(); + if (fabs(H1_wat * H2_wat) > 0.99) { // < 8.11 or > 171.11 degrees + ++n_linear_solvents_; + } Vec3 ar1 = H1_wat.Cross( x_lab_ ); // ar1 = V cross U Vec3 sar = ar1; // sar = V cross U ar1.Normalize(); @@ -1477,6 +1488,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { return Action::OK; } +/** true if atom belongs to the main solvent species. */ bool Action_GIST::isMainSolvent(int atom) const { if (solventNames_.size() == 0) { @@ -1486,6 +1498,7 @@ bool Action_GIST::isMainSolvent(int atom) const } } +/** Center (COM or "central atom") of a molecule. */ Vec3 Action_GIST::calcMolCenter(const ActionFrame& frm, int begin, int end) const { if (useCom_) { @@ -1495,6 +1508,7 @@ Vec3 Action_GIST::calcMolCenter(const ActionFrame& frm, int begin, int end) cons } } +/** Compute voxel index from coordinates, or return OFF_GRID_. */ int Action_GIST::calcVoxelIndex(double x, double y, double z) { size_t i, j, k; if ( gridBin_->Calc(x, y, z, i, j, k) ) { @@ -1503,7 +1517,7 @@ int Action_GIST::calcVoxelIndex(double x, double y, double z) { return OFF_GRID_; } - +/** Collect Esw, Eww and neighbors from multiple threads and assign them to the grid. Also split energy per solvent. */ void Action_GIST::CollectEnergies() { unsigned int n_atoms = E_VV_[0].size(); @@ -1538,6 +1552,7 @@ void Action_GIST::CollectEnergies() } } +/** Convert DataSet_3D to vector (aka Farray) */ Action_GIST::Farray Action_GIST::DataSetAsArray(const DataSet_3D& ds) const { Farray ret(ds.Size()); @@ -1547,6 +1562,7 @@ Action_GIST::Farray Action_GIST::DataSetAsArray(const DataSet_3D& ds) const return ret; } +/** In-place DataSet_3D * factor */ void Action_GIST::ScaleDataSet(DataSet_3D& ds, double factor) const { for (size_t i = 0; i < ds.Size(); ++i) { @@ -1554,6 +1570,7 @@ void Action_GIST::ScaleDataSet(DataSet_3D& ds, double factor) const } } +/** Vectorized DataSet_3D * ARR, where ARR has operator[] */ template std::vector Action_GIST::NormalizeDataSet(const DataSet_3D& ds, const ARR& norm) const { @@ -1568,6 +1585,7 @@ std::vector Action_GIST::NormalizeDataSet(const DataSet_3D& ds, const ARR& no return ret; } +/** Vectorized DataSet_3D * factor */ template std::vector Action_GIST::WeightDataSet(const DataSet_3D& ds, double factor) const { @@ -1578,12 +1596,14 @@ std::vector Action_GIST::WeightDataSet(const DataSet_3D& ds, double factor) c return ret; } +/** Vectorized DataSet_3D / NFRAME_ / voxel_volume */ template std::vector Action_GIST::DensityWeightDataSet(const DataSet_3D& ds) const { return WeightDataSet(ds, 1.0 / (NFRAME_ * gridspacing_ * gridspacing_ * gridspacing_)); } +/** Copy an array (that has size() and operator[]), to a DataSet3D of the same size. */ template void Action_GIST::CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const { @@ -1592,6 +1612,7 @@ void Action_GIST::CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) cons } } +/** Calculate the sum of a DataSet_3D. */ double Action_GIST::SumDataSet(const DataSet_3D& ds) const { double total = 0.0; @@ -1820,6 +1841,9 @@ void Action_GIST::Print() { infofile_->Printf("Ensemble total water energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*PME_) / NFRAME_); infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*U_PME_) / NFRAME_); } + if (n_linear_solvents_ > 0) { + mprintf("GIST warning: %d almost-linear solvent molecules occurred. Maybe choose other \"rigidatoms\".\n"); + } if (!skipE_) { mprintf("\tCalculating average voxel energies:\n"); } @@ -2050,7 +2074,9 @@ void Action_GIST::NonbondCuda(ActionFrame frm) { for (unsigned int i = 0; i < this->numberAtoms_; ++i) { E_VV_[0][i] = E_VV_f_[i]; E_UV_[0][i] = E_UV_f_[i]; - neighborPerThread_[0][i] = result_n[i]; + if (atomIsSolventO_[i]) { // DoActionCudaEnergy also calculates neighbors for H atoms! + neighborPerThread_[0][i] = result_n[i]; + } } delete[] recip; // Free memory diff --git a/src/Action_GIST.h b/src/Action_GIST.h index c4df0fda9d..23a53559f3 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -96,8 +96,8 @@ class Action_GIST : public Action { DataSet_3D* AddDatasetAndFile(const std::string& name, const std::string& filename, DataSet::DataType dtype); int setSolventProperties(const Molecule& mol, const Topology& top); int checkSolventProperties(const Molecule& mol, const Topology& top) const; - void setSolventType(const Topology& top); - void setSoluteSolvent(const Topology& top); + void setSolventType(const Topology& top); ///< Set the solventType_ for each atom based on solventNames_. + void setSoluteSolvent(const Topology& top); ///< Set atomIsSolute, U_idxs_, (and solvent_). int calcVoxelIndex(double x, double y, double z); void analyzeSolventElements(const Molecule& mol, const Topology& top); bool setRigidAtomIndices(const Molecule& mol, const Topology& top); @@ -290,6 +290,7 @@ class Action_GIST : public Action { int NFRAME_; ///< Total # frames analyzed int max_nwat_; ///< Max number of waters in any voxel int nNnSearchLayers_; ///< Number of layers of voxels to search for nearest neighbors in the entropy search. + int n_linear_solvents_; ///< Count how many near-linear solvents occur during the GIST calculation.* bool doOrder_; ///< If true do the order calc bool doEij_; ///< If true do the i-j energy calc bool skipE_; ///< If true skip the nonbond energy calc diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 83ede5e994..7278841ae2 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -277,6 +277,19 @@ DoTest Gist9-Eww-mol-NA.dx.save Gist9-Eww-mol-NA.dx -a $TEST_TOLERANCE DoTest Gist9-Esw-mol-CL.dx.save Gist9-Esw-mol-CL.dx -a $TEST_TOLERANCE DoTest Gist9-Eww-mol-CL.dx.save Gist9-Eww-mol-CL.dx -a $TEST_TOLERANCE +UNITNAME='GIST test, benzene as solvent' +cat > gist.in < Date: Wed, 1 Jun 2022 17:34:31 +0200 Subject: [PATCH 32/37] Update documentation for GIST --- doc/cpptraj.lyx | 262 ++++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 232 insertions(+), 30 deletions(-) diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 3236557aa8..45fcd054d4 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -25903,6 +25903,68 @@ suffix>] Suffix for main GIST info file name. the calculation time (default 1). \end_layout +\begin_layout Description +[solute +\begin_inset space ~ +\end_inset + +] Selection mask for the solute. + All other molecules will be solvent. + If this is omitted, the standard solute/solvent assignment will be used. +\end_layout + +\begin_layout Description +[solventmols +\begin_inset space ~ +\end_inset + +] Comma-separated list of names of solvent molecules. + Energies will be computed per solvent molecule. + For the entropy, only the main solvent (the first one) will be used. + Use, e.g., +\series bold +solventmols WAT,NA,CL +\series default + for a GIST calculation including ions. + This needs to be specified if there is more than one solvent species. +\end_layout + +\begin_layout Description +[nocom] Do not use the center of mass to define the molecular position. + Instead, use the first atom in +\series bold +rigidatoms +\series default +. + Use this flag to restore the behavior of old GIST runs. +\end_layout + +\begin_layout Description +[rigidatoms +\begin_inset space ~ +\end_inset + + +\begin_inset space ~ +\end_inset + + +\begin_inset space ~ +\end_inset + +] Specifies how to define the molecular orientation for the entropy. + By default, a simple heuristic will be used. + This works for water, but not for all solvents. + The atoms should be representative of the molecular orientation and should + not be collinear. + Note that the central atom goes first. + For water, the default is equivalent to +\series bold +rigidatoms O H1 H2 +\series default +, corresponding to H1-O-H2 as the rigid substructure. +\end_layout + \begin_layout Description [nopme] Do not use particle mesh Ewald for the non-bonded calculation (default). \end_layout @@ -26060,6 +26122,90 @@ DataSet Aspects: [U_PME] (pme only) Mean solute energy on the GIST grid. \end_layout +\begin_layout Standard +DataSets if the main solvent is not water: +\end_layout + +\begin_layout Description +[gELEM] For every element +\series bold +ELEM +\series default + in the main solvent, the atomic density relative to rho0 (e.g., +\series bold +gC +\series default + and +\series bold +gH +\series default + for benzene). +\end_layout + +\begin_layout Standard +DataSets if there are multiple solvents: +\end_layout + +\begin_layout Description +[g_mol_NAME] for every solvent species +\series bold +NAME +\series default + (e.g., +\series bold +g_mol_WAT +\series default + and +\series bold +g_mol_NA +\series default + if +\series bold +solventmols WAT,NA +\series default + was specified). +\end_layout + +\begin_layout Description +[Esw_mol_NAME] for every solvent species +\series bold +NAME +\series default + (e.g., +\series bold +Esw_mol_WAT +\series default + and +\series bold +Esw_mol_NA +\series default + if +\series bold +solventmols WAT,NA +\series default + was specified). +\end_layout + +\begin_layout Description +[Eww_mol_NAME] for every solvent species +\series bold +NAME +\series default + (e.g., +\series bold +Eww_mol_WAT +\series default + and +\series bold +Eww_mol_NA +\series default + if +\series bold +solventmols WAT,NA +\series default + was specified). +\end_layout + \end_deeper \begin_layout Standard Grid Inhomogeneous Solvation Theory @@ -26434,6 +26580,37 @@ g_H \begin_layout Itemize +\series bold +g_ELEM +\series default + - (if the main solvent is not water) Density of every further element +\series bold +ELEM +\series default + in the main solvent. + Scaled such that the expectation value in pure solvent is unity. +\end_layout + +\begin_layout Itemize + +\series bold +g_mol_NAME +\series default + - (if there is more than one solvent) Density of every solvent species + +\series bold +NAME +\series default + specified in solventmols. + Scaled by +\series bold +rho0 +\series default +. +\end_layout + +\begin_layout Itemize + \series bold dTStrans-dens \series default @@ -26540,8 +26717,60 @@ unting, and not referenced to the corresponding bulk value of this quantity \end_inset ). - Again, both Lennard-Jones and electrostatic interactions are computed without - any cutoff, within the minimum image convention. + Unless PME is used, both Lennard-Jones and electrostatic interactions are + computed without any cutoff, within the minimum image convention. +\end_layout + +\begin_layout Itemize + +\series bold +Esw_mol_NAME-dens +\series default + and +\series bold +Esw_mol_NAME-norm +\series default + - (if there are multiple solvent species) Mean solute-solvent energy per + molecule of species +\series bold +NAME +\series default +, for each solvent specified in +\series bold +solventmols +\series default +. + Follows the same conventions as +\series bold +Esw +\series default +. +\end_layout + +\begin_layout Itemize + +\series bold +Eww_mol_NAME-dens +\series default + and +\series bold +Eww_mol_NAME-norm +\series default + - (if there are multiple solvent species) Mean solvent-solvent energy per + molecule of species +\series bold +NAME +\series default +, for each solvent specified in +\series bold +solventmols +\series default +. + Follows the same conventions as +\series bold +Eww +\series default +. \end_layout \begin_layout Itemize @@ -27456,34 +27685,7 @@ d with a region can add up quickly. It can be advisable to omit all voxels above a certain distance to the solute to obtain more stable results. - When using PME, the energy cannot be decomposed into Eww and Esw contributions. - In that case, the energy of hydration is -\begin_inset Formula $\Delta E_{hyd}=E_{solute}-E_{solute}^{self}+\sum^{voxels}E_{PME}^{dens}\times V_{vox}$ -\end_inset - -, where the solute energy -\begin_inset Formula $E_{solute}$ -\end_inset - - (containing solute-solute and solute-solvent interactions) can be found - in the GIST -\series bold -info -\series default - file, and the solute self-energy -\begin_inset Formula $E_{solute}^{self}$ -\end_inset - - can be obtained e.g. - using the -\begin_inset Quotes eld -\end_inset - -energy -\begin_inset Quotes erd -\end_inset - - command . + \end_layout \begin_layout Subsection From 499b97401c481acf4e886ee450dadfa91f71ff96 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 2 Jun 2022 12:57:52 +0200 Subject: [PATCH 33/37] Add references to GIST, add tolerance to new GIST test. * Also, removes the [excludeions] option from the GIST documentation. --- doc/cpptraj.lyx | 10 +++++----- src/Action_GIST.cpp | 4 ++++ test/Test_GIST/RunTest.sh | 2 +- 3 files changed, 10 insertions(+), 6 deletions(-) diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 45fcd054d4..61556373c5 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -25716,10 +25716,6 @@ rdval>] [noimage] Disable distance imaging in energy calculation. \end_layout -\begin_layout Description -[excludeions] If specified, exclude any ions from the calculation. -\end_layout - \begin_layout Description \series bold @@ -26082,7 +26078,11 @@ DataSet Aspects: \end_layout \begin_layout Description -[dTSorient] First order orientational entropy density . +[dTSorient] First order orientational entropy density. +\end_layout + +\begin_layout Description +[dTSsix] First order six-dimensional entropy density. \end_layout \begin_layout Description diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index b77ac38d04..1b94fed9ea 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -435,6 +435,8 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb MAX_GRID_PT_, gridBin_->VoxelVolume()); mprintf("#Please cite these papers if you use GIST results in a publication:\n" "# Steven Ramsey, Crystal Nguyen, Romelia Salomon-Ferrer, Ross C. Walker, Michael K. Gilson, and Tom Kurtzman. J. Comp. Chem. 37 (21) 2016\n" + "# Franz Waibl, Johannes Kraml, Valentin J. Hoerschinger, Florian Hofer, Anna S. Kamenik, Monica L. Fernandez-Quintero, and Klaus R. Liedl,\n" + "# J. Chem. Phys. 156, 204101 (2022)\n" "# Crystal Nguyen, Michael K. Gilson, and Tom Young, arXiv:1108.4876v1 (2011)\n" "# Crystal N. Nguyen, Tom Kurtzman Young, and Michael K. Gilson,\n" "# J. Chem. Phys. 137, 044101 (2012)\n" @@ -443,6 +445,8 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb "#When using the PME-enhanced version of GIST, please cite:\n" "# Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andy C. Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman. JCTC (2021) DOI: 10.1021/acs.jctc.0c01185\n" #endif + "#When using GIST with multiple solvents, please cite:\n" + "# Franz Waibl, Johannes Kraml, Monica L. Fernandez-Quintero, Johannes R. Loeffler, Klaus R Liedl. J Comput Aided Mol Des. 2022 Feb;36(2):101-116.\n" #ifdef CUDA "#When using the GPU parallelized version of GIST, please cite:\n" "# Johannes Kraml, Anna S. Kamenik, Franz Waibl, Michael Schauperl, Klaus R. Liedl, JCTC (2019)\n" diff --git a/test/Test_GIST/RunTest.sh b/test/Test_GIST/RunTest.sh index 7278841ae2..147959b527 100755 --- a/test/Test_GIST/RunTest.sh +++ b/test/Test_GIST/RunTest.sh @@ -287,7 +287,7 @@ gist refdens 3.3 gridcntr 0 0 0 solute !^1 \ go EOF RunCpptraj "$UNITNAME" -DoTest Gist10-Info.dat.save Gist10-Info.dat +DoTest Gist10-Info.dat.save Gist10-Info.dat -a $TEST_TOLERANCE DoTest Gist10-output.dat.save Gist10-output.dat -a $TEST_TOLERANCE EndTest From 3c906b08d397a750f19f5bf7ccf3b7e43b0b1cb1 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 2 Jun 2022 17:24:04 +0200 Subject: [PATCH 34/37] Increase version number to 6.7.0 --- src/Version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Version.h b/src/Version.h index 41201578a9..db34d2959e 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 "V6.6.1" +#define CPPTRAJ_INTERNAL_VERSION "V6.7.0" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif From 37cbf987719ec058d6e19d403ea1ea409bc055fd Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Thu, 2 Jun 2022 17:34:39 +0200 Subject: [PATCH 35/37] Add .save files for GIST test with benzene as a solvent --- test/Test_GIST/Gist10-Info.dat.save | 10 ++ test/Test_GIST/Gist10-output.dat.save | 218 ++++++++++++++++++++++++++ 2 files changed, 228 insertions(+) create mode 100644 test/Test_GIST/Gist10-Info.dat.save create mode 100644 test/Test_GIST/Gist10-output.dat.save diff --git a/test/Test_GIST/Gist10-Info.dat.save b/test/Test_GIST/Gist10-Info.dat.save new file mode 100644 index 0000000000..10c3a6a633 --- /dev/null +++ b/test/Test_GIST/Gist10-Info.dat.save @@ -0,0 +1,10 @@ +Maximum number of waters found in one voxel for 10 frames = 3 +Total referenced orientational entropy of the grid: dTSorient = -5.12251 kcal/mol, Nf=10 +watcount in vol = 8 +watcount in subvol = 10 +Total referenced translational entropy of the grid: dTStrans = -4.46533 kcal/mol, Nf=10 +Total 6d if all one vox: -11.14038 kcal/mol +Total t if all one vox: -4.46533 kcal/mol +Total o if all one vox: -6.40314 kcal/mol +Total water-solute energy of the grid: Esw = -17.08740 kcal/mol +Total unreferenced water-water energy of the grid: Eww = 0.00000 kcal/mol diff --git a/test/Test_GIST/Gist10-output.dat.save b/test/Test_GIST/Gist10-output.dat.save new file mode 100644 index 0000000000..f6cab607cc --- /dev/null +++ b/test/Test_GIST/Gist10-output.dat.save @@ -0,0 +1,218 @@ +GIST Output v4 spacing=5.0000 center=0.000000,0.000000,0.000000 dims=6,6,6 +voxel xcoord ycoord zcoord population g_C g_H dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol) dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol) dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol) Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol) Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol) Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) 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+158 7.5 -2.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +159 7.5 -2.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +160 7.5 -2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +161 7.5 -2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +162 7.5 2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +163 7.5 2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +164 7.5 2.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +165 7.5 2.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +166 7.5 2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +167 7.5 2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +168 7.5 7.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +169 7.5 7.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +170 7.5 7.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +171 7.5 7.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +172 7.5 7.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +173 7.5 7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +174 7.5 12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +175 7.5 12.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +176 7.5 12.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +177 7.5 12.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +178 7.5 12.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +179 7.5 12.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +180 12.5 -12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +181 12.5 -12.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +182 12.5 -12.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +183 12.5 -12.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +184 12.5 -12.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +185 12.5 -12.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +186 12.5 -7.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +187 12.5 -7.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +188 12.5 -7.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +189 12.5 -7.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +190 12.5 -7.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +191 12.5 -7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +192 12.5 -2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +193 12.5 -2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +194 12.5 -2.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +195 12.5 -2.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +196 12.5 -2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +197 12.5 -2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +198 12.5 2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +199 12.5 2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +200 12.5 2.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +201 12.5 2.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +202 12.5 2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +203 12.5 2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +204 12.5 7.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +205 12.5 7.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +206 12.5 7.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +207 12.5 7.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +208 12.5 7.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +209 12.5 7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +210 12.5 12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +211 12.5 12.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +212 12.5 12.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +213 12.5 12.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +214 12.5 12.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +215 12.5 12.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 From a74c4ff8cbc6990acf057257026401500e5bcba8 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Fri, 3 Jun 2022 08:45:44 +0200 Subject: [PATCH 36/37] Fix a print formatting string in GIST --- src/Action_GIST.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 1b94fed9ea..2aa336f4ce 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1846,7 +1846,7 @@ void Action_GIST::Print() { infofile_->Printf("Ensemble total solute energy on the grid: %9.5f Kcal/mol \n", SumDataSet(*U_PME_) / NFRAME_); } if (n_linear_solvents_ > 0) { - mprintf("GIST warning: %d almost-linear solvent molecules occurred. Maybe choose other \"rigidatoms\".\n"); + mprintf("GIST warning: %d almost-linear solvent molecules occurred. Maybe choose other \"rigidatoms\".\n", n_linear_solvents_); } if (!skipE_) { mprintf("\tCalculating average voxel energies:\n"); From 93ee24390fd21781bb95e086493b9b2a97b3be88 Mon Sep 17 00:00:00 2001 From: Franz Waibl Date: Tue, 7 Jun 2022 12:13:39 +0200 Subject: [PATCH 37/37] more exact quaternion distance in GIST * add functions to compute the distance between almost normalized quaternions, such as those cast from float to double. * update unitTests with new functions --- src/Action_GIST.cpp | 18 +++++++----------- src/GistEntropyUtils.cpp | 5 +---- src/GistEntropyUtils.h | 21 +++++++++++++++++++++ test/Test_GIST/Gist10-Info.dat.save | 8 ++++---- test/Test_GIST/Gist10-output.dat.save | 10 +++++----- unitTests/GistEntropyUtils/main.cpp | 16 ++++++++++++++++ 6 files changed, 54 insertions(+), 24 deletions(-) diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 2aa336f4ce..745526b6cc 100644 --- a/src/Action_GIST.cpp +++ b/src/Action_GIST.cpp @@ -1371,13 +1371,11 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { double w3 = cos(theta); sin_theta = sin(theta); double x3 = x_lab_[0] * sin_theta; - double y3 = x_lab_[1] * sin_theta; - double z3 = x_lab_[2] * sin_theta; - double w4 = w1*w3 - x1*x3 - y1*y3 - z1*z3; - double x4 = w1*x3 + x1*w3 + y1*z3 - z1*y3; - double y4 = w1*y3 - x1*z3 + y1*w3 + z1*x3; - double z4 = w1*z3 + x1*y3 - y1*x3 + z1*w3; + double w4 = w1*w3 - x1*x3; + double x4 = w1*x3 + x1*w3; + double y4 = y1*w3 + z1*x3; + double z4 = -y1*x3 + z1*w3; voxel_Q_[voxel].push_back( w4 ); voxel_Q_[voxel].push_back( x4 ); @@ -1669,11 +1667,9 @@ void Action_GIST::Print() { //mprintf("DEBUG1:\t\t q1= %8i {%12.4f %12.4f %12.4f %12.4f} q0= %8i {%12.4f %12.4f %12.4f %12.4f}\n", // q1, voxel_Q_[gr_pt][q1 ], voxel_Q_[gr_pt][q1+1], voxel_Q_[gr_pt][q1+2], voxel_Q_[gr_pt][q1+3], // q0, voxel_Q_[gr_pt][q0 ], voxel_Q_[gr_pt][q0+1], voxel_Q_[gr_pt][q0+2], voxel_Q_[gr_pt][q0+3]); - /* double rR = 2.0 * acos( fabs(voxel_Q_[gr_pt][q1 ] * voxel_Q_[gr_pt][q0 ] */ - double rR = fabs( voxel_Q_[gr_pt][q1 ] * voxel_Q_[gr_pt][q0 ] - + voxel_Q_[gr_pt][q1+1] * voxel_Q_[gr_pt][q0+1] - + voxel_Q_[gr_pt][q1+2] * voxel_Q_[gr_pt][q0+2] - + voxel_Q_[gr_pt][q1+3] * voxel_Q_[gr_pt][q0+3] ); // add fabs for quaternion distance calculation + double rR = fabs(GistEntropyUtils::cos_qdist( + voxel_Q_[gr_pt][q1], voxel_Q_[gr_pt][q1+1], voxel_Q_[gr_pt][q1+2], voxel_Q_[gr_pt][q1+3], + voxel_Q_[gr_pt][q0], voxel_Q_[gr_pt][q0+1], voxel_Q_[gr_pt][q0+2], voxel_Q_[gr_pt][q0+3])); //mprintf("DEBUG1:\t\t %8i %8i %g\n", n0, n1, rR); if (rR > cos_r_half) cos_r_half = rR; } diff --git a/src/GistEntropyUtils.cpp b/src/GistEntropyUtils.cpp index 6391bc0277..33f72afd17 100644 --- a/src/GistEntropyUtils.cpp +++ b/src/GistEntropyUtils.cpp @@ -55,10 +55,7 @@ void GistEntropyUtils::searchVectorsForNearestNeighbors6D( // NNd is always < NNs, therefore we only check dd < NNd if dd < NNs if (dd < NNd) { NNd = dd; } int q1 = n1 * 4; // index into V_Q for n1 - double rR = 2.0 * acos( fabs(W4 * V_Q[q1 ] + - X4 * V_Q[q1+1] + - Y4 * V_Q[q1+2] + - Z4 * V_Q[q1+3] )); //add fabs for quaternions distance calculation + double rR = quaternion_angle(W4, X4, Y4, Z4, V_Q[q1], V_Q[q1+1], V_Q[q1+2], V_Q[q1+3]); double ds = rR*rR + dd; if (ds < NNs) { NNs = ds; } } diff --git a/src/GistEntropyUtils.h b/src/GistEntropyUtils.h index 2e2f8269f5..ac6f118d12 100644 --- a/src/GistEntropyUtils.h +++ b/src/GistEntropyUtils.h @@ -11,6 +11,27 @@ namespace GistEntropyUtils { const double GIST_HUGE = 10000.0; +/* Compute the dot product of two almost normalized quaternions (such as those casted from double) + * Instead of normalizing by 1.0 / sqrt, approximates the inverse square root by 2 / (1 + x) + * This is the first order Pade approximation. + * Based on David Hammen's answer on https://stackoverflow.com/questions/11667783/quaternion-and-normalization + */ + inline double cos_qdist(const double w1, const double x1, const double y1, const double z1, const double w2, const double x2, const double y2, const double z2) + { + double square_mag1 = w1*w1 + x1*x1 + y1*y1 + z1*z1; + double square_mag2 = w2*w2 + x2*x2 + y2*y2 + z2*z2; + double dotprod = w1*w2 + x1*x2 + y1*y2 + z1*z2; + double both = square_mag1 * square_mag2; + double inv_sqrt = 2.0 / (1.0 + both); + return dotprod * inv_sqrt; + } + + /* Use the cos_qdist function (approximate) to compute the rotation angle between two quaternions. */ + inline double quaternion_angle(const double w1, const double x1, const double y1, const double z1, const double w2, const double x2, const double y2, const double z2) + { + return 2*acos(fabs(cos_qdist(w1, x1, y1, z1, w2, x2, y2, z2))); + } + /** Compute translational and 6D distances to elements in V_XYZ_vec and V_Q_vec, store the smallest in NNd and NNs; * * For each solvent molecule defined by three elements of V_XYZ_vec (its diff --git a/test/Test_GIST/Gist10-Info.dat.save b/test/Test_GIST/Gist10-Info.dat.save index 10c3a6a633..df29cd7976 100644 --- a/test/Test_GIST/Gist10-Info.dat.save +++ b/test/Test_GIST/Gist10-Info.dat.save @@ -1,10 +1,10 @@ Maximum number of waters found in one voxel for 10 frames = 3 -Total referenced orientational entropy of the grid: dTSorient = -5.12251 kcal/mol, Nf=10 +Total referenced orientational entropy of the grid: dTSorient = -5.12252 kcal/mol, Nf=10 watcount in vol = 8 watcount in subvol = 10 Total referenced translational entropy of the grid: dTStrans = -4.46533 kcal/mol, Nf=10 -Total 6d if all one vox: -11.14038 kcal/mol +Total 6d if all one vox: -11.14020 kcal/mol Total t if all one vox: -4.46533 kcal/mol -Total o if all one vox: -6.40314 kcal/mol -Total water-solute energy of the grid: Esw = -17.08740 kcal/mol +Total o if all one vox: -6.40315 kcal/mol +Total water-solute energy of the grid: Esw = -17.08739 kcal/mol Total unreferenced water-water energy of the grid: Eww = 0.00000 kcal/mol diff --git a/test/Test_GIST/Gist10-output.dat.save b/test/Test_GIST/Gist10-output.dat.save index f6cab607cc..58a7a9610b 100644 --- a/test/Test_GIST/Gist10-output.dat.save +++ b/test/Test_GIST/Gist10-output.dat.save @@ -86,14 +86,14 @@ voxel xcoord ycoord zcoord population g_C g_H dTStrans-dens(kcal/mol/A^3) dTStra 83 -2.5 -7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84 -2.5 -2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85 -2.5 -2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -86 -2.5 -2.5 -2.5 1 0.000808081 0.000767677 -0.00365268 -4.56585 0 0 -0.00836086 -10.4511 -0.0168326 -21.0407 0 0 2.55959e-05 5.63497e-05 2.95079e-06 6.19608e-05 0 0 0 +86 -2.5 -2.5 -2.5 1 0.000808081 0.000767677 -0.00365268 -4.56585 0 0 -0.00836091 -10.4511 -0.0168326 -21.0407 0 0 2.55959e-05 5.63497e-05 2.95079e-06 6.19608e-05 0 0 0 87 -2.5 -2.5 2.5 0 0.00040404 0.00040404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88 -2.5 -2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89 -2.5 -2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90 -2.5 2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91 -2.5 2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92 -2.5 2.5 -2.5 0 0 4.0404e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -93 -2.5 2.5 2.5 3 0 0 -0.0101261 -4.21922 -0.0165125 -6.88021 -0.0275413 -11.4755 -0.0417808 -17.4087 0 0 0.000457794 -0.000303779 -0.000202246 0.000585458 0 0 0 +93 -2.5 2.5 2.5 3 0 0 -0.0101261 -4.21922 -0.0165125 -6.88022 -0.0275402 -11.4751 -0.0417808 -17.4086 0 0 0.000457794 -0.000303779 -0.000202246 0.000585458 0 0 0 94 -2.5 2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 -2.5 2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96 -2.5 7.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -122,14 +122,14 @@ voxel xcoord ycoord zcoord population g_C g_H dTStrans-dens(kcal/mol/A^3) dTStra 119 2.5 -7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120 2.5 -2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121 2.5 -2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -122 2.5 -2.5 -2.5 3 0 0 -0.011082 -4.6175 -0.0165029 -6.87621 -0.0260877 -10.8699 -0.0378088 -15.7537 0 0 -0.000388092 0.000270698 0.00027053 0.00054505 0 0 0 +122 2.5 -2.5 -2.5 3 0 0 -0.011082 -4.6175 -0.0165029 -6.87621 -0.026088 -10.87 -0.0378088 -15.7537 0 0 -0.000388092 0.000270698 0.00027053 0.00054505 0 0 0 123 2.5 -2.5 2.5 0 0 4.0404e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124 2.5 -2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125 2.5 -2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126 2.5 2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127 2.5 2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -128 2.5 2.5 -2.5 2 0.000444444 0.00040404 -0.00701439 -4.38399 -0.0079647 -4.97794 -0.0179572 -11.2232 -0.0262485 -16.4053 0 0 -0.000108921 -0.000218776 0.00011465 0.000269947 0 0 0 -129 2.5 2.5 2.5 1 0.000767677 0.000767677 -0.00384745 -4.80932 0 0 -0.00917607 -11.4701 -0.0140286 -17.5357 0 0 -3.41573e-05 -4.47789e-05 -4.79207e-05 7.39477e-05 0 0 0 +128 2.5 2.5 -2.5 2 0.000444444 0.00040404 -0.00701439 -4.38399 -0.00796473 -4.97796 -0.0179569 -11.2231 -0.0262485 -16.4053 0 0 -0.000108921 -0.000218776 0.00011465 0.000269947 0 0 0 +129 2.5 2.5 2.5 1 0.000767677 0.000767677 -0.00384745 -4.80932 0 0 -0.00917563 -11.4695 -0.0140286 -17.5357 0 0 -3.41573e-05 -4.47789e-05 -4.79207e-05 7.39477e-05 0 0 0 130 2.5 2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131 2.5 2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132 2.5 7.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/unitTests/GistEntropyUtils/main.cpp b/unitTests/GistEntropyUtils/main.cpp index 22b8c99bd4..3d33af708d 100644 --- a/unitTests/GistEntropyUtils/main.cpp +++ b/unitTests/GistEntropyUtils/main.cpp @@ -11,6 +11,8 @@ #define PI_SQR 9.869604401089358 +using namespace GistEntropyUtils; + static const int Err(const char* msg) { fprintf(stderr, "Error: %s\n", msg); return 1; @@ -147,5 +149,19 @@ int main() { // test that no molecule is always omitted in the central voxel. nbrs = searchGridNearestNeighbors6D(Vec3(0.6, 0, 0), 0, 1, 0, 0, grid_crd, grid_Q, grid_Nx, grid_Ny, grid_Nz, grid_origin, grid_spacing, 1, -1); assertClose(nbrs.first, 0.0, "Does not find correct trans NN."); + + // Test quaternion distance with slightly non-normalized quaternions + assertClose(quaternion_angle( + 0.453887561488233, 0.440500369544494, 0.615810865052675, 0.469811115705563, + 0.233334999318213, 0.253147448327817, 0.580026938731094, 0.738268174747172), 0.7979849037416394, "Wrong distance between normalized quaternions."); + + const double FAC = 1.0002; + assertClose(quaternion_angle( + 0.453887561488233*FAC, 0.440500369544494*FAC, 0.615810865052675*FAC, 0.469811115705563*FAC, + 0.233334999318213, 0.253147448327817, 0.580026938731094, 0.738268174747172), 0.7979849037416394, "Wrong distance between non-normalized quaternions."); + + assertClose(quaternion_angle( + 0.453887561488233, 0.440500369544494, 0.615810865052675, 0.469811115705563, + 0.233334999318213*FAC, 0.253147448327817*FAC, 0.580026938731094*FAC, 0.738268174747172*FAC), 0.7979849037416394, "Wrong distance between non-normalized quaternions."); return 0; }