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mmeineke |
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#include <cstdlib> |
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#include <iostream> |
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#include <cmath> |
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#include "SimSetup.hpp" |
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#include "parse_me.h" |
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#include "LRI.hpp" |
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#include "Integrator.hpp" |
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#include "simError.h" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#include "mpiSimulation.hpp" |
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#endif |
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SimSetup::SimSetup(){ |
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stamps = new MakeStamps(); |
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globals = new Globals(); |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "SimSetup creation successful" ); |
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MPIcheckPoint(); |
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#endif // IS_MPI |
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} |
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SimSetup::~SimSetup(){ |
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delete stamps; |
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delete globals; |
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} |
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void SimSetup::parseFile( char* fileName ){ |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif // is_mpi |
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inFileName = fileName; |
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set_interface_stamps( stamps, globals ); |
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#ifdef IS_MPI |
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mpiEventInit(); |
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#endif |
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yacc_BASS( fileName ); |
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#ifdef IS_MPI |
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throwMPIEvent(NULL); |
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} |
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else receiveParse(); |
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#endif |
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} |
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#ifdef IS_MPI |
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void SimSetup::receiveParse(void){ |
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set_interface_stamps( stamps, globals ); |
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mpiEventInit(); |
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MPIcheckPoint(); |
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mpiEventLoop(); |
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} |
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#endif // is_mpi |
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void SimSetup::createSim( void ){ |
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MakeStamps *the_stamps; |
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Globals* the_globals; |
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int i, j; |
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// get the stamps and globals; |
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the_stamps = stamps; |
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the_globals = globals; |
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// set the easy ones first |
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simnfo->target_temp = the_globals->getTargetTemp(); |
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simnfo->dt = the_globals->getDt(); |
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simnfo->run_time = the_globals->getRunTime(); |
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// get the ones we know are there, yet still may need some work. |
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n_components = the_globals->getNComponents(); |
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strcpy( force_field, the_globals->getForceField() ); |
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strcpy( ensemble, the_globals->getEnsemble() ); |
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if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); |
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else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); |
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else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); |
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else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
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else{ |
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sprintf( painCave.errMsg, |
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"SimSetup Error. Unrecognized force field -> %s\n", |
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force_field ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "ForceField creation successful" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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// get the components and calculate the tot_nMol and indvidual n_mol |
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the_components = the_globals->getComponents(); |
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components_nmol = new int[n_components]; |
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comp_stamps = new MoleculeStamp*[n_components]; |
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if( !the_globals->haveNMol() ){ |
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// we don't have the total number of molecules, so we assume it is |
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// given in each component |
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tot_nmol = 0; |
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for( i=0; i<n_components; i++ ){ |
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if( !the_components[i]->haveNMol() ){ |
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// we have a problem |
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sprintf( painCave.errMsg, |
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"SimSetup Error. No global NMol or component NMol" |
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" given. Cannot calculate the number of atoms.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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tot_nmol += the_components[i]->getNMol(); |
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components_nmol[i] = the_components[i]->getNMol(); |
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} |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"SimSetup error.\n" |
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"\tSorry, the ability to specify total" |
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" nMols and then give molfractions in the components\n" |
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"\tis not currently supported." |
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" Please give nMol in the components.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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// tot_nmol = the_globals->getNMol(); |
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// //we have the total number of molecules, now we check for molfractions |
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// for( i=0; i<n_components; i++ ){ |
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// if( !the_components[i]->haveMolFraction() ){ |
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// if( !the_components[i]->haveNMol() ){ |
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// //we have a problem |
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// std::cerr << "SimSetup error. Neither molFraction nor " |
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// << " nMol was given in component |
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} |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Have the number of components" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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// make an array of molecule stamps that match the components used. |
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// also extract the used stamps out into a separate linked list |
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simnfo->nComponents = n_components; |
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simnfo->componentsNmol = components_nmol; |
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simnfo->compStamps = comp_stamps; |
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simnfo->headStamp = new LinkedMolStamp(); |
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char* id; |
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LinkedMolStamp* headStamp = simnfo->headStamp; |
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LinkedMolStamp* currentStamp = NULL; |
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for( i=0; i<n_components; i++ ){ |
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id = the_components[i]->getType(); |
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comp_stamps[i] = NULL; |
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// check to make sure the component isn't already in the list |
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comp_stamps[i] = headStamp->match( id ); |
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if( comp_stamps[i] == NULL ){ |
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// extract the component from the list; |
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currentStamp = the_stamps->extractMolStamp( id ); |
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if( currentStamp == NULL ){ |
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sprintf( painCave.errMsg, |
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"SimSetup error: Component \"%s\" was not found in the " |
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"list of declared molecules\n", |
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id ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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headStamp->add( currentStamp ); |
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comp_stamps[i] = headStamp->match( id ); |
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} |
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} |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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// caclulate the number of atoms, bonds, bends and torsions |
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tot_atoms = 0; |
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tot_bonds = 0; |
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tot_bends = 0; |
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tot_torsions = 0; |
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for( i=0; i<n_components; i++ ){ |
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tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
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tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
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tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
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tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
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} |
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tot_SRI = tot_bonds + tot_bends + tot_torsions; |
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simnfo->n_atoms = tot_atoms; |
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simnfo->n_bonds = tot_bonds; |
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simnfo->n_bends = tot_bends; |
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simnfo->n_torsions = tot_torsions; |
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simnfo->n_SRI = tot_SRI; |
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simnfo->n_mol = tot_nmol; |
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#ifdef IS_MPI |
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// divide the molecules among processors here. |
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mpiSim = new mpiSimulation( simnfo ); |
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globalIndex = mpiSim->divideLabor(); |
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// set up the local variables |
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int localMol, allMol; |
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int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
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allMol = 0; |
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localMol = 0; |
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local_atoms = 0; |
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local_bonds = 0; |
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local_bends = 0; |
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local_torsions = 0; |
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for( i=0; i<n_components; i++ ){ |
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for( j=0; j<components_nmol[i]; j++ ){ |
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if( mpiSim->getMyMolStart() <= allMol && |
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allMol <= mpiSim->getMyMolEnd() ){ |
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local_atoms += comp_stamps[i]->getNAtoms(); |
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local_bonds += comp_stamps[i]->getNBonds(); |
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local_bends += comp_stamps[i]->getNBends(); |
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local_torsions += comp_stamps[i]->getNTorsions(); |
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localMol++; |
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} |
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allMol++; |
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} |
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} |
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local_SRI = local_bonds + local_bends + local_torsions; |
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simnfo->n_atoms = mpiSim->getMyNlocal(); |
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if( local_atoms != simnfo->n_atoms ){ |
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sprintf( painCave.errMsg, |
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"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
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" localAtom (%d) are note equal.\n", |
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simnfo->n_atoms, |
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local_atoms ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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simnfo->n_bonds = local_bonds; |
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simnfo->n_bends = local_bends; |
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simnfo->n_torsions = local_torsions; |
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simnfo->n_SRI = local_SRI; |
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simnfo->n_mol = localMol; |
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strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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// create the atom and short range interaction arrays |
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Atom::createArrays(simnfo->n_atoms); |
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the_atoms = new Atom*[simnfo->n_atoms]; |
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the_molecules = new Molecule[simnfo->n_mol]; |
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if( simnfo->n_SRI ){ |
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the_sris = new SRI*[simnfo->n_SRI]; |
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the_excludes = new ex_pair[simnfo->n_SRI]; |
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} |
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// set the arrays into the SimInfo object |
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simnfo->atoms = the_atoms; |
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simnfo->sr_interactions = the_sris; |
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simnfo->n_exclude = tot_SRI; |
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simnfo->excludes = the_excludes; |
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// get some of the tricky things that may still be in the globals |
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if( simnfo->n_dipoles ){ |
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if( !the_globals->haveRRF() ){ |
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sprintf( painCave.errMsg, |
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"SimSetup Error, system has dipoles, but no rRF was set.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
325 |
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if( !the_globals->haveDielectric() ){ |
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sprintf( painCave.errMsg, |
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"SimSetup Error, system has dipoles, but no" |
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" dielectric was set.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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simnfo->rRF = the_globals->getRRF(); |
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simnfo->dielectric = the_globals->getDielectric(); |
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} |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "rRf and dielectric check out" ); |
339 |
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MPIcheckPoint(); |
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#endif // is_mpi |
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342 |
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if( the_globals->haveBox() ){ |
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simnfo->box_x = the_globals->getBox(); |
344 |
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simnfo->box_y = the_globals->getBox(); |
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simnfo->box_z = the_globals->getBox(); |
346 |
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} |
347 |
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else if( the_globals->haveDensity() ){ |
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349 |
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double vol; |
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vol = (double)tot_nmol / the_globals->getDensity(); |
351 |
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simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) ); |
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simnfo->box_y = simnfo->box_x; |
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simnfo->box_z = simnfo->box_x; |
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} |
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else{ |
356 |
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if( !the_globals->haveBoxX() ){ |
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sprintf( painCave.errMsg, |
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"SimSetup error, no periodic BoxX size given.\n" ); |
359 |
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painCave.isFatal = 1; |
360 |
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simError(); |
361 |
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} |
362 |
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simnfo->box_x = the_globals->getBoxX(); |
363 |
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364 |
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if( !the_globals->haveBoxY() ){ |
365 |
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sprintf( painCave.errMsg, |
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"SimSetup error, no periodic BoxY size given.\n" ); |
367 |
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painCave.isFatal = 1; |
368 |
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simError(); |
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} |
370 |
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simnfo->box_y = the_globals->getBoxY(); |
371 |
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372 |
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if( !the_globals->haveBoxZ() ){ |
373 |
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sprintf( painCave.errMsg, |
374 |
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"SimSetup error, no periodic BoxZ size given.\n" ); |
375 |
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painCave.isFatal = 1; |
376 |
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simError(); |
377 |
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} |
378 |
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simnfo->box_z = the_globals->getBoxZ(); |
379 |
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} |
380 |
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381 |
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#ifdef IS_MPI |
382 |
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strcpy( checkPointMsg, "Box size set up" ); |
383 |
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MPIcheckPoint(); |
384 |
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#endif // is_mpi |
385 |
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386 |
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387 |
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// initialize the arrays |
388 |
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389 |
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the_ff->setSimInfo( simnfo ); |
390 |
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391 |
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makeAtoms(); |
392 |
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// |
393 |
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if( tot_bonds ){ |
394 |
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makeBonds(); |
395 |
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} |
396 |
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397 |
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if( tot_bends ){ |
398 |
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makeBends(); |
399 |
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} |
400 |
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|
|
401 |
|
|
if( tot_torsions ){ |
402 |
|
|
makeTorsions(); |
403 |
|
|
} |
404 |
|
|
|
405 |
|
|
|
406 |
|
|
|
407 |
|
|
|
408 |
|
|
|
409 |
|
|
|
410 |
|
|
if( the_globals->haveInitialConfig() ){ |
411 |
|
|
|
412 |
|
|
InitializeFromFile* fileInit; |
413 |
|
|
#ifdef IS_MPI // is_mpi |
414 |
|
|
if( worldRank == 0 ){ |
415 |
|
|
#endif //is_mpi |
416 |
|
|
fileInit = new InitializeFromFile( the_globals->getInitialConfig() ); |
417 |
|
|
#ifdef IS_MPI |
418 |
|
|
}else fileInit = new InitializeFromFile( NULL ); |
419 |
|
|
#endif |
420 |
|
|
fileInit->read_xyz( simnfo ); // default velocities on |
421 |
|
|
|
422 |
|
|
delete fileInit; |
423 |
|
|
} |
424 |
|
|
else{ |
425 |
|
|
|
426 |
|
|
#ifdef IS_MPI |
427 |
|
|
|
428 |
|
|
// no init from bass |
429 |
|
|
|
430 |
|
|
sprintf( painCave.errMsg, |
431 |
|
|
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
432 |
|
|
painCave.isFatal; |
433 |
|
|
simError(); |
434 |
|
|
|
435 |
|
|
#else |
436 |
|
|
|
437 |
|
|
initFromBass(); |
438 |
|
|
|
439 |
|
|
|
440 |
|
|
#endif |
441 |
|
|
} |
442 |
|
|
|
443 |
|
|
#ifdef IS_MPI |
444 |
|
|
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
445 |
|
|
MPIcheckPoint(); |
446 |
|
|
#endif // is_mpi |
447 |
|
|
|
448 |
|
|
|
449 |
|
|
|
450 |
|
|
|
451 |
|
|
|
452 |
|
|
|
453 |
|
|
|
454 |
|
|
#ifdef IS_MPI |
455 |
|
|
if( worldRank == 0 ){ |
456 |
|
|
#endif // is_mpi |
457 |
|
|
|
458 |
|
|
if( the_globals->haveFinalConfig() ){ |
459 |
|
|
strcpy( simnfo->finalName, the_globals->getFinalConfig() ); |
460 |
|
|
} |
461 |
|
|
else{ |
462 |
|
|
strcpy( simnfo->finalName, inFileName ); |
463 |
|
|
char* endTest; |
464 |
|
|
int nameLength = strlen( simnfo->finalName ); |
465 |
|
|
endTest = &(simnfo->finalName[nameLength - 5]); |
466 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
467 |
|
|
strcpy( endTest, ".eor" ); |
468 |
|
|
} |
469 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
470 |
|
|
strcpy( endTest, ".eor" ); |
471 |
|
|
} |
472 |
|
|
else{ |
473 |
|
|
endTest = &(simnfo->finalName[nameLength - 4]); |
474 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
475 |
|
|
strcpy( endTest, ".eor" ); |
476 |
|
|
} |
477 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
478 |
|
|
strcpy( endTest, ".eor" ); |
479 |
|
|
} |
480 |
|
|
else{ |
481 |
|
|
strcat( simnfo->finalName, ".eor" ); |
482 |
|
|
} |
483 |
|
|
} |
484 |
|
|
} |
485 |
|
|
|
486 |
|
|
// make the sample and status out names |
487 |
|
|
|
488 |
|
|
strcpy( simnfo->sampleName, inFileName ); |
489 |
|
|
char* endTest; |
490 |
|
|
int nameLength = strlen( simnfo->sampleName ); |
491 |
|
|
endTest = &(simnfo->sampleName[nameLength - 5]); |
492 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
493 |
|
|
strcpy( endTest, ".dump" ); |
494 |
|
|
} |
495 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
496 |
|
|
strcpy( endTest, ".dump" ); |
497 |
|
|
} |
498 |
|
|
else{ |
499 |
|
|
endTest = &(simnfo->sampleName[nameLength - 4]); |
500 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
501 |
|
|
strcpy( endTest, ".dump" ); |
502 |
|
|
} |
503 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
504 |
|
|
strcpy( endTest, ".dump" ); |
505 |
|
|
} |
506 |
|
|
else{ |
507 |
|
|
strcat( simnfo->sampleName, ".dump" ); |
508 |
|
|
} |
509 |
|
|
} |
510 |
|
|
|
511 |
|
|
strcpy( simnfo->statusName, inFileName ); |
512 |
|
|
nameLength = strlen( simnfo->statusName ); |
513 |
|
|
endTest = &(simnfo->statusName[nameLength - 5]); |
514 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
515 |
|
|
strcpy( endTest, ".stat" ); |
516 |
|
|
} |
517 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
518 |
|
|
strcpy( endTest, ".stat" ); |
519 |
|
|
} |
520 |
|
|
else{ |
521 |
|
|
endTest = &(simnfo->statusName[nameLength - 4]); |
522 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
523 |
|
|
strcpy( endTest, ".stat" ); |
524 |
|
|
} |
525 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
526 |
|
|
strcpy( endTest, ".stat" ); |
527 |
|
|
} |
528 |
|
|
else{ |
529 |
|
|
strcat( simnfo->statusName, ".stat" ); |
530 |
|
|
} |
531 |
|
|
} |
532 |
|
|
|
533 |
|
|
#ifdef IS_MPI |
534 |
|
|
} |
535 |
|
|
#endif // is_mpi |
536 |
|
|
|
537 |
|
|
// set the status, sample, and themal kick times |
538 |
|
|
|
539 |
|
|
if( the_globals->haveSampleTime() ){ |
540 |
|
|
simnfo->sampleTime = the_globals->getSampleTime(); |
541 |
|
|
simnfo->statusTime = simnfo->sampleTime; |
542 |
|
|
simnfo->thermalTime = simnfo->sampleTime; |
543 |
|
|
} |
544 |
|
|
else{ |
545 |
|
|
simnfo->sampleTime = the_globals->getRunTime(); |
546 |
|
|
simnfo->statusTime = simnfo->sampleTime; |
547 |
|
|
simnfo->thermalTime = simnfo->sampleTime; |
548 |
|
|
} |
549 |
|
|
|
550 |
|
|
if( the_globals->haveStatusTime() ){ |
551 |
|
|
simnfo->statusTime = the_globals->getStatusTime(); |
552 |
|
|
} |
553 |
|
|
|
554 |
|
|
if( the_globals->haveThermalTime() ){ |
555 |
|
|
simnfo->thermalTime = the_globals->getThermalTime(); |
556 |
|
|
} |
557 |
|
|
|
558 |
|
|
// check for the temperature set flag |
559 |
|
|
|
560 |
|
|
if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); |
561 |
|
|
|
562 |
|
|
|
563 |
|
|
// // make the longe range forces and the integrator |
564 |
|
|
|
565 |
|
|
// new AllLong( simnfo ); |
566 |
|
|
|
567 |
|
|
if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff ); |
568 |
|
|
if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff ); |
569 |
|
|
if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); |
570 |
|
|
if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); |
571 |
|
|
|
572 |
|
|
} |
573 |
|
|
|
574 |
|
|
void SimSetup::makeAtoms( void ){ |
575 |
|
|
|
576 |
|
|
int i, j, k, index; |
577 |
|
|
double ux, uy, uz, uSqr, u; |
578 |
|
|
AtomStamp* current_atom; |
579 |
|
|
DirectionalAtom* dAtom; |
580 |
|
|
int molIndex, molStart, molEnd, nMemb, lMolIndex; |
581 |
|
|
|
582 |
|
|
lMolIndex = 0; |
583 |
|
|
molIndex = 0; |
584 |
|
|
index = 0; |
585 |
|
|
for( i=0; i<n_components; i++ ){ |
586 |
|
|
|
587 |
|
|
for( j=0; j<components_nmol[i]; j++ ){ |
588 |
|
|
|
589 |
|
|
#ifdef IS_MPI |
590 |
|
|
if( mpiSim->getMyMolStart() <= molIndex && |
591 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
592 |
|
|
#endif // is_mpi |
593 |
|
|
|
594 |
|
|
molStart = index; |
595 |
|
|
nMemb = comp_stamps[i]->getNAtoms(); |
596 |
|
|
for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){ |
597 |
|
|
|
598 |
|
|
current_atom = comp_stamps[i]->getAtom( k ); |
599 |
|
|
if( current_atom->haveOrientation() ){ |
600 |
|
|
|
601 |
|
|
dAtom = new DirectionalAtom(index); |
602 |
|
|
simnfo->n_oriented++; |
603 |
|
|
the_atoms[index] = dAtom; |
604 |
|
|
|
605 |
|
|
ux = current_atom->getOrntX(); |
606 |
|
|
uy = current_atom->getOrntY(); |
607 |
|
|
uz = current_atom->getOrntZ(); |
608 |
|
|
|
609 |
|
|
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
610 |
|
|
|
611 |
|
|
u = sqrt( uSqr ); |
612 |
|
|
ux = ux / u; |
613 |
|
|
uy = uy / u; |
614 |
|
|
uz = uz / u; |
615 |
|
|
|
616 |
|
|
dAtom->setSUx( ux ); |
617 |
|
|
dAtom->setSUy( uy ); |
618 |
|
|
dAtom->setSUz( uz ); |
619 |
|
|
} |
620 |
|
|
else{ |
621 |
|
|
the_atoms[index] = new GeneralAtom(index); |
622 |
|
|
} |
623 |
|
|
the_atoms[index]->setType( current_atom->getType() ); |
624 |
|
|
the_atoms[index]->setIndex( index ); |
625 |
|
|
|
626 |
|
|
// increment the index and repeat; |
627 |
|
|
index++; |
628 |
|
|
} |
629 |
|
|
|
630 |
|
|
molEnd = index -1; |
631 |
|
|
the_molecules[lMolIndex].setNMembers( nMemb ); |
632 |
|
|
the_molecules[lMolIndex].setStartAtom( molStart ); |
633 |
|
|
the_molecules[lMolIndex].setEndAtom( molEnd ); |
634 |
|
|
the_molecules[lMolIndex].setStampID( i ); |
635 |
|
|
lMolIndex++; |
636 |
|
|
|
637 |
|
|
#ifdef IS_MPI |
638 |
|
|
} |
639 |
|
|
#endif //is_mpi |
640 |
|
|
|
641 |
|
|
molIndex++; |
642 |
|
|
} |
643 |
|
|
} |
644 |
|
|
|
645 |
|
|
#ifdef IS_MPI |
646 |
|
|
for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] ); |
647 |
|
|
|
648 |
|
|
delete[] globalIndex; |
649 |
|
|
|
650 |
|
|
mpiSim->mpiRefresh(); |
651 |
|
|
#endif //IS_MPI |
652 |
|
|
|
653 |
|
|
the_ff->initializeAtoms(); |
654 |
|
|
} |
655 |
|
|
|
656 |
|
|
void SimSetup::makeBonds( void ){ |
657 |
|
|
|
658 |
|
|
int i, j, k, index, offset, molIndex; |
659 |
|
|
bond_pair* the_bonds; |
660 |
|
|
BondStamp* current_bond; |
661 |
|
|
|
662 |
|
|
the_bonds = new bond_pair[tot_bonds]; |
663 |
|
|
index = 0; |
664 |
|
|
offset = 0; |
665 |
|
|
molIndex = 0; |
666 |
|
|
|
667 |
|
|
for( i=0; i<n_components; i++ ){ |
668 |
|
|
|
669 |
|
|
for( j=0; j<components_nmol[i]; j++ ){ |
670 |
|
|
|
671 |
|
|
#ifdef IS_MPI |
672 |
|
|
if( mpiSim->getMyMolStart() <= molIndex && |
673 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
674 |
|
|
#endif // is_mpi |
675 |
|
|
|
676 |
|
|
for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){ |
677 |
|
|
|
678 |
|
|
current_bond = comp_stamps[i]->getBond( k ); |
679 |
|
|
the_bonds[index].a = current_bond->getA() + offset; |
680 |
|
|
the_bonds[index].b = current_bond->getB() + offset; |
681 |
|
|
|
682 |
|
|
the_excludes[index].i = the_bonds[index].a; |
683 |
|
|
the_excludes[index].j = the_bonds[index].b; |
684 |
|
|
|
685 |
|
|
// increment the index and repeat; |
686 |
|
|
index++; |
687 |
|
|
} |
688 |
|
|
offset += comp_stamps[i]->getNAtoms(); |
689 |
|
|
|
690 |
|
|
#ifdef IS_MPI |
691 |
|
|
} |
692 |
|
|
#endif //is_mpi |
693 |
|
|
|
694 |
|
|
molIndex++; |
695 |
|
|
} |
696 |
|
|
} |
697 |
|
|
|
698 |
|
|
the_ff->initializeBonds( the_bonds ); |
699 |
|
|
} |
700 |
|
|
|
701 |
|
|
void SimSetup::makeBends( void ){ |
702 |
|
|
|
703 |
|
|
int i, j, k, index, offset, molIndex; |
704 |
|
|
bend_set* the_bends; |
705 |
|
|
BendStamp* current_bend; |
706 |
|
|
|
707 |
|
|
the_bends = new bend_set[tot_bends]; |
708 |
|
|
index = 0; |
709 |
|
|
offset = 0; |
710 |
|
|
molIndex = 0; |
711 |
|
|
for( i=0; i<n_components; i++ ){ |
712 |
|
|
|
713 |
|
|
for( j=0; j<components_nmol[i]; j++ ){ |
714 |
|
|
|
715 |
|
|
#ifdef IS_MPI |
716 |
|
|
if( mpiSim->getMyMolStart() <= molIndex && |
717 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
718 |
|
|
#endif // is_mpi |
719 |
|
|
|
720 |
|
|
for( k=0; k<comp_stamps[i]->getNBends(); k++ ){ |
721 |
|
|
|
722 |
|
|
current_bend = comp_stamps[i]->getBend( k ); |
723 |
|
|
the_bends[index].a = current_bend->getA() + offset; |
724 |
|
|
the_bends[index].b = current_bend->getB() + offset; |
725 |
|
|
the_bends[index].c = current_bend->getC() + offset; |
726 |
|
|
|
727 |
|
|
the_excludes[index + tot_bonds].i = the_bends[index].a; |
728 |
|
|
the_excludes[index + tot_bonds].j = the_bends[index].c; |
729 |
|
|
|
730 |
|
|
// increment the index and repeat; |
731 |
|
|
index++; |
732 |
|
|
} |
733 |
|
|
offset += comp_stamps[i]->getNAtoms(); |
734 |
|
|
|
735 |
|
|
#ifdef IS_MPI |
736 |
|
|
} |
737 |
|
|
#endif //is_mpi |
738 |
|
|
|
739 |
|
|
molIndex++; |
740 |
|
|
} |
741 |
|
|
} |
742 |
|
|
|
743 |
|
|
the_ff->initializeBends( the_bends ); |
744 |
|
|
} |
745 |
|
|
|
746 |
|
|
void SimSetup::makeTorsions( void ){ |
747 |
|
|
|
748 |
|
|
int i, j, k, index, offset, molIndex; |
749 |
|
|
torsion_set* the_torsions; |
750 |
|
|
TorsionStamp* current_torsion; |
751 |
|
|
|
752 |
|
|
the_torsions = new torsion_set[tot_torsions]; |
753 |
|
|
index = 0; |
754 |
|
|
offset = 0; |
755 |
|
|
molIndex = 0; |
756 |
|
|
for( i=0; i<n_components; i++ ){ |
757 |
|
|
|
758 |
|
|
for( j=0; j<components_nmol[i]; j++ ){ |
759 |
|
|
|
760 |
|
|
#ifdef IS_MPI |
761 |
|
|
if( mpiSim->getMyMolStart() <= molIndex && |
762 |
|
|
molIndex <= mpiSim->getMyMolEnd() ){ |
763 |
|
|
#endif // is_mpi |
764 |
|
|
|
765 |
|
|
for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){ |
766 |
|
|
|
767 |
|
|
current_torsion = comp_stamps[i]->getTorsion( k ); |
768 |
|
|
the_torsions[index].a = current_torsion->getA() + offset; |
769 |
|
|
the_torsions[index].b = current_torsion->getB() + offset; |
770 |
|
|
the_torsions[index].c = current_torsion->getC() + offset; |
771 |
|
|
the_torsions[index].d = current_torsion->getD() + offset; |
772 |
|
|
|
773 |
|
|
the_excludes[index + tot_bonds + tot_bends].i = the_torsions[index].a; |
774 |
|
|
the_excludes[index + tot_bonds + tot_bends].j = the_torsions[index].d; |
775 |
|
|
|
776 |
|
|
// increment the index and repeat; |
777 |
|
|
index++; |
778 |
|
|
} |
779 |
|
|
offset += comp_stamps[i]->getNAtoms(); |
780 |
|
|
|
781 |
|
|
#ifdef IS_MPI |
782 |
|
|
} |
783 |
|
|
#endif //is_mpi |
784 |
|
|
|
785 |
|
|
molIndex++; |
786 |
|
|
} |
787 |
|
|
} |
788 |
|
|
|
789 |
|
|
the_ff->initializeTorsions( the_torsions ); |
790 |
|
|
} |
791 |
|
|
|
792 |
|
|
void SimSetup::initFromBass( void ){ |
793 |
|
|
|
794 |
|
|
int i, j, k; |
795 |
|
|
int n_cells; |
796 |
|
|
double cellx, celly, cellz; |
797 |
|
|
double temp1, temp2, temp3; |
798 |
|
|
int n_per_extra; |
799 |
|
|
int n_extra; |
800 |
|
|
int have_extra, done; |
801 |
|
|
|
802 |
|
|
temp1 = (double)tot_nmol / 4.0; |
803 |
|
|
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
804 |
|
|
temp3 = ceil( temp2 ); |
805 |
|
|
|
806 |
|
|
have_extra =0; |
807 |
|
|
if( temp2 < temp3 ){ // we have a non-complete lattice |
808 |
|
|
have_extra =1; |
809 |
|
|
|
810 |
|
|
n_cells = (int)temp3 - 1; |
811 |
|
|
cellx = simnfo->box_x / temp3; |
812 |
|
|
celly = simnfo->box_y / temp3; |
813 |
|
|
cellz = simnfo->box_z / temp3; |
814 |
|
|
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
815 |
|
|
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
816 |
|
|
n_per_extra = (int)ceil( temp1 ); |
817 |
|
|
|
818 |
|
|
if( n_per_extra > 4){ |
819 |
|
|
sprintf( painCave.errMsg, |
820 |
|
|
"SimSetup error. There has been an error in constructing" |
821 |
|
|
" the non-complete lattice.\n" ); |
822 |
|
|
painCave.isFatal = 1; |
823 |
|
|
simError(); |
824 |
|
|
} |
825 |
|
|
} |
826 |
|
|
else{ |
827 |
|
|
n_cells = (int)temp3; |
828 |
|
|
cellx = simnfo->box_x / temp3; |
829 |
|
|
celly = simnfo->box_y / temp3; |
830 |
|
|
cellz = simnfo->box_z / temp3; |
831 |
|
|
} |
832 |
|
|
|
833 |
|
|
current_mol = 0; |
834 |
|
|
current_comp_mol = 0; |
835 |
|
|
current_comp = 0; |
836 |
|
|
current_atom_ndx = 0; |
837 |
|
|
|
838 |
|
|
for( i=0; i < n_cells ; i++ ){ |
839 |
|
|
for( j=0; j < n_cells; j++ ){ |
840 |
|
|
for( k=0; k < n_cells; k++ ){ |
841 |
|
|
|
842 |
|
|
makeElement( i * cellx, |
843 |
|
|
j * celly, |
844 |
|
|
k * cellz ); |
845 |
|
|
|
846 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
847 |
|
|
j * celly + 0.5 * celly, |
848 |
|
|
k * cellz ); |
849 |
|
|
|
850 |
|
|
makeElement( i * cellx, |
851 |
|
|
j * celly + 0.5 * celly, |
852 |
|
|
k * cellz + 0.5 * cellz ); |
853 |
|
|
|
854 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
855 |
|
|
j * celly, |
856 |
|
|
k * cellz + 0.5 * cellz ); |
857 |
|
|
} |
858 |
|
|
} |
859 |
|
|
} |
860 |
|
|
|
861 |
|
|
if( have_extra ){ |
862 |
|
|
done = 0; |
863 |
|
|
|
864 |
|
|
int start_ndx; |
865 |
|
|
for( i=0; i < (n_cells+1) && !done; i++ ){ |
866 |
|
|
for( j=0; j < (n_cells+1) && !done; j++ ){ |
867 |
|
|
|
868 |
|
|
if( i < n_cells ){ |
869 |
|
|
|
870 |
|
|
if( j < n_cells ){ |
871 |
|
|
start_ndx = n_cells; |
872 |
|
|
} |
873 |
|
|
else start_ndx = 0; |
874 |
|
|
} |
875 |
|
|
else start_ndx = 0; |
876 |
|
|
|
877 |
|
|
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
878 |
|
|
|
879 |
|
|
makeElement( i * cellx, |
880 |
|
|
j * celly, |
881 |
|
|
k * cellz ); |
882 |
|
|
done = ( current_mol >= tot_nmol ); |
883 |
|
|
|
884 |
|
|
if( !done && n_per_extra > 1 ){ |
885 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
886 |
|
|
j * celly + 0.5 * celly, |
887 |
|
|
k * cellz ); |
888 |
|
|
done = ( current_mol >= tot_nmol ); |
889 |
|
|
} |
890 |
|
|
|
891 |
|
|
if( !done && n_per_extra > 2){ |
892 |
|
|
makeElement( i * cellx, |
893 |
|
|
j * celly + 0.5 * celly, |
894 |
|
|
k * cellz + 0.5 * cellz ); |
895 |
|
|
done = ( current_mol >= tot_nmol ); |
896 |
|
|
} |
897 |
|
|
|
898 |
|
|
if( !done && n_per_extra > 3){ |
899 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
900 |
|
|
j * celly, |
901 |
|
|
k * cellz + 0.5 * cellz ); |
902 |
|
|
done = ( current_mol >= tot_nmol ); |
903 |
|
|
} |
904 |
|
|
} |
905 |
|
|
} |
906 |
|
|
} |
907 |
|
|
} |
908 |
|
|
|
909 |
|
|
|
910 |
|
|
for( i=0; i<simnfo->n_atoms; i++ ){ |
911 |
|
|
simnfo->atoms[i]->set_vx( 0.0 ); |
912 |
|
|
simnfo->atoms[i]->set_vy( 0.0 ); |
913 |
|
|
simnfo->atoms[i]->set_vz( 0.0 ); |
914 |
|
|
} |
915 |
|
|
} |
916 |
|
|
|
917 |
|
|
void SimSetup::makeElement( double x, double y, double z ){ |
918 |
|
|
|
919 |
|
|
int k; |
920 |
|
|
AtomStamp* current_atom; |
921 |
|
|
DirectionalAtom* dAtom; |
922 |
|
|
double rotMat[3][3]; |
923 |
|
|
|
924 |
|
|
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
925 |
|
|
|
926 |
|
|
current_atom = comp_stamps[current_comp]->getAtom( k ); |
927 |
|
|
if( !current_atom->havePosition() ){ |
928 |
|
|
sprintf( painCave.errMsg, |
929 |
|
|
"SimSetup:initFromBass error.\n" |
930 |
|
|
"\tComponent %s, atom %s does not have a position specified.\n" |
931 |
|
|
"\tThe initialization routine is unable to give a start" |
932 |
|
|
" position.\n", |
933 |
|
|
comp_stamps[current_comp]->getID(), |
934 |
|
|
current_atom->getType() ); |
935 |
|
|
painCave.isFatal = 1; |
936 |
|
|
simError(); |
937 |
|
|
} |
938 |
|
|
|
939 |
|
|
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
940 |
|
|
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
941 |
|
|
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
942 |
|
|
|
943 |
|
|
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
944 |
|
|
|
945 |
|
|
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
946 |
|
|
|
947 |
|
|
rotMat[0][0] = 1.0; |
948 |
|
|
rotMat[0][1] = 0.0; |
949 |
|
|
rotMat[0][2] = 0.0; |
950 |
|
|
|
951 |
|
|
rotMat[1][0] = 0.0; |
952 |
|
|
rotMat[1][1] = 1.0; |
953 |
|
|
rotMat[1][2] = 0.0; |
954 |
|
|
|
955 |
|
|
rotMat[2][0] = 0.0; |
956 |
|
|
rotMat[2][1] = 0.0; |
957 |
|
|
rotMat[2][2] = 1.0; |
958 |
|
|
|
959 |
|
|
dAtom->setA( rotMat ); |
960 |
|
|
} |
961 |
|
|
|
962 |
|
|
current_atom_ndx++; |
963 |
|
|
} |
964 |
|
|
|
965 |
|
|
current_mol++; |
966 |
|
|
current_comp_mol++; |
967 |
|
|
|
968 |
|
|
if( current_comp_mol >= components_nmol[current_comp] ){ |
969 |
|
|
|
970 |
|
|
current_comp_mol = 0; |
971 |
|
|
current_comp++; |
972 |
|
|
} |
973 |
|
|
} |