diff --git a/doc/cpptraj.lyx b/doc/cpptraj.lyx index 4babccdd3d..d37a598123 100644 --- a/doc/cpptraj.lyx +++ b/doc/cpptraj.lyx @@ -25801,10 +25801,6 @@ 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 @@ -25988,6 +25984,68 @@ 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 @@ -26105,7 +26163,11 @@ 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 @@ -26145,6 +26207,90 @@ 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 @@ -26519,6 +26665,37 @@ 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 @@ -26625,8 +26802,60 @@ 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 @@ -27541,34 +27770,7 @@ 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 diff --git a/src/Action_GIST.cpp b/src/Action_GIST.cpp index 113f9b0e27..745526b6cc 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" @@ -14,9 +15,36 @@ # include #endif +// 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. + +// TO-DO: simplify the InteractionTypes in GIST_PME + 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.push_back(s.substr(0, pos)); + s.erase(0, pos + delimiter.length()); + } + ret.push_back(s); + return ret; +} + Action_GIST::Action_GIST() : debug_(0), numthreads_(1), @@ -30,24 +58,23 @@ 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 gridspacing_(0), gridcntr_(0.0), - griddim_(0.0), - gO_(0), - gH_(0), + griddim_(), + rigidAtomNames_(3), Esw_(0), Eww_(0), dTStrans_(0), dTSorient_(0), dTSsix_(0), - neighbor_norm_(0), + neighbor_(0), dipole_(0), - order_norm_(0), + order_(0), dipolex_(0), dipoley_(0), dipolez_(0), @@ -72,21 +99,24 @@ Action_GIST::Action_GIST() : nMolAtoms_(0), NFRAME_(0), max_nwat_(0), + n_linear_solvents_(0), doOrder_(false), doEij_(false), skipE_(false), - includeIons_(true), - exactNnVolume_(false) + exactNnVolume_(false), + useCom_(true), + setupSuccessful_(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" - "\t[intwidth ] [oldnnvolume] [nnsearchlayers ]\n" + "\t[intwidth ] [oldnnvolume] [nnsearchlayers ] [solute ] [solventmols ]\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()); @@ -103,6 +133,8 @@ 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", @@ -111,33 +143,17 @@ 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; - // 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()) { @@ -158,12 +174,12 @@ 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") ); 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"); @@ -209,12 +225,6 @@ 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"); @@ -250,87 +260,80 @@ 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); + 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 - 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_ = (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")); - - 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) + + 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); + + if (!Esw_ || !Eww_ || !dTStrans_ || !dTSorient_ || !dTSsix_ || !neighbor_ || !dipole_ || !order_ + || !dipolex_ || !dipoley_ || !dipolez_) { 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")); - if (PME_ == 0 || U_PME_ == 0) return Action::ERR; + 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 (doEij_) { - ww_Eij_ = (DataSet_MatrixFlt*)init.DSL().AddSet(DataSet::MATRIX_FLT, MetaData(dsname, "Eij")); - if (ww_Eij_ == 0) return Action::ERR; + if (!createMoleculeDatasets()) { + mprinterr("Failed to create datasets for molecular densities;\n"); + 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); + gridBin_ = &Eww_->Bin(); - 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 (doEij_) { + ww_Eij_ = (DataSet_MatrixFlt*)init.DSL().AddSet(DataSet::MATRIX_FLT, MetaData(dsname_, "Eij")); + if (ww_Eij_ == 0) return Action::ERR; } + MAX_GRID_PT_ = griddim_[0] * griddim_[1] * griddim_[2]; + if (ww_Eij_ != 0) { if (ww_Eij_->AllocateTriangle( MAX_GRID_PT_ )) { mprinterr("Error: Could not allocate memory for water-water Eij matrix.\n"); @@ -338,35 +341,17 @@ 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 ); - N_waters_.assign( MAX_GRID_PT_, 0 ); + G_max_ = Vec3( (double)griddim_[0] * gridspacing_ + 1.5, + (double)griddim_[1] * gridspacing_ + 1.5, + (double)griddim_[2] * gridspacing_ + 1.5 ); + 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 ); 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 { @@ -376,27 +361,9 @@ 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_ ); - neighbor_.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 ); - } 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_) { @@ -428,10 +395,10 @@ 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 @@ -448,10 +415,6 @@ 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()); @@ -467,11 +430,13 @@ 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(); + 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" + "# 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" @@ -480,6 +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" @@ -492,6 +459,27 @@ Action::RetType Action_GIST::Init(ArgList& actionArgs, ActionInit& init, int deb return Action::OK; } +/** + * 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 = 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 ); + 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 ); } @@ -510,6 +498,11 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { this->solvent_ = new bool[this->numberAtoms_]; #endif + if (!skipE_) { + E_UV_.resize( numthreads_ ); + E_VV_.resize( numthreads_ ); + neighborPerThread_.resize( numthreads_ ); + } // Initialize PME if (usePme_) { # ifdef LIBPME @@ -528,129 +521,60 @@ Action::RetType Action_GIST::Setup(ActionSetup& setup) { # endif } - // 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); 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; + + setSolventType(setup.Top()); + + setSoluteSolvent(setup.Top()); + 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; - } - //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", - 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 - 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_; - #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. + int mol_start = mol->MolUnit().Front(); + if (!atomIsSolute_[mol_start]) { + O_idxs_.push_back( mol_start ); + } + if (isMainSolvent(mol_start)) { + int error; 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); + 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; } - // 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_); + if (!createAtomDensityDatasets()) { mprinterr("Failed to create datasets for atomic densities.\n"); error = 1; } + isFirstSolvent = false; } 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]); - } - } + error = checkSolventProperties(*mol, setup.Top()); } - 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 - } - } + if (error != 0) { + mprinterr("Error: In molecule %s.\n", + setup.Top().TruncResNameNum( setup.Top()[mol_start].ResNum() ).c_str()); + return Action::ERR; } + atomIsSolventO_[mol_start+rigidAtomIndices_[0]] = true; } } + #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(); - mprintf("\t%zu solvent molecules, %u solvent atoms, %u solute atoms (%zu total).\n", - O_idxs_.size(), NsolventAtoms, NsoluteAtoms, A_idxs_.size()); + int NsolventAtoms = NSOLVENT_ * nMolAtoms_; + 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"); doOrder_ = false; @@ -658,8 +582,8 @@ 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 totalVolume = max_voxels * gO_->Bin().VoxelVolume(); + 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", // max_mols); @@ -681,13 +605,15 @@ 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) { @@ -698,19 +624,255 @@ 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 + /* for (int i = 0; i < setup.Top().Natom(); ++i) { */ + /* mprintf("%d\n", solventType_[i]); */ + /* } */ + setupSuccessful_ = true; gist_setup_.Stop(); 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("\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(); + #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; +} + +void Action_GIST::analyzeSolventElements(const Molecule& mol, const Topology& top) +{ + int o_idx = mol.MolUnit().Front(); + for (unsigned int i_mol=0; i_mol 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)); + 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; + } + } + return all_successful; +} + +bool Action_GIST::createAtomDensityDatasets() +{ + int n_unique_elements = solventInfo_.unique_elements.size(); + bool all_successful = true; + atomDensitySets_.assign(n_unique_elements, NULL); + for (int i = 0; i < n_unique_elements; ++i) { + std::string elem_name = solventInfo_.unique_elements[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; + } + } + } + } +} + +/** + * @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; + 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 is_solute = !mol->IsSolvent(); + for (int atom=mol->MolUnit().Front(); atom!=mol->MolUnit().Back(); ++atom) { + atomIsSolute_[atom] = is_solute; + } + } + } else { + for (int i = 0; i != top.Natom(); ++i) { + atomIsSolute_[i] = isSolute_.AtomInCharMask(i); + } + } + for (int i = 0; i != top.Natom(); ++i) { + if (atomIsSolute_[i]) { + U_idxs_.push_back(i); + } + #ifdef CUDA + this->solvent_[i] = !atomIsSolute_[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); 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 * @@ -727,47 +889,25 @@ 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_, - neighbor_); - -// system_potential_energy_ += ene_pme_all + ene_vdw_all; - - // Water energy on the GIST grid - double pme_sum = 0.0; + // E_UV_VDW_, E_UV_Elec_, E_VV_VDW_, E_VV_Elec_, + E_UV_, E_VV_, + neighborPerThread_); 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; + E_pme_grid[a_voxel] += nonbond_energy; } - // 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"); @@ -832,28 +972,28 @@ 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]); - float* Neighbor = &(neighbor_[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; - int maxAidx = (int)A_idxs_.size(); + int maxAidx = frameIn.Natom(); // Loop over all solute + solvent atoms # ifdef _OPENMP int mythread; 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]); - Neighbor = (&neighbor_[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]); eij_v2 = &(EIJ_V2_[mythread]); @@ -866,7 +1006,7 @@ 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 @@ -924,8 +1064,8 @@ 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 @@ -958,18 +1098,18 @@ 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; + Neighbor[a2] += 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; + Neighbor[a1] += 1.0; if (doEij_) { if (a1_voxel != a2_voxel) { # ifdef _OPENMP @@ -1005,6 +1145,7 @@ 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). @@ -1018,7 +1159,7 @@ 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 ); @@ -1049,7 +1190,7 @@ 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 } @@ -1062,6 +1203,21 @@ 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_ ); + + 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 ); + neighborPerThread_[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 @@ -1080,20 +1236,17 @@ 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++) + for (Topology::mol_iterator mol = CurrentParm_->MolStart(); mol != CurrentParm_->MolEnd(); ++mol) { gist_grid_.Start(); - 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] ); + 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(); // Check if water oxygen is no more then 1.5 Ang from grid // NOTE: using <= to be consistent with original code @@ -1101,161 +1254,176 @@ 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 ); // Try to bin the oxygen - if ( gO_->Bin().Calc( O_XYZ[0], O_XYZ[1], O_XYZ[2], bin_i, bin_j, bin_k ) ) + 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. - int voxel = (int)gO_->CalcIndex(bin_i, bin_j, bin_k); - const double* wXYZ = O_XYZ; - 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]++; - 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( O_XYZ[0] ); - voxel_xyz_[voxel].push_back( O_XYZ[1] ); - voxel_xyz_[voxel].push_back( O_XYZ[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]; + ++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); + } + + if (isMainSolvent(mol_first)) { + // ----- EULER --------------------------- + gist_euler_.Start(); + ++N_main_solvent_[voxel]; + // Record XYZ coords of water atoms (nonEP) in voxel TODO need EP? + 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(); + + 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(); + //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 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 ); + 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_solvent_ + 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. - 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) ]++; + 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 } // END loop over each solvent molecule @@ -1266,7 +1434,6 @@ 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], @@ -1278,9 +1445,9 @@ 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 @@ -1315,6 +1482,7 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { NonbondEnergy(frm.Frm(), *CurrentParm_); # endif } + CollectEnergies(); } gist_nonbond_.Stop(); @@ -1322,157 +1490,175 @@ Action::RetType Action_GIST::DoAction(int frameNum, ActionFrame& frm) { return Action::OK; } -// Action_GIST::SumEVV() -void Action_GIST::SumEVV() { - if (E_VV_VDW_.size() > 1) { - 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]; - } - } +/** true if atom belongs to the main solvent species. */ +bool Action_GIST::isMainSolvent(int atom) const +{ + if (solventNames_.size() == 0) { + return !atomIsSolute_[atom]; + } else { + return solventType_[atom] == 0; } } -/** 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) -const +/** Center (COM or "central atom") of a molecule. */ +Vec3 Action_GIST::calcMolCenter(const ActionFrame& frm, int begin, int end) 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++) - { - E_progress.Update(gr_pt); - int nw_total = N_waters_[gr_pt]; - if (nw_total >=1) - { - PME_dens[gr_pt] = E_pme_[gr_pt] / (NFRAME_ * Vvox); - PME_norm[gr_pt] = E_pme_[gr_pt] / nw_total; - PME_tot += PME_dens[gr_pt]; + if (useCom_) { + return frm.Frm().VCenterOfMass(begin, end); + } else { + return Vec3(frm.Frm().XYZ(begin + rigidAtomIndices_[0])); + } +} + +/** 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) ) { + return int(i)*griddim_[1]*griddim_[2] + int(j)*griddim_[2] + int(k); + } + return OFF_GRID_; +} - }else{ - PME_dens[gr_pt]=0; - PME_norm[gr_pt]=0; +/** 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(); + 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); + if (isMainSolvent(i)) { + neighbor_->UpdateVoxel(gr_pt, neighborPerThread_[thread][i]); + } + } } - int ns_total = N_solute_atoms_[gr_pt]; - if (ns_total >=1) + for (Topology::mol_iterator mol = CurrentParm_->MolStart(); + mol != CurrentParm_->MolEnd(); ++mol) { - U_PME_dens[gr_pt] = U_E_pme_[gr_pt] / (NFRAME_ * Vvox); - U_PME_tot += U_PME_dens[gr_pt]; + 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); + } + } + } + } + } + } +} - }else{ - U_PME_dens[gr_pt]=0; +/** Convert DataSet_3D to vector (aka Farray) */ +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; +} + +/** In-place DataSet_3D * factor */ +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); + } +} + +/** Vectorized DataSet_3D * ARR, where ARR has operator[] */ +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) { + if (norm[i] == 0) { + ret[i] = 0.0; + } else { + ret[i] = ds[i] / norm[i]; } } - PME_tot *=Vvox; - U_PME_tot *=Vvox; + return ret; +} - 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); +/** Vectorized DataSet_3D * factor */ +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) { + ret[i] = ds[i] * factor; + } + return ret; +} -// 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_); +/** 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_)); } -/** Calculate average voxel energy for GIST grids. */ -void Action_GIST::CalcAvgVoxelEnergy(double Vvox, DataSet_GridFlt& Eww_dens, DataSet_GridFlt& Esw_dens, - Farray& Eww_norm, Farray& Esw_norm, - DataSet_GridDbl& qtet, - DataSet_GridFlt& neighbor_norm, Farray& neighbor_dens) +/** 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 { - #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 - 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++) - { - 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) { - #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 - Eswtot += Esw_dens[gr_pt]; - Ewwtot += Eww_dens[gr_pt]; + for (size_t i = 0; i < arr.size(); ++i) { + ds.SetGrid(i, arr[i]); + } +} - } 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; - //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_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 unreferenced water-water energy of the grid: Eww = %9.5f kcal/mol\n", - Ewwtot); +/** Calculate the sum of a DataSet_3D. */ +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; } /** 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 = 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_GridFlt& dTSorient_dens = static_cast( *dTSorient_ ); - Farray dTSorient_norm( MAX_GRID_PT_, 0.0 ); - double dTSorienttot = 0; int nwtt = 0; - double dTSo = 0; 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 shared(n_finished) 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 ); - dTSorient_dens[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; + oe_progress.Update( n_finished ); + int nw_total = N_main_solvent_[gr_pt]; // Total number of waters that have been in this voxel. //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; + // -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++) { @@ -1481,81 +1667,88 @@ 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 = 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 > 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 dbl; + double NNr = 2.0 * acos(cos_r_half); + if (cos_r_half > -1.0 && NNr > 0) { 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); - dTSorient_norm[gr_pt] += 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[gr_pt] = (dtso_norm_nw / (NFRAME_ * Vvox)); - dTSorienttot += dTSorient_dens[gr_pt]; - //mprintf("DEBUG1: %f\n", dTSorienttot); +# 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); + } + } else { // nw_total <= 1 +# ifdef _OPENMP +# pragma omp atomic +# endif + ++n_finished; } } // END loop over all grid points (voxels) - dTSorienttot *= Vvox; +# 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:" - " dTSorient = %9.5f kcal/mol, Nf=%d\n", dTSorienttot, NFRAME_); + " dTSorient = %9.5f kcal/mol, Nf=%d\n", SumDataSet(*dTSorient_) / NFRAME_, NFRAME_); } // Compute translational entropy for each voxel - double dTStranstot = 0.0; - double dTSt = 0.0; - double dTSs = 0.0; int nwts = 0; - int nx = gO_->NX(); - int ny = gO_->NY(); - int nz = gO_->NZ(); - DataSet_GridFlt& gO = static_cast( *gO_ ); - DataSet_GridFlt& gH = static_cast( *gH_ ); - DataSet_GridFlt& dTStrans = static_cast( *dTStrans_ ); - DataSet_GridFlt& dTSsix = static_cast( *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 - ); + int nx = griddim_[0]; + int ny = griddim_[1]; + int nz = griddim_[2]; + + Vec3 grid_origin(gridBin_->Center(0, 0, 0)); // Loop over all grid points if (! this->skipS_) 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 shared(n_finished) 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 ); - 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_); + te_progress.Update( n_finished ); 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; 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; + 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]); @@ -1577,176 +1770,213 @@ 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); - dTStrans_norm[gr_pt] += dbl; - dTSt += dbl; + ++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_) { sixDens /= GistEntropyUtils::sixVolumeCorrFactor(NNs); } - dbl = log(sixDens); - dTSsix_norm[gr_pt] += dbl; - dTSs += dbl; + ssix_norm += log(sixDens); //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 ); +# 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)); + } } - double dtst_norm_nw = (double)dTStrans_norm[gr_pt] * (double)nw_total; - dTStrans[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)); - dTStranstot += dTStrans[gr_pt]; + } else { // boundary +# ifdef _OPENMP +# pragma omp atomic +# endif + ++n_finished; } } } // END loop over all grid points (voxels) + #ifdef _OPENMP + } + #endif + te_progress.Finish(); if (!this->skipS_) { - dTStranstot *= Vvox; - 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", dTStranstot, 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); + " 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", 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(); + + // Remove solute-solvent energy in voxels without solvent (i.e., at the solute) + for (size_t i = 0; i < Esw_->Size(); ++i) { + if (N_solvent_[i] == 0) { + Esw_->SetGrid(i, 0.0); + } } + // 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_ ); - 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 ); + + 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"); + 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_); + 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", n_linear_solvents_); + } 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"); + } + Farray Eww_norm = NormalizeDataSet(*Eww_, N_solvent_); + 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", + SumDataSet(*Eww_) / NFRAME_); + } + Farray neighbor_norm = NormalizeDataSet(*neighbor_, N_main_solvent_); + Farray neighbor_dens = DensityWeightDataSet(*neighbor_); + 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_); // 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_ ); + 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_main_solvent_); + + // Write final values to the datasets + CopyArrayToDataSet(Esw_dens, *Esw_); + CopyArrayToDataSet(Eww_dens, *Eww_); + 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_); + 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++) { - 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] ); + 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] )); } // 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() + // pol - " " + 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)" + "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() ); + } + 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)" " Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol)" - " 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]); + " 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 + 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_->ReverseIndex( gr_pt, i, j, k ); + Vec3 XYZ = Esw_->Bin().Center( i, j, k ); + 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]; + } + for (unsigned int i = 0; i != solventNames_.size(); ++i) { + printer << (*molDensitySets_[i])[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_) { - 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]); + 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] + << 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(); } // END loop over voxels } // END datafile_ not null @@ -1800,12 +2030,6 @@ 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; - this->gist_nonbond_.Start(); - float *recip = NULL; float *ucell = NULL; int boxinfo; @@ -1843,79 +2067,59 @@ 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); - - 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); + 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 (atomIsSolventO_[i]) { // DoActionCudaEnergy also calculates neighbors for H atoms! + 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]; - 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); - 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)); + int voxel = atom_voxel_[headAtomIndex]; + if (voxel != OFF_GRID_) { + 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; } - // 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); - } + 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); } - this->order_norm_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } + order_->UpdateVoxel(voxel, 1.0 - (3.0/8.0) * sum); } - } - this->gist_nonbond_.Stop(); } /** @@ -1927,8 +2131,8 @@ 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; @@ -1936,8 +2140,8 @@ 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 2760a8a762..23a53559f3 100644 --- a/src/Action_GIST.h +++ b/src/Action_GIST.h @@ -4,6 +4,9 @@ #include "ImageOption.h" #include "Timer.h" #include "EwaldOptions.h" +#include "CharMask.h" +#include "GridBin.h" +#include #ifdef CUDA #include "cuda_kernels/GistCudaSetup.cuh" #endif @@ -37,17 +40,92 @@ 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(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_) { + 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&); 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&); + // 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&); + 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); ///< 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); + bool createMoleculeDatasets(); + 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; + bool isMainSolvent(int atom) const; + + template + void CopyArrayToDataSet(const ARRAY_TYPE& arr, DataSet_3D& ds) const; + + template + std::vector NormalizeDataSet(const DataSet_3D& ds, const ARR& 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 + #ifdef CUDA // Additional data for GPU calculation @@ -61,7 +139,7 @@ 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_; @@ -69,11 +147,14 @@ 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); @@ -93,10 +174,15 @@ 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_; - Vec3 griddim_; + 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(). ImageOption imageOpt_; ///< Used to determine if imaging should be used.* @@ -108,29 +194,42 @@ class Action_GIST : public Action { DataSet_3D* dTStrans_; ///< Solvent translation entropy DataSet_3D* dTSorient_; ///< Solvent orentational entropy DataSet_3D* dTSsix_; - DataSet_3D* neighbor_norm_; + DataSet_3D* neighbor_; ///< Number of neighbors within 3.5 Angstrom* DataSet_3D* dipole_; // pol // GIST double grid datasets - DataSet_3D* order_norm_; // qtet + 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 atomDensitySets_; + std::vector molDensitySets_; + std::vector molEswSets_; + std::vector molEwwSets_; + + std::vector solventNames_; + std::vector solventType_; + DataSetList* DSL_; + DataFileList* DFL_; + std::string dsname_; // GIST matrix datasets DataSet_MatrixFlt* ww_Eij_; ///< Water-water interaction energy matrix.* + 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).* - 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.+ + 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_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 @@ -138,7 +237,7 @@ 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 @@ -147,10 +246,8 @@ 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_VV_; ///< Solvent-solvent van der Waals 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? @@ -177,6 +274,7 @@ 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) @@ -192,11 +290,13 @@ 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 - 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 + bool useCom_; ///< If true use the COM as the molecular center; If false, use the first atom according to rigidAtomIndices. + bool setupSuccessful_; ///< Used to skip Print() if setup failed. }; #endif diff --git a/src/GIST_PME.cpp b/src/GIST_PME.cpp index d20ab80726..5e336c81ec 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 +176,24 @@ 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_vv = 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_in[0][vidx]; + sum_vv += 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_vv /= 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 +240,7 @@ 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 +360,7 @@ 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 +370,7 @@ 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 +406,7 @@ 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 +439,23 @@ 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 +467,8 @@ 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_VV_in, std::vector& Neighbor_in) { @@ -474,8 +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_VDW_in, E_UV_Elec_in, - E_VV_VDW_in, E_VV_Elec_in, + E_UV_in, + E_VV_in, Neighbor_in); } @@ -562,9 +564,9 @@ 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 +592,16 @@ 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 +626,16 @@ 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 +657,7 @@ 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 +673,16 @@ 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 @@ -697,11 +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; } } @@ -710,10 +712,10 @@ 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 +735,25 @@ 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 @@ -802,15 +804,16 @@ 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); + neighborCalc(neighbor, rij2, NeighborCut2_, it0->Idx(), it1->Idx()); } } // END at least 1 voxel on grid } // END loop over other atoms in thisCell @@ -848,15 +851,16 @@ 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); + 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/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/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/src/Version.h b/src/Version.h index f71985e618..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 "V6.6.2" +#define CPPTRAJ_INTERNAL_VERSION "V6.7.0" /// PYTRAJ relies on this #define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION #endif diff --git a/src/cuda_kernels/GistCudaCalc.cu b/src/cuda_kernels/GistCudaCalc.cu index e7e5c036a0..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); } @@ -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/Gist10-Info.dat.save b/test/Test_GIST/Gist10-Info.dat.save new file mode 100644 index 0000000000..df29cd7976 --- /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 = -5.12252 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: -11.14020 kcal/mol +Total t if all one vox: -4.46533 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 new file mode 100644 index 0000000000..58a7a9610b --- /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) Dipole_z-dens(D/A^3) Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm +0 -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 +1 -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 +2 -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 +3 -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 +4 -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 +5 -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 +6 -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 +7 -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 +8 -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 +9 -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 +10 -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 +11 -12.5 -7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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 @@ -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 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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 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7304 -6.94 -8.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -8012,7 +8012,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 8009 -6.94 0.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8010 -6.94 0.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8011 -6.94 0.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -8012 -6.94 0.25 -3.67 1 23.9357 0 -0.796047 -0.995059 0 0 -2.58122 -3.22653 0.93761 1.17201 -10.607 -13.2587 0.305852 1.62513 0.889917 1.87791 3.2 4 0.794717 +8012 -6.94 0.25 -3.67 1 23.9357 0 -0.796047 -0.995059 0 0 -2.58122 -3.22653 0.93761 1.17201 -10.607 -13.2587 0.305853 1.62513 0.889917 1.87791 3.2 4 0.794717 8013 -6.94 0.25 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8014 -6.94 0.25 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8015 -6.94 0.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -8376,7 +8376,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 8373 -6.94 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 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dTStrans-dens(kcal/mol/A^3) dTStra 10058 -6.44 7.75 -0.67 1 23.9357 0 0 0 0 0 0 0 -3.30475 -4.13094 -9.42514 -11.7814 0.758508 1.29466 -1.12919 1.87791 4 5 0.762726 10059 -6.44 7.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10060 -6.44 7.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 1.87791 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 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-0.885196 1.87791 4.8 6 0.452811 +10262 -5.94 -7.75 1.33 1 23.9357 0 0.198115 0.247643 0 0 -0.25543 -0.319287 0.113688 0.14211 -7.6862 -9.60775 1.4728 0.757504 -0.885196 1.8779 4.8 6 0.452811 10263 -5.94 -7.75 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10264 -5.94 -7.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10265 -5.94 -7.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -10636,7 +10636,7 @@ 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 5.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11285 -5.94 5.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11286 -5.94 5.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -11458,7 +11458,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11455 -5.94 7.25 -2.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11456 -5.94 7.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11457 -5.94 7.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11458 -5.94 7.25 -0.67 1 23.9357 0 0.452393 0.565492 0 0 -0.0468189 -0.0585237 -3.45671 -4.32088 -5.33547 -6.66933 -0.0560129 -0.896327 -1.64924 1.8779 4 5 0.657243 +11458 -5.94 7.25 -0.67 1 23.9357 0 0.452393 0.565492 0 0 -0.046819 -0.0585237 -3.45671 -4.32088 -5.33547 -6.66933 -0.0560129 -0.896327 -1.64924 1.8779 4 5 0.657243 11459 -5.94 7.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11460 -5.94 7.25 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11461 -5.94 7.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11531 -5.44 -9.75 -4.17 1 23.9357 0 0 0 0 0 0 0 -1.41435 -1.76794 -8.70532 -10.8816 -1.85592 -0.244898 -0.148654 1.87791 4.8 6 0.679623 +11531 -5.44 -9.75 -4.17 1 23.9357 0 0 0 0 0 0 0 -1.41435 -1.76794 -8.70532 -10.8817 -1.85592 -0.244898 -0.148654 1.87791 4.8 6 0.679623 11532 -5.44 -9.75 -3.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11533 -5.44 -9.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11534 -5.44 -9.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -11927,13 +11927,13 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 11924 -5.44 -4.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11925 -5.44 -4.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11926 -5.44 -4.75 -6.67 0 0 35.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11927 -5.44 -4.75 -6.17 1 23.9357 11.9678 -0.350662 -0.438328 0 0 1.41353 1.76691 -1.44262 -1.80328 -4.92283 -6.15353 -1.65295 0.825454 0.336033 1.87791 2.4 3 -0.0130835 +11927 -5.44 -4.75 -6.17 1 23.9357 11.9678 -0.350662 -0.438328 0 0 1.41353 1.76691 -1.44262 -1.80328 -4.92282 -6.15353 -1.65295 0.825454 0.336033 1.87791 2.4 3 -0.0130835 11928 -5.44 -4.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11929 -5.44 -4.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11930 -5.44 -4.75 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11931 -5.44 -4.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11932 -5.44 -4.75 -3.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -11933 -5.44 -4.75 -3.17 1 23.9357 0 0 0 0 0 0 0 -2.4122 -3.01525 -4.46533 -5.58166 1.33674 0.680757 -1.12971 1.87791 3.2 4 0.38503 +11933 -5.44 -4.75 -3.17 1 23.9357 0 0 0 0 0 0 0 -2.4122 -3.01525 -4.46532 -5.58166 1.33674 0.680757 -1.12971 1.87791 3.2 4 0.38503 11934 -5.44 -4.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11935 -5.44 -4.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11936 -5.44 -4.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -12056,7 +12056,7 @@ voxel xcoord ycoord zcoord population g_O 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 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g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 13802 -4.94 0.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13803 -4.94 0.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13804 -4.94 0.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -13805 -4.94 0.75 -7.17 1 23.9357 0 -0.0118169 -0.0147712 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 +13805 -4.94 0.75 -7.17 1 23.9357 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 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-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 17399 -3.44 -8.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -17400 -3.44 -8.25 -9.67 1 23.9357 0 0 0 0 0 0 0 0.76464 0.955799 -6.69622 -8.37028 -0.85778 -0.282252 1.64654 1.87791 4 5 0.451065 +17400 -3.44 -8.25 -9.67 1 23.9357 0 0 0 0 0 0 0 0.764639 0.955799 -6.69622 -8.37028 -0.85778 -0.282252 1.64654 1.87791 4 5 0.451065 17401 -3.44 -8.25 -9.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17402 -3.44 -8.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17403 -3.44 -8.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -17620,7 +17620,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 17617 -3.44 -5.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17618 -3.44 -5.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17619 -3.44 -5.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -17620 -3.44 -5.75 0.33 1 23.9357 0 -0.421679 -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 +17620 -3.44 -5.75 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 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20446 -2.44 -6.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -21357,7 +21357,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 21354 -2.44 4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21355 -2.44 4.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21356 -2.44 4.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -21357 -2.44 4.75 8.83 1 23.9357 0 -0.0887018 -0.110877 0 0 -2.27789 -2.84737 -5.20671 -6.50839 -6.3659 -7.95738 1.69516 0.402739 0.700531 1.8779 4 5 0.497455 +21357 -2.44 4.75 8.83 1 23.9357 0 -0.0887018 -0.110877 0 0 -2.27789 -2.84737 -5.20671 -6.50839 -6.3659 -7.95737 1.69516 0.402739 0.700531 1.8779 4 5 0.497455 21358 -2.44 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 21359 -2.44 4.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21360 -2.44 5.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -21498,7 +21498,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) 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 22940 -1.94 6.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -22980,7 +22980,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 22977 -1.94 7.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22978 -1.94 7.25 -0.67 1 23.9357 0 -0.676004 -0.845005 0 0 -3.45357 -4.31696 -2.33136 -2.9142 -7.41148 -9.26435 -1.09556 -1.13852 1.01491 1.87791 2.4 3 0.581248 22979 -1.94 7.25 -0.17 1 23.9357 0 -0.913961 -1.14245 0 0 -3.45357 -4.31696 -1.12292 -1.40365 -8.2054 -10.2567 -1.1955 -0.923224 1.11578 1.8779 2.4 3 0.00226606 -22980 -1.94 7.25 0.33 1 23.9357 0 -0.913961 -1.14245 0 0 -2.97028 -3.71286 -2.01688 -2.52111 -8.35256 -10.4407 -1.25059 -1.13169 0.825731 1.87791 2.4 3 0.27439 +22980 -1.94 7.25 0.33 1 23.9357 0 -0.913961 -1.14245 0 0 -2.97028 -3.71285 -2.01688 -2.52111 -8.35256 -10.4407 -1.25059 -1.13169 0.825731 1.87791 2.4 3 0.27439 22981 -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 22982 -1.94 7.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -1.30849 1.8779 4.8 6 0.337528 24045 -1.44 2.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24046 -1.44 2.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24047 -1.44 2.75 -6.17 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24327,7 +24327,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 24324 -1.44 6.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24325 -1.44 6.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24326 -1.44 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 -24327 -1.44 6.25 -6.17 1 23.9357 0 -0.721862 -0.902327 0 0 -1.18602 -1.48252 -0.810273 -1.01284 -6.33998 -7.92497 1.51969 0.413949 1.0226 1.87791 4.8 6 0.54213 +24327 -1.44 6.25 -6.17 1 23.9357 0 -0.721861 -0.902327 0 0 -1.18602 -1.48252 -0.810273 -1.01284 -6.33998 -7.92497 1.51969 0.413949 1.0226 1.87791 4.8 6 0.54213 24328 -1.44 6.25 -5.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24329 -1.44 6.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24330 -1.44 6.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24551,7 +24551,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 24548 -0.94 -9.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24549 -0.94 -9.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24550 -0.94 -9.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -24551 -0.94 -9.25 5.83 1 23.9357 0 0.351957 0.439946 0 0 1.35912 1.6989 1.20526 1.50657 -11.3207 -14.1508 1.67915 -0.394312 -0.742643 1.87791 3.2 4 0.618919 +24551 -0.94 -9.25 5.83 1 23.9357 0 0.351957 0.439946 0 0 1.35912 1.6989 1.20526 1.50657 -11.3207 -14.1508 1.67915 -0.394313 -0.742643 1.87791 3.2 4 0.618919 24552 -0.94 -9.25 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24553 -0.94 -9.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24554 -0.94 -9.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24924,7 +24924,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 24921 -0.94 -4.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -0.721862 -0.902327 0 0 0.163998 0.204997 -1.36681 -1.70852 -4.7066 -5.88325 1.08585 0.154429 -1.52434 1.87791 2.4 3 0.565345 +25767 -0.94 6.25 -6.17 1 23.9357 0 -0.721861 -0.902327 0 0 0.163998 0.204997 -1.36681 -1.70852 -4.7066 -5.88325 1.08585 0.154429 -1.52434 1.87791 2.4 3 0.565345 25768 -0.94 6.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25769 -0.94 6.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25770 -0.94 6.25 -4.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -25844,7 +25844,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 25841 -0.94 7.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25842 -0.94 7.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25843 -0.94 7.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -25844 -0.94 7.25 -7.67 1 23.9357 0 0 0 0 0 0 0 -0.654476 -0.818095 -6.48549 -8.10687 0.942022 1.47779 0.674729 1.8779 4.8 6 0.214067 +25844 -0.94 7.25 -7.67 1 23.9357 0 0 0 0 0 0 0 -0.654476 -0.818095 -6.4855 -8.10687 0.942022 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -26099 -0.44 -7.75 -0.17 1 23.9357 0 0.0513547 0.0641934 0 0 -0.433118 -0.541398 -3.69205 -4.61507 -6.3156 -7.89451 -0.713572 0.336236 1.7042 1.87791 2.4 3 0.778176 +26099 -0.44 -7.75 -0.17 1 23.9357 0 0.0513547 0.0641934 0 0 -0.433118 -0.541398 -3.69205 -4.61507 -6.3156 -7.8945 -0.713572 0.336236 1.7042 1.87791 2.4 3 0.778176 26100 -0.44 -7.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26101 -0.44 -7.75 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26102 -0.44 -7.75 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -26232,7 +26232,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 26229 -0.44 -6.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26230 -0.44 -6.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26231 -0.44 -6.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -26232 -0.44 -6.25 6.33 1 23.9357 0 0 0 0 0 0 0 -1.5554 -1.94424 -7.06072 -8.8259 0.346918 -1.67248 0.780381 1.8779 4 5 0.30351 +26232 -0.44 -6.25 6.33 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27499 0.06 -8.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -27500 0.06 -8.25 0.33 1 23.9357 0 -0.104094 -0.130118 0 0 -0.433118 -0.541398 -8.34987 -10.4373 -5.5399 -6.92487 -1.05056 -1.2024 0.988483 1.8779 2.4 3 0.519293 +27500 0.06 -8.25 0.33 1 23.9357 0 -0.104094 -0.130118 0 0 -0.433118 -0.541398 -8.34987 -10.4373 -5.5399 -6.92487 -1.05056 -1.2024 0.988483 1.87791 2.4 3 0.519293 27501 0.06 -8.25 0.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27502 0.06 -8.25 1.33 1 23.9357 0 0.256524 0.320655 0 0 -0.600393 -0.750491 1.5934 1.99175 -7.1817 -8.97712 -0.104671 1.56439 -1.03356 1.87791 4 5 0.351717 27503 0.06 -8.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -27797,7 +27797,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 27794 0.06 -4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27795 0.06 -4.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27796 0.06 -4.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -27797 0.06 -4.75 8.83 1 23.9357 0 0.0651752 0.0814691 0 0 1.03751 1.29689 -2.23353 -2.79191 -5.89767 -7.37208 0.023822 -0.514835 1.8058 1.8779 3.2 4 0.560597 +27797 0.06 -4.75 8.83 1 23.9357 0 0.0651752 0.081469 0 0 1.03751 1.29689 -2.23353 -2.79191 -5.89767 -7.37208 0.023822 -0.514835 1.8058 1.8779 3.2 4 0.560597 27798 0.06 -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 27799 0.06 -4.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27800 0.06 -4.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -28278,7 +28278,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 28275 0.06 1.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28276 0.06 1.25 8.33 1 23.9357 0 0.248686 0.310858 0 0 -1.64636 -2.05795 -3.60117 -4.50146 -7.7343 -9.66787 0.340844 -0.341997 -1.81477 1.87791 3.2 4 0.344771 28277 0.06 1.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -28278 0.06 1.25 9.33 1 23.9357 0 0 0 0 0 0 0 -2.45509 -3.06887 -7.34098 -9.17623 1.81693 0.130024 -0.456487 1.8779 4 5 0.769363 +28278 0.06 1.25 9.33 1 23.9357 0 0 0 0 0 0 0 -2.45509 -3.06887 -7.34098 -9.17623 1.81693 0.130024 -0.456487 1.87791 4 5 0.769363 28279 0.06 1.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28280 0.06 1.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28281 0.06 1.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -28555,7 +28555,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 28552 0.06 4.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28553 0.06 4.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28554 0.06 4.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -28555 0.06 4.75 7.83 1 23.9357 0 0.0012411 0.00155137 0 0 1.52351 1.90439 -2.74255 -3.42818 -5.91551 -7.39439 1.80834 0.127043 -0.49021 1.87791 3.2 4 0.663769 +28555 0.06 4.75 7.83 1 23.9357 0 0.00124111 0.00155139 0 0 1.52351 1.90439 -2.74255 -3.42818 -5.91551 -7.39439 1.80834 0.127043 -0.49021 1.87791 3.2 4 0.663769 28556 0.06 4.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28557 0.06 4.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28558 0.06 4.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29277,7 +29277,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 29274 0.56 -4.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29275 0.56 -4.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29276 0.56 -4.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -29277 0.56 -4.25 8.83 1 23.9357 0 0.0651752 0.0814691 0 0 1.03751 1.29689 0.768155 0.960194 -6.91521 -8.64401 -1.32416 1.12224 -0.716735 1.87791 3.2 4 0.391038 +29277 0.56 -4.25 8.83 1 23.9357 0 0.0651752 0.081469 0 0 1.03751 1.29689 0.768155 0.960194 -6.91521 -8.64401 -1.32416 1.12224 -0.716735 1.87791 3.2 4 0.391038 29278 0.56 -4.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29279 0.56 -4.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29280 0.56 -3.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29350,7 +29350,7 @@ voxel xcoord ycoord zcoord population g_O 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 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 29753 0.56 1.75 6.83 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29754 0.56 1.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29755 0.56 1.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -29756 0.56 1.75 8.33 1 23.9357 0 -0.435905 -0.544881 0 0 -2.12259 -2.65324 -2.96263 -3.70329 -7.91724 -9.89655 -0.512324 -0.448412 -1.75014 1.87791 4.8 6 0.734911 +29756 0.56 1.75 8.33 1 23.9357 0 -0.435905 -0.544881 0 0 -2.12259 -2.65324 -2.96263 -3.70329 -7.91724 -9.89655 -0.512325 -0.448412 -1.75014 1.87791 4.8 6 0.734911 29757 0.56 1.75 8.83 0 0 23.9357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29758 0.56 1.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29759 0.56 1.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29927,7 +29927,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 29924 0.56 4.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29925 0.56 4.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 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 -9.17 1 23.9357 0 0 0 0 0 0 0 -0.0657449 -0.0821811 -7.76256 -9.70321 1.0138 -0.381964 1.5339 1.87791 4 5 0.593595 +30041 0.56 5.75 -9.17 1 23.9357 0 0 0 0 0 0 0 -0.0657449 -0.0821811 -7.76257 -9.70321 1.0138 -0.381964 1.5339 1.87791 4 5 0.593595 30042 0.56 5.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30043 0.56 5.75 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30044 0.56 5.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30348,7 +30348,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30345 1.06 -8.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30346 1.06 -8.75 3.33 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30347 1.06 -8.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30348 1.06 -8.75 4.33 1 23.9357 0 -0.223939 -0.279924 0 0 -1.07563 -1.34454 2.17662 2.72077 -6.58709 -8.23386 1.6286 -0.669663 -0.652482 1.87791 3.2 4 0.573121 +30348 1.06 -8.75 4.33 1 23.9357 0 -0.223939 -0.279924 0 0 -1.07563 -1.34454 2.17662 2.72077 -6.58709 -8.23387 1.6286 -0.669663 -0.652482 1.87791 3.2 4 0.573121 30349 1.06 -8.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30350 1.06 -8.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30351 1.06 -8.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30443,7 +30443,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30440 1.06 -7.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30441 1.06 -7.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30442 1.06 -7.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30443 1.06 -7.25 -8.17 1 23.9357 0 0.11999 0.149988 0 0 0.0103433 0.0129292 2.20719 2.75898 -9.80067 -12.2508 -0.687541 -0.165198 1.73969 1.87791 3.2 4 0.72029 +30443 1.06 -7.25 -8.17 1 23.9357 0 0.11999 0.149988 0 0 0.0103434 0.0129292 2.20719 2.75898 -9.80067 -12.2508 -0.687541 -0.165198 1.73969 1.87791 3.2 4 0.72029 30444 1.06 -7.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30445 1.06 -7.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30446 1.06 -7.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30476,7 +30476,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30473 1.06 -7.25 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30474 1.06 -7.25 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30475 1.06 -7.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -30476 1.06 -7.25 8.33 1 23.9357 0 -0.0484948 -0.0606186 0 0 0.359377 0.449222 0.108606 0.135757 -8.69412 -10.8676 -1.83639 0.391973 0.023893 1.87791 4.8 6 0.542346 +30476 1.06 -7.25 8.33 1 23.9357 0 -0.0484948 -0.0606185 0 0 0.359377 0.449222 0.108606 0.135757 -8.69412 -10.8676 -1.83639 0.391973 0.023893 1.87791 4.8 6 0.542346 30477 1.06 -7.25 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30478 1.06 -7.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30479 1.06 -7.25 9.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30517,7 +30517,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 30514 1.06 -6.75 7.33 0 0 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 -1.76988 -0.507666 1.87791 3.2 4 0.262608 30641 1.06 -4.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30642 1.06 -4.75 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30643 1.06 -4.75 -8.17 2 47.8714 0 -7.21375 -4.50859 -2.25079 -1.40674 -6.18369 -3.86481 -3.89308 -2.43318 -12.1522 -7.59514 1.75105 -2.20792 2.05343 3.48678 5.6 3.5 0.459732 @@ -31241,7 +31241,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 31238 1.06 2.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31239 1.06 2.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31240 1.06 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0.574441 1.87791 1.6 2 -0.0867708 +31592 1.06 6.75 6.33 1 23.9357 0 -0.00107703 -0.00134629 0 0 0.695382 0.869227 -3.41309 -4.26636 -4.60456 -5.7557 -0.0235255 1.78773 0.574441 1.87791 1.6 2 -0.0867708 31593 1.06 6.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31594 1.06 6.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31595 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 @@ -31645,7 +31645,7 @@ voxel xcoord 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 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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 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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 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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 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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 -0.717074 0 0 -2.92815 -3.66018 -9.48695 -11.8587 -4.05276 -5.06595 -1.61189 0.662994 -0.699129 1.8779 1.6 2 -0.690106 +44100 5.56 1.25 0.33 1 23.9357 0 -0.573659 -0.717074 0 0 -2.92815 -3.66018 -9.48696 -11.8587 -4.05276 -5.06595 -1.61189 0.662994 -0.699129 1.8779 1.6 2 -0.690106 44101 5.56 1.25 0.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44102 5.56 1.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -44103 5.56 1.25 1.83 1 23.9357 0 -0.705197 -0.881496 0 0 -3.40172 -4.25215 -6.98658 -8.73322 -6.08867 -7.61083 1.00768 1.47176 -0.587391 1.87791 2.4 3 0.155945 +44103 5.56 1.25 1.83 1 23.9357 0 -0.705197 -0.881496 0 0 -3.40172 -4.25215 -6.98658 -8.73322 -6.08867 -7.61084 1.00768 1.47176 -0.587391 1.87791 2.4 3 0.155945 44104 5.56 1.25 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44105 5.56 1.25 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44106 5.56 1.25 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -44483,7 +44483,7 @@ voxel xcoord ycoord zcoord population g_O g_H 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 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dTStrans-dens(kcal/mol/A^3) dTStra 45540 6.06 1.25 0.33 1 23.9357 0 -0.573659 -0.717074 0 0 -2.92815 -3.66018 -10.6314 -13.2892 -3.92242 -4.90303 -1.683 -0.0120113 -0.833005 1.8779 3.2 4 -0.0257458 45541 6.06 1.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45542 6.06 1.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -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 -4.30132 -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 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0.788563 -8.78171 -10.9771 -0.0818303 1.86785 -0.176023 1.87791 4 5 0.541336 45672 6.06 2.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45673 6.06 2.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45674 6.06 2.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45904,7 +45904,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 45901 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -46323 6.56 -6.75 -8.17 1 23.9357 0 0.151849 0.189812 0 0 -0.11443 -0.143037 -0.0815963 -0.101995 -10.4616 -13.077 -0.936938 -1.499 -0.63379 1.87791 4 5 0.572429 +46323 6.56 -6.75 -8.17 1 23.9357 0 0.151849 0.189812 0 0 -0.11443 -0.143037 -0.0815962 -0.101995 -10.4616 -13.077 -0.936938 -1.499 -0.633789 1.87791 4 5 0.572429 46324 6.56 -6.75 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46325 6.56 -6.75 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46326 6.56 -6.75 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -46383,7 +46383,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 46380 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 46381 6.56 -6.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46382 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 -46383 6.56 -6.25 1.83 1 23.9357 0 -0.188428 -0.235535 0 0 -1.75179 -2.18974 -3.02508 -3.78135 -4.22974 -5.28718 0.317718 0.441698 1.79736 1.87791 3.2 4 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 -6.10528 -7.6316 1.84604 0.0742558 0.336355 1.8779 4.8 6 0.53199 46428 6.56 -5.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46429 6.56 -5.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46430 6.56 -5.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -46910,9 +46910,9 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 46907 6.56 0.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46908 6.56 0.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46909 6.56 0.25 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -46910 6.56 0.25 5.33 1 23.9357 0 -0.65055 -0.813187 0 0 -0.586888 -0.73361 -0.115546 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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 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xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 47438 6.56 6.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47439 6.56 6.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47440 6.56 7.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -47441 6.56 7.25 -9.17 1 23.9357 0 0.244058 0.305073 0 0 -1.1571 -1.44638 0.582479 0.728099 -9.32823 -11.6603 -1.61847 -0.635114 -0.709724 1.87791 4.8 6 0.544573 +47441 6.56 7.25 -9.17 1 23.9357 0 0.244058 0.305073 0 0 -1.1571 -1.44638 0.582479 0.728099 -9.32822 -11.6603 -1.61847 -0.635114 -0.709724 1.87791 4.8 6 0.544573 47442 6.56 7.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47443 6.56 7.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47444 6.56 7.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47578,7 +47578,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 47575 7.06 -9.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47576 7.06 -9.25 -1.67 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 0 0 0 0 49430 7.56 -4.25 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49431 7.56 -4.25 5.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -49432 7.56 -4.25 6.33 1 23.9357 0 0.0113604 0.0142005 0 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 +49432 7.56 -4.25 6.33 1 23.9357 0 0.0113605 0.0142006 0 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 -5.72569 -7.15711 0.697821 1.74089 -0.0941358 1.8779 4 5 0.374552 49464 7.56 -3.75 2.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49465 7.56 -3.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49466 7.56 -3.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -49467 7.56 -3.75 3.83 1 23.9357 0 -0.576349 -0.720437 0 0 -2.67766 -3.34708 0.79863 0.998287 -8.94715 -11.1839 -1.75436 0.627304 -0.235051 1.8779 4 5 0.719215 +49467 7.56 -3.75 3.83 1 23.9357 0 -0.576349 -0.720437 0 0 -2.67766 -3.34708 0.79863 0.998287 -8.94716 -11.1839 -1.75436 0.627304 -0.235051 1.8779 4 5 0.719215 49468 7.56 -3.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49469 7.56 -3.75 4.83 1 23.9357 0 0.305011 0.381264 0 0 -0.678257 -0.847821 -0.584404 -0.730506 -9.6485 -12.0606 -0.946451 0.512075 1.53901 1.87791 5.6 7 0.659758 49470 7.56 -3.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -49754,7 +49754,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 49751 7.56 -0.25 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49752 7.56 -0.25 6.33 1 23.9357 0 -0.602955 -0.753694 0 0 -2.02303 -2.52879 1.34701 1.68376 -7.33724 -9.17155 -1.47674 -0.233179 -1.1364 1.87791 4.8 6 0.795281 49753 7.56 -0.25 6.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -49754 7.56 -0.25 7.33 1 23.9357 0 0.0538533 0.0673166 0 0 0.869164 1.08646 0.903585 1.12948 -8.10228 -10.1278 -0.777419 1.42074 -0.950609 1.87791 4 5 0.699428 +49754 7.56 -0.25 7.33 1 23.9357 0 0.0538533 0.0673166 0 0 0.869164 1.08646 0.903585 1.12948 -8.10228 -10.1278 -0.77742 1.42074 -0.950609 1.87791 4 5 0.699428 49755 7.56 -0.25 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49756 7.56 -0.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49757 7.56 -0.25 8.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -49958,7 +49958,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 49955 7.56 2.25 7.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49956 7.56 2.25 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 50215 7.56 5.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50216 7.56 5.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50217 7.56 5.75 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50236,7 +50236,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50233 7.56 5.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50234 7.56 5.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50235 7.56 5.75 7.83 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50236 7.56 5.75 8.33 1 23.9357 0 0.0726549 0.0908187 0 0 -0.498956 -0.623694 0.677576 0.84697 -7.2371 -9.04637 -1.34247 0.754838 1.07448 1.87791 4.8 6 0.891126 +50236 7.56 5.75 8.33 1 23.9357 0 0.0726549 0.0908187 0 0 -0.498956 -0.623694 0.677576 0.84697 -7.2371 -9.04638 -1.34247 0.754838 1.07448 1.87791 4.8 6 0.891126 50237 7.56 5.75 8.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50238 7.56 5.75 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50239 7.56 5.75 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50259,7 +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 +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 -0.63346 1.87791 4.8 6 0.399636 50429 8.06 -9.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50430 8.06 -9.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50431 8.06 -9.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50577,7 +50577,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50574 8.06 -7.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50575 8.06 -7.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50576 8.06 -7.75 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50577 8.06 -7.75 -1.17 1 23.9357 11.9678 -0.000801707 -0.00100213 0 0 -0.824124 -1.03015 -2.5936 -3.242 -5.93826 -7.42283 0.817606 1.31452 1.06306 1.87791 5.6 7 0.676546 +50577 8.06 -7.75 -1.17 1 23.9357 11.9678 -0.000801709 -0.00100214 0 0 -0.824124 -1.03015 -2.5936 -3.242 -5.93826 -7.42283 0.817606 1.31452 1.06306 1.87791 5.6 7 0.676546 50578 8.06 -7.75 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50579 8.06 -7.75 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50580 8.06 -7.75 0.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50913,7 +50913,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 50910 8.06 -3.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50911 8.06 -3.75 5.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50912 8.06 -3.75 6.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -50913 8.06 -3.75 6.83 1 23.9357 0 -0.906701 -1.13338 0 0 0.248139 0.310173 0.975417 1.21927 -5.46169 -6.82711 -0.584415 -1.20305 -1.31821 1.87791 3.2 4 0.395164 +50913 8.06 -3.75 6.83 1 23.9357 0 -0.906701 -1.13338 0 0 0.248139 0.310173 0.975417 1.21927 -5.46169 -6.82711 -0.584414 -1.20305 -1.31821 1.87791 3.2 4 0.395164 50914 8.06 -3.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50915 8.06 -3.75 7.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50916 8.06 -3.75 8.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50963,7 +50963,7 @@ voxel xcoord ycoord zcoord 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 0.739067 +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 -7.52664 -9.40831 1.85537 0.183045 -0.225039 1.87791 4.8 6 0.739067 51428 8.06 2.75 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51429 8.06 2.75 4.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51430 8.06 2.75 5.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -51481,7 +51481,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 51478 8.06 3.25 9.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51479 8.06 3.25 9.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51480 8.06 3.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 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5.75 -6.67 1 23.9357 0 -0.472376 -0.590469 0 0 -0.236625 -0.295782 -0.317268 -0.396585 -7.22213 -9.02767 -1.78084 -0.583081 -0.123156 1.87791 4 5 0.705397 51647 8.06 5.75 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51648 8.06 5.75 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51649 8.06 5.75 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -51713,7 +51713,7 @@ voxel 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 -4.75 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -52252 8.56 -4.75 -3.67 1 23.9357 0 0 0 0 0 0 0 0.340593 0.425742 -8.41012 -10.5127 -0.921551 0.429037 1.57899 1.87791 2.4 3 0.487636 +52252 8.56 -4.75 -3.67 1 23.9357 0 0 0 0 0 0 0 0.340593 0.425742 -8.41012 -10.5126 -0.921551 0.429037 1.57899 1.87791 2.4 3 0.487636 52253 8.56 -4.75 -3.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52254 8.56 -4.75 -2.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52255 8.56 -4.75 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52443,7 +52443,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 52440 8.56 -2.25 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52441 8.56 -2.25 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52442 8.56 -2.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -52443 8.56 -2.25 -8.17 1 23.9357 0 -0.00923526 -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 +52443 8.56 -2.25 -8.17 1 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 0 0 0 0 0 0 52907 8.56 3.25 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52908 8.56 3.25 4.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52980,7 +52980,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 52977 8.56 4.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52978 8.56 4.25 -0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52979 8.56 4.25 -0.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -52980 8.56 4.25 0.33 1 23.9357 0 -0.045387 -0.0567337 0 0 -0.940073 -1.17509 -9.0339 -11.2924 -4.04067 -5.05084 -1.28322 0.570029 1.24698 1.8779 2.4 3 0.400635 +52980 8.56 4.25 0.33 1 23.9357 0 -0.0453869 -0.0567337 0 0 -0.940073 -1.17509 -9.0339 -11.2924 -4.04067 -5.05084 -1.28322 0.570029 1.24698 1.8779 2.4 3 0.400635 52981 8.56 4.25 0.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52982 8.56 4.25 1.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52983 8.56 4.25 1.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52998,7 +52998,7 @@ voxel xcoord ycoord zcoord population g_O g_H 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 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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 0 0 0 0 0 0 @@ -55088,7 +55088,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 55085 9.56 -5.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55086 9.56 -5.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55087 9.56 -5.25 -6.17 2 47.8714 0 -2.32331 -1.45207 1.09965 0.68728 -2.77534 -1.73459 -3.10584 -1.94115 -12.2172 -7.63575 2.10102 0.885349 2.86395 3.66065 8 5 0.657567 -55088 9.56 -5.25 -5.67 1 23.9357 0 -0.921476 -1.15184 0 0 -0.821261 -1.02658 -1.7978 -2.24725 -4.23734 -5.29667 1.65237 -0.887907 0.088472 1.87791 2.4 3 -0.0101508 +55088 9.56 -5.25 -5.67 1 23.9357 0 -0.921476 -1.15184 0 0 -0.821261 -1.02658 -1.7978 -2.24725 -4.23734 -5.29667 1.65237 -0.887907 0.0884719 1.87791 2.4 3 -0.0101508 55089 9.56 -5.25 -5.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55090 9.56 -5.25 -4.67 0 0 11.9678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55091 9.56 -5.25 -4.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -55129,7 +55129,7 @@ voxel xcoord ycoord zcoord population 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -55144 9.56 -4.75 2.33 1 23.9357 0 -1.55817 -1.94771 0 0 0.35061 0.438263 0.541787 0.677234 -5.4018 -6.75225 -0.171133 0.522167 1.79571 1.8779 8 10 0.754297 +55144 9.56 -4.75 2.33 1 23.9357 0 -1.55817 -1.94771 0 0 0.35061 0.438263 0.541787 0.677234 -5.4018 -6.75225 -0.171133 0.522168 1.79571 1.8779 8 10 0.754297 55145 9.56 -4.75 2.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55146 9.56 -4.75 3.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55147 9.56 -4.75 3.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -55338,7 +55338,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 55335 9.56 -2.25 -2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55336 9.56 -2.25 -1.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55337 9.56 -2.25 -1.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -55338 9.56 -2.25 -0.67 1 23.9357 0 -0.829361 -1.0367 0 0 -1.08554 -1.35692 -5.69183 -7.11478 -4.7948 -5.99351 0.126322 0.590464 -1.77818 1.87791 4 5 0.46634 +55338 9.56 -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 0 0 0 0 0 0 0 0 0 0 55473 9.56 -0.75 6.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55474 9.56 -0.75 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -55525,7 +55525,7 @@ voxel xcoord ycoord zcoord population g_O g_H dTStrans-dens(kcal/mol/A^3) dTStra 55522 9.56 0.25 -8.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55523 9.56 0.25 -8.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55524 9.56 0.25 -7.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -55525 9.56 0.25 -7.17 1 23.9357 0 -0.741382 -0.926728 0 0 -1.915 -2.39375 -4.95261 -6.19076 -5.9164 -7.3955 -0.131609 1.67192 0.844929 1.87791 4 5 0.453479 +55525 9.56 0.25 -7.17 1 23.9357 0 -0.741383 -0.926728 0 0 -1.915 -2.39375 -4.95261 -6.19076 -5.9164 -7.3955 -0.131609 1.67192 0.844929 1.87791 4 5 0.453479 55526 9.56 0.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55527 9.56 0.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55528 9.56 0.25 -5.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 @@ -55975,7 +55975,7 @@ voxel xcoord ycoord zcoord population g_O 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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56800 10.06 -1.75 -9.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56801 10.06 -1.75 -9.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -56802 10.06 -1.75 -8.67 1 23.9357 0 -0.50834 -0.635425 0 0 -1.33042 -1.66303 1.13339 1.41674 -8.12458 -10.1557 -1.54589 0.0154835 1.06608 1.8779 4 5 0.526177 +56802 10.06 -1.75 -8.67 1 23.9357 0 -0.50834 -0.635425 0 0 -1.33042 -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 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-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -60324 11.06 6.25 -7.67 1 23.9357 11.9678 0 0 0 0 0 0 0.269629 0.337036 -8.53207 -10.6651 -0.399477 0.709536 -1.69219 1.87791 3.2 4 0.771383 +60324 11.06 6.25 -7.67 1 23.9357 11.9678 0 0 0 0 0 0 0.269629 0.337036 -8.53208 -10.6651 -0.399477 0.709536 -1.69219 1.87791 3.2 4 0.771383 60325 11.06 6.25 -7.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60326 11.06 6.25 -6.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60327 11.06 6.25 -6.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/test/Test_GIST/Gist4-Eww-dens.dx.save b/test/Test_GIST/Gist4-Eww-dens.dx.save index 7c8379bf7c..98a51c3cf4 100644 --- a/test/Test_GIST/Gist4-Eww-dens.dx.save +++ b/test/Test_GIST/Gist4-Eww-dens.dx.save @@ -10,7 +10,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 --6.52179 0 0 +-6.52178 0 0 0 0 0 0 0 0 0 0 0 @@ -43,7 +43,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -7.23331 +0 0 -7.23332 0 0 0 0 0 0 -7.23592 0 0 @@ -207,7 +207,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -6.60543 0 +0 -6.60542 0 0 0 0 0 0 0 0 0 0 @@ -477,7 +477,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -6.00291 0 +0 -6.0029 0 0 0 0 0 0 0 0 0 0 @@ -532,7 +532,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 0 -9.34562 +0 0 -9.34561 0 0 0 0 0 0 0 0 0 @@ -551,7 +551,7 @@ object 3 class array type double rank 0 items 53856 data follows 0 0 0 0 0 0 0 0 0 -0 -7.74802 0 +0 -7.74801 0 0 0 0 0 0 0 0 0 0 @@ -823,7 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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 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/Gist8-Esw-mol-CL.dx.save b/test/Test_GIST/Gist8-Esw-mol-CL.dx.save new file mode 100644 index 0000000000..db74492c45 --- /dev/null +++ b/test/Test_GIST/Gist8-Esw-mol-CL.dx.save @@ -0,0 +1,81 @@ +object 1 class gridpositions counts 6 6 6 +origin -15 -15 -15 +delta 5 0 0 +delta 0 5 0 +delta 0 0 5 +object 2 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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 @@ -16,20 +18,22 @@ CheckFor notcuda # doeij test with much smaller grid to save memory if [ $? -eq 0 ]; then # Default test tolerance - TEST_TOLERANCE='0.0001' + TEST_TOLERANCE='0.00011' + PME_TOLERANCE='0.00011' cat > gist.in < gist.in < gist.in < 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 + +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 +Total unreferenced water-water energy of the grid: Eww = -5415.911647 kcal/mol +EOF +CheckFor libpme +if [ $? -eq 0 ] ; then + cat > gist.in < 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 +fi + + +UNITNAME='GIST test, energy with ions' +cat > gist.in < 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 + +UNITNAME='GIST test, benzene as solvent' +cat > gist.in < gist.in < gist.in < gist.in <