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mmeineke |
377 |
#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 "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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mmeineke |
557 |
// some defines for ensemble and Forcefield cases |
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mmeineke |
582 |
#define NVE_ENS 0 |
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#define NVT_ENS 1 |
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gezelter |
580 |
#define NPTi_ENS 2 |
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#define NPTf_ENS 3 |
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mmeineke |
557 |
|
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mmeineke |
582 |
|
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mmeineke |
557 |
#define FF_DUFF 0 |
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#define FF_LJ 1 |
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mmeineke |
377 |
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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gezelter |
490 |
int i, j, k, globalAtomIndex; |
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mmeineke |
557 |
|
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int ensembleCase; |
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int ffCase; |
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ensembleCase = -1; |
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ffCase = -1; |
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mmeineke |
377 |
|
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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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gezelter |
466 |
|
102 |
mmeineke |
561 |
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
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mmeineke |
557 |
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
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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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// get the ensemble: |
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mmeineke |
377 |
strcpy( ensemble, the_globals->getEnsemble() ); |
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gezelter |
481 |
|
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mmeineke |
561 |
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
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else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
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gezelter |
580 |
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
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ensembleCase = NPTi_ENS; |
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else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
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mmeineke |
557 |
else{ |
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gezelter |
466 |
sprintf( painCave.errMsg, |
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"SimSetup Warning. Unrecognized Ensemble -> %s, " |
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"reverting to NVE for this simulation.\n", |
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ensemble ); |
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painCave.isFatal = 0; |
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simError(); |
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strcpy( ensemble, "NVE" ); |
128 |
mmeineke |
557 |
ensembleCase = NVE_ENS; |
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gezelter |
466 |
} |
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mmeineke |
377 |
strcpy( simnfo->ensemble, ensemble ); |
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mmeineke |
557 |
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// if( !strcasecmp( ensemble, "NPT" ) ) { |
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// the_extendedsystem = new ExtendedSystem( simnfo ); |
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// the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
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// if (the_globals->haveTargetPressure()) |
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// the_extendedsystem->setTargetPressure(the_globals->getTargetPressure()); |
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// else { |
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// sprintf( painCave.errMsg, |
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// "SimSetup error: If you use the constant pressure\n" |
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// " ensemble, you must set targetPressure.\n" |
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// " This was found in the BASS file.\n"); |
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// painCave.isFatal = 1; |
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// simError(); |
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// } |
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// if (the_globals->haveTauThermostat()) |
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// the_extendedsystem->setTauThermostat(the_globals->getTauThermostat()); |
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// else if (the_globals->haveQmass()) |
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// the_extendedsystem->setQmass(the_globals->getQmass()); |
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// else { |
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// sprintf( painCave.errMsg, |
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// "SimSetup error: If you use one of the constant temperature\n" |
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// " ensembles, you must set either tauThermostat or qMass.\n" |
155 |
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// " Neither of these was found in the BASS file.\n"); |
156 |
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// painCave.isFatal = 1; |
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// simError(); |
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// } |
159 |
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160 |
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// if (the_globals->haveTauBarostat()) |
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// the_extendedsystem->setTauBarostat(the_globals->getTauBarostat()); |
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// else { |
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// sprintf( painCave.errMsg, |
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// "SimSetup error: If you use the constant pressure\n" |
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// " ensemble, you must set tauBarostat.\n" |
166 |
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// " This was found in the BASS file.\n"); |
167 |
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// painCave.isFatal = 1; |
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// simError(); |
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// } |
170 |
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// } else if ( !strcasecmp( ensemble, "NVT") ) { |
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// the_extendedsystem = new ExtendedSystem( simnfo ); |
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// the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
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// if (the_globals->haveTauThermostat()) |
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// the_extendedsystem->setTauThermostat(the_globals->getTauThermostat()); |
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// else if (the_globals->haveQmass()) |
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// the_extendedsystem->setQmass(the_globals->getQmass()); |
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// else { |
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// sprintf( painCave.errMsg, |
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// "SimSetup error: If you use one of the constant temperature\n" |
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// " ensembles, you must set either tauThermostat or qMass.\n" |
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// " Neither of these was found in the BASS file.\n"); |
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// painCave.isFatal = 1; |
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// simError(); |
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// } |
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188 |
mmeineke |
377 |
strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
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simnfo->usePBC = the_globals->getPBC(); |
190 |
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191 |
mmeineke |
469 |
int usesDipoles = 0; |
192 |
mmeineke |
557 |
switch( ffCase ){ |
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case FF_DUFF: |
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the_ff = new DUFF(); |
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mmeineke |
469 |
usesDipoles = 1; |
197 |
mmeineke |
557 |
break; |
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case FF_LJ: |
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mmeineke |
561 |
the_ff = new LJFF(); |
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mmeineke |
557 |
break; |
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default: |
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mmeineke |
377 |
sprintf( painCave.errMsg, |
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mmeineke |
557 |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
206 |
mmeineke |
377 |
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 |
214 |
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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]; |
219 |
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220 |
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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 |
222 |
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// given in each component |
223 |
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224 |
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tot_nmol = 0; |
225 |
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for( i=0; i<n_components; i++ ){ |
226 |
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227 |
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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; |
233 |
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simError(); |
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} |
235 |
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236 |
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tot_nmol += the_components[i]->getNMol(); |
237 |
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components_nmol[i] = the_components[i]->getNMol(); |
238 |
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} |
239 |
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} |
240 |
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else{ |
241 |
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sprintf( painCave.errMsg, |
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"SimSetup error.\n" |
243 |
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"\tSorry, the ability to specify total" |
244 |
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" nMols and then give molfractions in the components\n" |
245 |
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"\tis not currently supported." |
246 |
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" Please give nMol in the components.\n" ); |
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painCave.isFatal = 1; |
248 |
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simError(); |
249 |
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250 |
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251 |
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// tot_nmol = the_globals->getNMol(); |
252 |
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253 |
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// //we have the total number of molecules, now we check for molfractions |
254 |
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// for( i=0; i<n_components; i++ ){ |
255 |
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256 |
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// if( !the_components[i]->haveMolFraction() ){ |
257 |
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258 |
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// if( !the_components[i]->haveNMol() ){ |
259 |
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// //we have a problem |
260 |
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// std::cerr << "SimSetup error. Neither molFraction nor " |
261 |
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// << " nMol was given in component |
262 |
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263 |
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} |
264 |
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265 |
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#ifdef IS_MPI |
266 |
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strcpy( checkPointMsg, "Have the number of components" ); |
267 |
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MPIcheckPoint(); |
268 |
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#endif // is_mpi |
269 |
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270 |
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// make an array of molecule stamps that match the components used. |
271 |
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// also extract the used stamps out into a separate linked list |
272 |
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273 |
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simnfo->nComponents = n_components; |
274 |
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simnfo->componentsNmol = components_nmol; |
275 |
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simnfo->compStamps = comp_stamps; |
276 |
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simnfo->headStamp = new LinkedMolStamp(); |
277 |
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278 |
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char* id; |
279 |
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LinkedMolStamp* headStamp = simnfo->headStamp; |
280 |
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LinkedMolStamp* currentStamp = NULL; |
281 |
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for( i=0; i<n_components; i++ ){ |
282 |
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283 |
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id = the_components[i]->getType(); |
284 |
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comp_stamps[i] = NULL; |
285 |
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286 |
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// check to make sure the component isn't already in the list |
287 |
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288 |
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comp_stamps[i] = headStamp->match( id ); |
289 |
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if( comp_stamps[i] == NULL ){ |
290 |
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291 |
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// extract the component from the list; |
292 |
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293 |
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currentStamp = the_stamps->extractMolStamp( id ); |
294 |
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if( currentStamp == NULL ){ |
295 |
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sprintf( painCave.errMsg, |
296 |
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"SimSetup error: Component \"%s\" was not found in the " |
297 |
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"list of declared molecules\n", |
298 |
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id ); |
299 |
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painCave.isFatal = 1; |
300 |
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simError(); |
301 |
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} |
302 |
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303 |
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headStamp->add( currentStamp ); |
304 |
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comp_stamps[i] = headStamp->match( id ); |
305 |
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} |
306 |
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} |
307 |
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308 |
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#ifdef IS_MPI |
309 |
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strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
310 |
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MPIcheckPoint(); |
311 |
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#endif // is_mpi |
312 |
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313 |
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314 |
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315 |
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316 |
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// caclulate the number of atoms, bonds, bends and torsions |
317 |
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318 |
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tot_atoms = 0; |
319 |
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tot_bonds = 0; |
320 |
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tot_bends = 0; |
321 |
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tot_torsions = 0; |
322 |
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for( i=0; i<n_components; i++ ){ |
323 |
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324 |
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tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
325 |
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tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
326 |
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tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
327 |
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tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
328 |
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} |
329 |
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330 |
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tot_SRI = tot_bonds + tot_bends + tot_torsions; |
331 |
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332 |
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simnfo->n_atoms = tot_atoms; |
333 |
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simnfo->n_bonds = tot_bonds; |
334 |
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simnfo->n_bends = tot_bends; |
335 |
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simnfo->n_torsions = tot_torsions; |
336 |
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simnfo->n_SRI = tot_SRI; |
337 |
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simnfo->n_mol = tot_nmol; |
338 |
mmeineke |
491 |
|
339 |
gezelter |
490 |
simnfo->molMembershipArray = new int[tot_atoms]; |
340 |
mmeineke |
377 |
|
341 |
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#ifdef IS_MPI |
342 |
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343 |
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// divide the molecules among processors here. |
344 |
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345 |
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mpiSim = new mpiSimulation( simnfo ); |
346 |
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347 |
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globalIndex = mpiSim->divideLabor(); |
348 |
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349 |
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// set up the local variables |
350 |
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351 |
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int localMol, allMol; |
352 |
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int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
353 |
mmeineke |
422 |
|
354 |
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int* mol2proc = mpiSim->getMolToProcMap(); |
355 |
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int* molCompType = mpiSim->getMolComponentType(); |
356 |
mmeineke |
377 |
|
357 |
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allMol = 0; |
358 |
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localMol = 0; |
359 |
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local_atoms = 0; |
360 |
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local_bonds = 0; |
361 |
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local_bends = 0; |
362 |
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local_torsions = 0; |
363 |
gezelter |
490 |
globalAtomIndex = 0; |
364 |
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365 |
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366 |
mmeineke |
377 |
for( i=0; i<n_components; i++ ){ |
367 |
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368 |
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for( j=0; j<components_nmol[i]; j++ ){ |
369 |
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370 |
mmeineke |
487 |
if( mol2proc[allMol] == worldRank ){ |
371 |
mmeineke |
377 |
|
372 |
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local_atoms += comp_stamps[i]->getNAtoms(); |
373 |
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local_bonds += comp_stamps[i]->getNBonds(); |
374 |
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local_bends += comp_stamps[i]->getNBends(); |
375 |
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local_torsions += comp_stamps[i]->getNTorsions(); |
376 |
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localMol++; |
377 |
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} |
378 |
gezelter |
490 |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
379 |
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simnfo->molMembershipArray[globalAtomIndex] = allMol; |
380 |
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globalAtomIndex++; |
381 |
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} |
382 |
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383 |
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|
allMol++; |
384 |
mmeineke |
377 |
} |
385 |
|
|
} |
386 |
|
|
local_SRI = local_bonds + local_bends + local_torsions; |
387 |
|
|
|
388 |
|
|
simnfo->n_atoms = mpiSim->getMyNlocal(); |
389 |
|
|
|
390 |
|
|
if( local_atoms != simnfo->n_atoms ){ |
391 |
|
|
sprintf( painCave.errMsg, |
392 |
|
|
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
393 |
mmeineke |
422 |
" localAtom (%d) are not equal.\n", |
394 |
mmeineke |
377 |
simnfo->n_atoms, |
395 |
|
|
local_atoms ); |
396 |
|
|
painCave.isFatal = 1; |
397 |
|
|
simError(); |
398 |
|
|
} |
399 |
|
|
|
400 |
|
|
simnfo->n_bonds = local_bonds; |
401 |
|
|
simnfo->n_bends = local_bends; |
402 |
|
|
simnfo->n_torsions = local_torsions; |
403 |
|
|
simnfo->n_SRI = local_SRI; |
404 |
|
|
simnfo->n_mol = localMol; |
405 |
|
|
|
406 |
|
|
strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
407 |
|
|
MPIcheckPoint(); |
408 |
|
|
|
409 |
|
|
|
410 |
|
|
#endif // is_mpi |
411 |
|
|
|
412 |
|
|
|
413 |
|
|
// create the atom and short range interaction arrays |
414 |
|
|
|
415 |
|
|
Atom::createArrays(simnfo->n_atoms); |
416 |
|
|
the_atoms = new Atom*[simnfo->n_atoms]; |
417 |
|
|
the_molecules = new Molecule[simnfo->n_mol]; |
418 |
mmeineke |
422 |
int molIndex; |
419 |
mmeineke |
377 |
|
420 |
mmeineke |
422 |
// initialize the molecule's stampID's |
421 |
mmeineke |
377 |
|
422 |
mmeineke |
422 |
#ifdef IS_MPI |
423 |
|
|
|
424 |
|
|
|
425 |
|
|
molIndex = 0; |
426 |
|
|
for(i=0; i<mpiSim->getTotNmol(); i++){ |
427 |
|
|
|
428 |
|
|
if(mol2proc[i] == worldRank ){ |
429 |
|
|
the_molecules[molIndex].setStampID( molCompType[i] ); |
430 |
chuckv |
438 |
the_molecules[molIndex].setMyIndex( molIndex ); |
431 |
mmeineke |
489 |
the_molecules[molIndex].setGlobalIndex( i ); |
432 |
mmeineke |
422 |
molIndex++; |
433 |
|
|
} |
434 |
|
|
} |
435 |
|
|
|
436 |
|
|
#else // is_mpi |
437 |
|
|
|
438 |
|
|
molIndex = 0; |
439 |
gezelter |
490 |
globalAtomIndex = 0; |
440 |
mmeineke |
422 |
for(i=0; i<n_components; i++){ |
441 |
|
|
for(j=0; j<components_nmol[i]; j++ ){ |
442 |
|
|
the_molecules[molIndex].setStampID( i ); |
443 |
chuckv |
438 |
the_molecules[molIndex].setMyIndex( molIndex ); |
444 |
mmeineke |
489 |
the_molecules[molIndex].setGlobalIndex( molIndex ); |
445 |
gezelter |
490 |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
446 |
|
|
simnfo->molMembershipArray[globalAtomIndex] = molIndex; |
447 |
|
|
globalAtomIndex++; |
448 |
|
|
} |
449 |
mmeineke |
422 |
molIndex++; |
450 |
|
|
} |
451 |
|
|
} |
452 |
|
|
|
453 |
|
|
|
454 |
|
|
#endif // is_mpi |
455 |
|
|
|
456 |
|
|
|
457 |
mmeineke |
377 |
if( simnfo->n_SRI ){ |
458 |
mmeineke |
431 |
|
459 |
mmeineke |
412 |
Exclude::createArray(simnfo->n_SRI); |
460 |
|
|
the_excludes = new Exclude*[simnfo->n_SRI]; |
461 |
mmeineke |
431 |
for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
462 |
mmeineke |
377 |
simnfo->globalExcludes = new int; |
463 |
chuckv |
438 |
simnfo->n_exclude = simnfo->n_SRI; |
464 |
mmeineke |
377 |
} |
465 |
|
|
else{ |
466 |
|
|
|
467 |
mmeineke |
412 |
Exclude::createArray( 1 ); |
468 |
|
|
the_excludes = new Exclude*; |
469 |
|
|
the_excludes[0] = new Exclude(0); |
470 |
|
|
the_excludes[0]->setPair( 0,0 ); |
471 |
mmeineke |
377 |
simnfo->globalExcludes = new int; |
472 |
|
|
simnfo->globalExcludes[0] = 0; |
473 |
mmeineke |
412 |
simnfo->n_exclude = 0; |
474 |
mmeineke |
377 |
} |
475 |
|
|
|
476 |
|
|
// set the arrays into the SimInfo object |
477 |
|
|
|
478 |
|
|
simnfo->atoms = the_atoms; |
479 |
mmeineke |
429 |
simnfo->molecules = the_molecules; |
480 |
mmeineke |
377 |
simnfo->nGlobalExcludes = 0; |
481 |
|
|
simnfo->excludes = the_excludes; |
482 |
|
|
|
483 |
|
|
|
484 |
|
|
// get some of the tricky things that may still be in the globals |
485 |
|
|
|
486 |
mmeineke |
572 |
double boxVector[3]; |
487 |
mmeineke |
377 |
if( the_globals->haveBox() ){ |
488 |
mmeineke |
572 |
boxVector[0] = the_globals->getBox(); |
489 |
|
|
boxVector[1] = the_globals->getBox(); |
490 |
|
|
boxVector[2] = the_globals->getBox(); |
491 |
|
|
|
492 |
|
|
simnfo->setBox( boxVector ); |
493 |
mmeineke |
377 |
} |
494 |
|
|
else if( the_globals->haveDensity() ){ |
495 |
|
|
|
496 |
|
|
double vol; |
497 |
|
|
vol = (double)tot_nmol / the_globals->getDensity(); |
498 |
mmeineke |
572 |
boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
499 |
|
|
boxVector[1] = boxVector[0]; |
500 |
|
|
boxVector[2] = boxVector[0]; |
501 |
|
|
|
502 |
|
|
simnfo->setBox( boxVector ); |
503 |
mmeineke |
377 |
} |
504 |
|
|
else{ |
505 |
|
|
if( !the_globals->haveBoxX() ){ |
506 |
|
|
sprintf( painCave.errMsg, |
507 |
|
|
"SimSetup error, no periodic BoxX size given.\n" ); |
508 |
|
|
painCave.isFatal = 1; |
509 |
|
|
simError(); |
510 |
|
|
} |
511 |
mmeineke |
572 |
boxVector[0] = the_globals->getBoxX(); |
512 |
mmeineke |
377 |
|
513 |
|
|
if( !the_globals->haveBoxY() ){ |
514 |
|
|
sprintf( painCave.errMsg, |
515 |
|
|
"SimSetup error, no periodic BoxY size given.\n" ); |
516 |
|
|
painCave.isFatal = 1; |
517 |
|
|
simError(); |
518 |
|
|
} |
519 |
mmeineke |
572 |
boxVector[1] = the_globals->getBoxY(); |
520 |
mmeineke |
377 |
|
521 |
|
|
if( !the_globals->haveBoxZ() ){ |
522 |
|
|
sprintf( painCave.errMsg, |
523 |
|
|
"SimSetup error, no periodic BoxZ size given.\n" ); |
524 |
|
|
painCave.isFatal = 1; |
525 |
|
|
simError(); |
526 |
|
|
} |
527 |
mmeineke |
572 |
boxVector[2] = the_globals->getBoxZ(); |
528 |
|
|
|
529 |
|
|
simnfo->setBox( boxVector ); |
530 |
mmeineke |
377 |
} |
531 |
|
|
|
532 |
|
|
#ifdef IS_MPI |
533 |
|
|
strcpy( checkPointMsg, "Box size set up" ); |
534 |
|
|
MPIcheckPoint(); |
535 |
|
|
#endif // is_mpi |
536 |
|
|
|
537 |
|
|
|
538 |
|
|
// initialize the arrays |
539 |
|
|
|
540 |
|
|
the_ff->setSimInfo( simnfo ); |
541 |
|
|
|
542 |
mmeineke |
422 |
makeMolecules(); |
543 |
mmeineke |
377 |
simnfo->identArray = new int[simnfo->n_atoms]; |
544 |
|
|
for(i=0; i<simnfo->n_atoms; i++){ |
545 |
|
|
simnfo->identArray[i] = the_atoms[i]->getIdent(); |
546 |
|
|
} |
547 |
|
|
|
548 |
gezelter |
394 |
if (the_globals->getUseRF() ) { |
549 |
|
|
simnfo->useReactionField = 1; |
550 |
|
|
|
551 |
|
|
if( !the_globals->haveECR() ){ |
552 |
|
|
sprintf( painCave.errMsg, |
553 |
|
|
"SimSetup Warning: using default value of 1/2 the smallest " |
554 |
|
|
"box length for the electrostaticCutoffRadius.\n" |
555 |
|
|
"I hope you have a very fast processor!\n"); |
556 |
|
|
painCave.isFatal = 0; |
557 |
|
|
simError(); |
558 |
|
|
double smallest; |
559 |
mmeineke |
572 |
smallest = simnfo->boxLx; |
560 |
|
|
if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy; |
561 |
|
|
if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz; |
562 |
gezelter |
394 |
simnfo->ecr = 0.5 * smallest; |
563 |
|
|
} else { |
564 |
|
|
simnfo->ecr = the_globals->getECR(); |
565 |
|
|
} |
566 |
mmeineke |
377 |
|
567 |
gezelter |
394 |
if( !the_globals->haveEST() ){ |
568 |
|
|
sprintf( painCave.errMsg, |
569 |
|
|
"SimSetup Warning: using default value of 0.05 * the " |
570 |
|
|
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
571 |
|
|
); |
572 |
|
|
painCave.isFatal = 0; |
573 |
|
|
simError(); |
574 |
|
|
simnfo->est = 0.05 * simnfo->ecr; |
575 |
|
|
} else { |
576 |
|
|
simnfo->est = the_globals->getEST(); |
577 |
|
|
} |
578 |
|
|
|
579 |
|
|
if(!the_globals->haveDielectric() ){ |
580 |
|
|
sprintf( painCave.errMsg, |
581 |
|
|
"SimSetup Error: You are trying to use Reaction Field without" |
582 |
|
|
"setting a dielectric constant!\n" |
583 |
|
|
); |
584 |
|
|
painCave.isFatal = 1; |
585 |
|
|
simError(); |
586 |
|
|
} |
587 |
|
|
simnfo->dielectric = the_globals->getDielectric(); |
588 |
|
|
} else { |
589 |
mmeineke |
469 |
if (usesDipoles) { |
590 |
gezelter |
394 |
|
591 |
|
|
if( !the_globals->haveECR() ){ |
592 |
|
|
sprintf( painCave.errMsg, |
593 |
mmeineke |
469 |
"SimSetup Warning: using default value of 1/2 the smallest " |
594 |
gezelter |
394 |
"box length for the electrostaticCutoffRadius.\n" |
595 |
|
|
"I hope you have a very fast processor!\n"); |
596 |
|
|
painCave.isFatal = 0; |
597 |
|
|
simError(); |
598 |
|
|
double smallest; |
599 |
mmeineke |
572 |
smallest = simnfo->boxLx; |
600 |
|
|
if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy; |
601 |
|
|
if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz; |
602 |
gezelter |
394 |
simnfo->ecr = 0.5 * smallest; |
603 |
|
|
} else { |
604 |
|
|
simnfo->ecr = the_globals->getECR(); |
605 |
|
|
} |
606 |
|
|
|
607 |
|
|
if( !the_globals->haveEST() ){ |
608 |
|
|
sprintf( painCave.errMsg, |
609 |
mmeineke |
469 |
"SimSetup Warning: using default value of 5%% of the " |
610 |
gezelter |
394 |
"electrostaticCutoffRadius for the " |
611 |
|
|
"electrostaticSkinThickness\n" |
612 |
|
|
); |
613 |
|
|
painCave.isFatal = 0; |
614 |
|
|
simError(); |
615 |
|
|
simnfo->est = 0.05 * simnfo->ecr; |
616 |
|
|
} else { |
617 |
|
|
simnfo->est = the_globals->getEST(); |
618 |
|
|
} |
619 |
|
|
} |
620 |
|
|
} |
621 |
mmeineke |
377 |
|
622 |
gezelter |
394 |
#ifdef IS_MPI |
623 |
|
|
strcpy( checkPointMsg, "electrostatic parameters check out" ); |
624 |
|
|
MPIcheckPoint(); |
625 |
|
|
#endif // is_mpi |
626 |
mmeineke |
377 |
|
627 |
|
|
if( the_globals->haveInitialConfig() ){ |
628 |
|
|
|
629 |
|
|
InitializeFromFile* fileInit; |
630 |
|
|
#ifdef IS_MPI // is_mpi |
631 |
|
|
if( worldRank == 0 ){ |
632 |
|
|
#endif //is_mpi |
633 |
|
|
fileInit = new InitializeFromFile( the_globals->getInitialConfig() ); |
634 |
|
|
#ifdef IS_MPI |
635 |
|
|
}else fileInit = new InitializeFromFile( NULL ); |
636 |
|
|
#endif |
637 |
|
|
fileInit->read_xyz( simnfo ); // default velocities on |
638 |
|
|
|
639 |
|
|
delete fileInit; |
640 |
|
|
} |
641 |
|
|
else{ |
642 |
|
|
|
643 |
|
|
#ifdef IS_MPI |
644 |
|
|
|
645 |
|
|
// no init from bass |
646 |
|
|
|
647 |
|
|
sprintf( painCave.errMsg, |
648 |
|
|
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
649 |
|
|
painCave.isFatal; |
650 |
|
|
simError(); |
651 |
|
|
|
652 |
|
|
#else |
653 |
|
|
|
654 |
|
|
initFromBass(); |
655 |
|
|
|
656 |
|
|
|
657 |
|
|
#endif |
658 |
|
|
} |
659 |
|
|
|
660 |
|
|
#ifdef IS_MPI |
661 |
|
|
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
662 |
|
|
MPIcheckPoint(); |
663 |
|
|
#endif // is_mpi |
664 |
|
|
|
665 |
|
|
|
666 |
|
|
|
667 |
|
|
|
668 |
|
|
|
669 |
|
|
|
670 |
|
|
|
671 |
|
|
#ifdef IS_MPI |
672 |
|
|
if( worldRank == 0 ){ |
673 |
|
|
#endif // is_mpi |
674 |
|
|
|
675 |
|
|
if( the_globals->haveFinalConfig() ){ |
676 |
|
|
strcpy( simnfo->finalName, the_globals->getFinalConfig() ); |
677 |
|
|
} |
678 |
|
|
else{ |
679 |
|
|
strcpy( simnfo->finalName, inFileName ); |
680 |
|
|
char* endTest; |
681 |
|
|
int nameLength = strlen( simnfo->finalName ); |
682 |
|
|
endTest = &(simnfo->finalName[nameLength - 5]); |
683 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
684 |
|
|
strcpy( endTest, ".eor" ); |
685 |
|
|
} |
686 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
687 |
|
|
strcpy( endTest, ".eor" ); |
688 |
|
|
} |
689 |
|
|
else{ |
690 |
|
|
endTest = &(simnfo->finalName[nameLength - 4]); |
691 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
692 |
|
|
strcpy( endTest, ".eor" ); |
693 |
|
|
} |
694 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
695 |
|
|
strcpy( endTest, ".eor" ); |
696 |
|
|
} |
697 |
|
|
else{ |
698 |
|
|
strcat( simnfo->finalName, ".eor" ); |
699 |
|
|
} |
700 |
|
|
} |
701 |
|
|
} |
702 |
|
|
|
703 |
|
|
// make the sample and status out names |
704 |
|
|
|
705 |
|
|
strcpy( simnfo->sampleName, inFileName ); |
706 |
|
|
char* endTest; |
707 |
|
|
int nameLength = strlen( simnfo->sampleName ); |
708 |
|
|
endTest = &(simnfo->sampleName[nameLength - 5]); |
709 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
710 |
|
|
strcpy( endTest, ".dump" ); |
711 |
|
|
} |
712 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
713 |
|
|
strcpy( endTest, ".dump" ); |
714 |
|
|
} |
715 |
|
|
else{ |
716 |
|
|
endTest = &(simnfo->sampleName[nameLength - 4]); |
717 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
718 |
|
|
strcpy( endTest, ".dump" ); |
719 |
|
|
} |
720 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
721 |
|
|
strcpy( endTest, ".dump" ); |
722 |
|
|
} |
723 |
|
|
else{ |
724 |
|
|
strcat( simnfo->sampleName, ".dump" ); |
725 |
|
|
} |
726 |
|
|
} |
727 |
|
|
|
728 |
|
|
strcpy( simnfo->statusName, inFileName ); |
729 |
|
|
nameLength = strlen( simnfo->statusName ); |
730 |
|
|
endTest = &(simnfo->statusName[nameLength - 5]); |
731 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
732 |
|
|
strcpy( endTest, ".stat" ); |
733 |
|
|
} |
734 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
735 |
|
|
strcpy( endTest, ".stat" ); |
736 |
|
|
} |
737 |
|
|
else{ |
738 |
|
|
endTest = &(simnfo->statusName[nameLength - 4]); |
739 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
740 |
|
|
strcpy( endTest, ".stat" ); |
741 |
|
|
} |
742 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
743 |
|
|
strcpy( endTest, ".stat" ); |
744 |
|
|
} |
745 |
|
|
else{ |
746 |
|
|
strcat( simnfo->statusName, ".stat" ); |
747 |
|
|
} |
748 |
|
|
} |
749 |
|
|
|
750 |
|
|
#ifdef IS_MPI |
751 |
|
|
} |
752 |
|
|
#endif // is_mpi |
753 |
|
|
|
754 |
|
|
// set the status, sample, and themal kick times |
755 |
|
|
|
756 |
|
|
if( the_globals->haveSampleTime() ){ |
757 |
|
|
simnfo->sampleTime = the_globals->getSampleTime(); |
758 |
|
|
simnfo->statusTime = simnfo->sampleTime; |
759 |
|
|
simnfo->thermalTime = simnfo->sampleTime; |
760 |
|
|
} |
761 |
|
|
else{ |
762 |
|
|
simnfo->sampleTime = the_globals->getRunTime(); |
763 |
|
|
simnfo->statusTime = simnfo->sampleTime; |
764 |
|
|
simnfo->thermalTime = simnfo->sampleTime; |
765 |
|
|
} |
766 |
|
|
|
767 |
|
|
if( the_globals->haveStatusTime() ){ |
768 |
|
|
simnfo->statusTime = the_globals->getStatusTime(); |
769 |
|
|
} |
770 |
|
|
|
771 |
|
|
if( the_globals->haveThermalTime() ){ |
772 |
|
|
simnfo->thermalTime = the_globals->getThermalTime(); |
773 |
|
|
} |
774 |
|
|
|
775 |
|
|
// check for the temperature set flag |
776 |
|
|
|
777 |
|
|
if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); |
778 |
|
|
|
779 |
|
|
|
780 |
mmeineke |
555 |
// make the integrator |
781 |
mmeineke |
561 |
|
782 |
|
|
|
783 |
|
|
NVT* myNVT = NULL; |
784 |
mmeineke |
558 |
switch( ensembleCase ){ |
785 |
mmeineke |
377 |
|
786 |
mmeineke |
558 |
case NVE_ENS: |
787 |
|
|
new NVE( simnfo, the_ff ); |
788 |
|
|
break; |
789 |
|
|
|
790 |
mmeineke |
561 |
case NVT_ENS: |
791 |
|
|
myNVT = new NVT( simnfo, the_ff ); |
792 |
|
|
myNVT->setTargetTemp(the_globals->getTargetTemp()); |
793 |
|
|
|
794 |
|
|
if (the_globals->haveTauThermostat()) |
795 |
|
|
myNVT->setTauThermostat(the_globals->getTauThermostat()); |
796 |
mmeineke |
567 |
// else if (the_globals->haveQmass()) |
797 |
|
|
// myNVT->setQmass(the_globals->getQmass()); |
798 |
mmeineke |
561 |
else { |
799 |
|
|
sprintf( painCave.errMsg, |
800 |
|
|
"SimSetup error: If you use the NVT\n" |
801 |
|
|
" ensemble, you must set either tauThermostat or qMass.\n" |
802 |
|
|
" Neither of these was found in the BASS file.\n"); |
803 |
|
|
painCave.isFatal = 1; |
804 |
|
|
simError(); |
805 |
|
|
} |
806 |
|
|
break; |
807 |
|
|
|
808 |
mmeineke |
558 |
default: |
809 |
|
|
sprintf( painCave.errMsg, |
810 |
|
|
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
811 |
|
|
painCave.isFatal = 1; |
812 |
|
|
simError(); |
813 |
mmeineke |
469 |
} |
814 |
mmeineke |
504 |
|
815 |
mmeineke |
558 |
|
816 |
chuckv |
432 |
#ifdef IS_MPI |
817 |
|
|
mpiSim->mpiRefresh(); |
818 |
|
|
#endif |
819 |
mmeineke |
377 |
|
820 |
chuckv |
432 |
// initialize the Fortran |
821 |
mmeineke |
377 |
|
822 |
chuckv |
432 |
|
823 |
mmeineke |
377 |
simnfo->refreshSim(); |
824 |
|
|
|
825 |
|
|
if( !strcmp( simnfo->mixingRule, "standard") ){ |
826 |
|
|
the_ff->initForceField( LB_MIXING_RULE ); |
827 |
|
|
} |
828 |
|
|
else if( !strcmp( simnfo->mixingRule, "explicit") ){ |
829 |
|
|
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
830 |
|
|
} |
831 |
|
|
else{ |
832 |
|
|
sprintf( painCave.errMsg, |
833 |
|
|
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
834 |
|
|
simnfo->mixingRule ); |
835 |
|
|
painCave.isFatal = 1; |
836 |
|
|
simError(); |
837 |
|
|
} |
838 |
|
|
|
839 |
|
|
|
840 |
|
|
#ifdef IS_MPI |
841 |
|
|
strcpy( checkPointMsg, |
842 |
|
|
"Successfully intialized the mixingRule for Fortran." ); |
843 |
|
|
MPIcheckPoint(); |
844 |
|
|
#endif // is_mpi |
845 |
|
|
} |
846 |
|
|
|
847 |
mmeineke |
407 |
|
848 |
|
|
void SimSetup::makeMolecules( void ){ |
849 |
|
|
|
850 |
mmeineke |
412 |
int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
851 |
mmeineke |
407 |
molInit info; |
852 |
|
|
DirectionalAtom* dAtom; |
853 |
mmeineke |
412 |
LinkedAssign* extras; |
854 |
|
|
LinkedAssign* current_extra; |
855 |
mmeineke |
407 |
AtomStamp* currentAtom; |
856 |
|
|
BondStamp* currentBond; |
857 |
|
|
BendStamp* currentBend; |
858 |
|
|
TorsionStamp* currentTorsion; |
859 |
mmeineke |
427 |
|
860 |
|
|
bond_pair* theBonds; |
861 |
|
|
bend_set* theBends; |
862 |
|
|
torsion_set* theTorsions; |
863 |
|
|
|
864 |
mmeineke |
407 |
|
865 |
|
|
//init the forceField paramters |
866 |
|
|
|
867 |
|
|
the_ff->readParams(); |
868 |
|
|
|
869 |
|
|
|
870 |
mmeineke |
427 |
// init the atoms |
871 |
mmeineke |
407 |
|
872 |
mmeineke |
427 |
double ux, uy, uz, u, uSqr; |
873 |
|
|
|
874 |
mmeineke |
407 |
atomOffset = 0; |
875 |
mmeineke |
412 |
excludeOffset = 0; |
876 |
mmeineke |
407 |
for(i=0; i<simnfo->n_mol; i++){ |
877 |
|
|
|
878 |
|
|
stampID = the_molecules[i].getStampID(); |
879 |
|
|
|
880 |
|
|
info.nAtoms = comp_stamps[stampID]->getNAtoms(); |
881 |
|
|
info.nBonds = comp_stamps[stampID]->getNBonds(); |
882 |
|
|
info.nBends = comp_stamps[stampID]->getNBends(); |
883 |
|
|
info.nTorsions = comp_stamps[stampID]->getNTorsions(); |
884 |
mmeineke |
412 |
info.nExcludes = info.nBonds + info.nBends + info.nTorsions; |
885 |
|
|
|
886 |
mmeineke |
407 |
info.myAtoms = &the_atoms[atomOffset]; |
887 |
mmeineke |
412 |
info.myExcludes = &the_excludes[excludeOffset]; |
888 |
mmeineke |
407 |
info.myBonds = new Bond*[info.nBonds]; |
889 |
|
|
info.myBends = new Bend*[info.nBends]; |
890 |
mmeineke |
427 |
info.myTorsions = new Torsion*[info.nTorsions]; |
891 |
mmeineke |
407 |
|
892 |
|
|
theBonds = new bond_pair[info.nBonds]; |
893 |
|
|
theBends = new bend_set[info.nBends]; |
894 |
|
|
theTorsions = new torsion_set[info.nTorsions]; |
895 |
|
|
|
896 |
|
|
// make the Atoms |
897 |
|
|
|
898 |
|
|
for(j=0; j<info.nAtoms; j++){ |
899 |
|
|
|
900 |
mmeineke |
427 |
currentAtom = comp_stamps[stampID]->getAtom( j ); |
901 |
mmeineke |
407 |
if( currentAtom->haveOrientation() ){ |
902 |
|
|
|
903 |
|
|
dAtom = new DirectionalAtom(j + atomOffset); |
904 |
|
|
simnfo->n_oriented++; |
905 |
|
|
info.myAtoms[j] = dAtom; |
906 |
|
|
|
907 |
|
|
ux = currentAtom->getOrntX(); |
908 |
|
|
uy = currentAtom->getOrntY(); |
909 |
|
|
uz = currentAtom->getOrntZ(); |
910 |
|
|
|
911 |
|
|
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
912 |
|
|
|
913 |
|
|
u = sqrt( uSqr ); |
914 |
|
|
ux = ux / u; |
915 |
|
|
uy = uy / u; |
916 |
|
|
uz = uz / u; |
917 |
|
|
|
918 |
|
|
dAtom->setSUx( ux ); |
919 |
|
|
dAtom->setSUy( uy ); |
920 |
|
|
dAtom->setSUz( uz ); |
921 |
|
|
} |
922 |
|
|
else{ |
923 |
|
|
info.myAtoms[j] = new GeneralAtom(j + atomOffset); |
924 |
|
|
} |
925 |
|
|
info.myAtoms[j]->setType( currentAtom->getType() ); |
926 |
|
|
|
927 |
|
|
#ifdef IS_MPI |
928 |
|
|
|
929 |
|
|
info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
930 |
|
|
|
931 |
|
|
#endif // is_mpi |
932 |
|
|
} |
933 |
|
|
|
934 |
|
|
// make the bonds |
935 |
mmeineke |
412 |
for(j=0; j<info.nBonds; j++){ |
936 |
mmeineke |
407 |
|
937 |
|
|
currentBond = comp_stamps[stampID]->getBond( j ); |
938 |
|
|
theBonds[j].a = currentBond->getA() + atomOffset; |
939 |
|
|
theBonds[j].b = currentBond->getB() + atomOffset; |
940 |
|
|
|
941 |
mmeineke |
435 |
exI = theBonds[j].a; |
942 |
|
|
exJ = theBonds[j].b; |
943 |
mmeineke |
407 |
|
944 |
|
|
// exclude_I must always be the smaller of the pair |
945 |
|
|
if( exI > exJ ){ |
946 |
|
|
tempEx = exI; |
947 |
|
|
exI = exJ; |
948 |
|
|
exJ = tempEx; |
949 |
|
|
} |
950 |
|
|
#ifdef IS_MPI |
951 |
mmeineke |
412 |
tempEx = exI; |
952 |
|
|
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
953 |
|
|
tempEx = exJ; |
954 |
|
|
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
955 |
mmeineke |
407 |
|
956 |
mmeineke |
412 |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
957 |
|
|
#else // isn't MPI |
958 |
mmeineke |
435 |
|
959 |
mmeineke |
412 |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
960 |
|
|
#endif //is_mpi |
961 |
|
|
} |
962 |
|
|
excludeOffset += info.nBonds; |
963 |
|
|
|
964 |
|
|
//make the bends |
965 |
|
|
for(j=0; j<info.nBends; j++){ |
966 |
mmeineke |
407 |
|
967 |
mmeineke |
412 |
currentBend = comp_stamps[stampID]->getBend( j ); |
968 |
|
|
theBends[j].a = currentBend->getA() + atomOffset; |
969 |
|
|
theBends[j].b = currentBend->getB() + atomOffset; |
970 |
|
|
theBends[j].c = currentBend->getC() + atomOffset; |
971 |
|
|
|
972 |
|
|
if( currentBend->haveExtras() ){ |
973 |
|
|
|
974 |
mmeineke |
427 |
extras = currentBend->getExtras(); |
975 |
mmeineke |
412 |
current_extra = extras; |
976 |
|
|
|
977 |
|
|
while( current_extra != NULL ){ |
978 |
|
|
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
979 |
|
|
|
980 |
|
|
switch( current_extra->getType() ){ |
981 |
|
|
|
982 |
|
|
case 0: |
983 |
|
|
theBends[j].ghost = |
984 |
|
|
current_extra->getInt() + atomOffset; |
985 |
|
|
theBends[j].isGhost = 1; |
986 |
|
|
break; |
987 |
|
|
|
988 |
|
|
case 1: |
989 |
|
|
theBends[j].ghost = |
990 |
|
|
(int)current_extra->getDouble() + atomOffset; |
991 |
|
|
theBends[j].isGhost = 1; |
992 |
|
|
break; |
993 |
|
|
|
994 |
|
|
default: |
995 |
|
|
sprintf( painCave.errMsg, |
996 |
chuckv |
434 |
"SimSetup Error: ghostVectorSource was neither a " |
997 |
mmeineke |
412 |
"double nor an int.\n" |
998 |
|
|
"-->Bend[%d] in %s\n", |
999 |
|
|
j, comp_stamps[stampID]->getID() ); |
1000 |
|
|
painCave.isFatal = 1; |
1001 |
|
|
simError(); |
1002 |
|
|
} |
1003 |
|
|
} |
1004 |
|
|
|
1005 |
|
|
else{ |
1006 |
|
|
|
1007 |
|
|
sprintf( painCave.errMsg, |
1008 |
|
|
"SimSetup Error: unhandled bend assignment:\n" |
1009 |
|
|
" -->%s in Bend[%d] in %s\n", |
1010 |
|
|
current_extra->getlhs(), |
1011 |
|
|
j, comp_stamps[stampID]->getID() ); |
1012 |
|
|
painCave.isFatal = 1; |
1013 |
|
|
simError(); |
1014 |
|
|
} |
1015 |
|
|
|
1016 |
|
|
current_extra = current_extra->getNext(); |
1017 |
|
|
} |
1018 |
|
|
} |
1019 |
|
|
|
1020 |
|
|
if( !theBends[j].isGhost ){ |
1021 |
|
|
|
1022 |
|
|
exI = theBends[j].a; |
1023 |
|
|
exJ = theBends[j].c; |
1024 |
|
|
} |
1025 |
|
|
else{ |
1026 |
|
|
|
1027 |
|
|
exI = theBends[j].a; |
1028 |
|
|
exJ = theBends[j].b; |
1029 |
|
|
} |
1030 |
|
|
|
1031 |
|
|
// exclude_I must always be the smaller of the pair |
1032 |
|
|
if( exI > exJ ){ |
1033 |
|
|
tempEx = exI; |
1034 |
|
|
exI = exJ; |
1035 |
|
|
exJ = tempEx; |
1036 |
|
|
} |
1037 |
|
|
#ifdef IS_MPI |
1038 |
|
|
tempEx = exI; |
1039 |
|
|
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
1040 |
|
|
tempEx = exJ; |
1041 |
|
|
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
1042 |
|
|
|
1043 |
|
|
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
1044 |
mmeineke |
407 |
#else // isn't MPI |
1045 |
mmeineke |
412 |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
1046 |
|
|
#endif //is_mpi |
1047 |
|
|
} |
1048 |
|
|
excludeOffset += info.nBends; |
1049 |
|
|
|
1050 |
|
|
for(j=0; j<info.nTorsions; j++){ |
1051 |
mmeineke |
407 |
|
1052 |
mmeineke |
412 |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
1053 |
|
|
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
1054 |
|
|
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
1055 |
|
|
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
1056 |
|
|
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
1057 |
|
|
|
1058 |
|
|
exI = theTorsions[j].a; |
1059 |
|
|
exJ = theTorsions[j].d; |
1060 |
mmeineke |
407 |
|
1061 |
mmeineke |
412 |
// exclude_I must always be the smaller of the pair |
1062 |
|
|
if( exI > exJ ){ |
1063 |
|
|
tempEx = exI; |
1064 |
|
|
exI = exJ; |
1065 |
|
|
exJ = tempEx; |
1066 |
|
|
} |
1067 |
|
|
#ifdef IS_MPI |
1068 |
|
|
tempEx = exI; |
1069 |
|
|
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
1070 |
|
|
tempEx = exJ; |
1071 |
|
|
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
1072 |
|
|
|
1073 |
|
|
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
1074 |
|
|
#else // isn't MPI |
1075 |
|
|
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
1076 |
mmeineke |
407 |
#endif //is_mpi |
1077 |
mmeineke |
412 |
} |
1078 |
|
|
excludeOffset += info.nTorsions; |
1079 |
|
|
|
1080 |
mmeineke |
407 |
|
1081 |
mmeineke |
414 |
// send the arrays off to the forceField for init. |
1082 |
mmeineke |
407 |
|
1083 |
mmeineke |
414 |
the_ff->initializeAtoms( info.nAtoms, info.myAtoms ); |
1084 |
|
|
the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds ); |
1085 |
|
|
the_ff->initializeBends( info.nBends, info.myBends, theBends ); |
1086 |
|
|
the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions ); |
1087 |
mmeineke |
407 |
|
1088 |
|
|
|
1089 |
mmeineke |
414 |
the_molecules[i].initialize( info ); |
1090 |
chuckv |
438 |
|
1091 |
|
|
|
1092 |
mmeineke |
414 |
atomOffset += info.nAtoms; |
1093 |
mmeineke |
427 |
delete[] theBonds; |
1094 |
|
|
delete[] theBends; |
1095 |
|
|
delete[] theTorsions; |
1096 |
mmeineke |
414 |
} |
1097 |
mmeineke |
407 |
|
1098 |
chuckv |
434 |
#ifdef IS_MPI |
1099 |
|
|
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
1100 |
|
|
MPIcheckPoint(); |
1101 |
|
|
#endif // is_mpi |
1102 |
|
|
|
1103 |
mmeineke |
414 |
// clean up the forcefield |
1104 |
mmeineke |
420 |
the_ff->calcRcut(); |
1105 |
mmeineke |
414 |
the_ff->cleanMe(); |
1106 |
chuckv |
434 |
|
1107 |
mmeineke |
414 |
} |
1108 |
mmeineke |
407 |
|
1109 |
mmeineke |
377 |
void SimSetup::initFromBass( void ){ |
1110 |
|
|
|
1111 |
|
|
int i, j, k; |
1112 |
|
|
int n_cells; |
1113 |
|
|
double cellx, celly, cellz; |
1114 |
|
|
double temp1, temp2, temp3; |
1115 |
|
|
int n_per_extra; |
1116 |
|
|
int n_extra; |
1117 |
|
|
int have_extra, done; |
1118 |
|
|
|
1119 |
|
|
temp1 = (double)tot_nmol / 4.0; |
1120 |
|
|
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
1121 |
|
|
temp3 = ceil( temp2 ); |
1122 |
|
|
|
1123 |
|
|
have_extra =0; |
1124 |
|
|
if( temp2 < temp3 ){ // we have a non-complete lattice |
1125 |
|
|
have_extra =1; |
1126 |
|
|
|
1127 |
|
|
n_cells = (int)temp3 - 1; |
1128 |
mmeineke |
572 |
cellx = simnfo->boxLx / temp3; |
1129 |
|
|
celly = simnfo->boxLy / temp3; |
1130 |
|
|
cellz = simnfo->boxLz / temp3; |
1131 |
mmeineke |
377 |
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
1132 |
|
|
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
1133 |
|
|
n_per_extra = (int)ceil( temp1 ); |
1134 |
|
|
|
1135 |
|
|
if( n_per_extra > 4){ |
1136 |
|
|
sprintf( painCave.errMsg, |
1137 |
|
|
"SimSetup error. There has been an error in constructing" |
1138 |
|
|
" the non-complete lattice.\n" ); |
1139 |
|
|
painCave.isFatal = 1; |
1140 |
|
|
simError(); |
1141 |
|
|
} |
1142 |
|
|
} |
1143 |
|
|
else{ |
1144 |
|
|
n_cells = (int)temp3; |
1145 |
mmeineke |
572 |
cellx = simnfo->boxLx / temp3; |
1146 |
|
|
celly = simnfo->boxLy / temp3; |
1147 |
|
|
cellz = simnfo->boxLz / temp3; |
1148 |
mmeineke |
377 |
} |
1149 |
|
|
|
1150 |
|
|
current_mol = 0; |
1151 |
|
|
current_comp_mol = 0; |
1152 |
|
|
current_comp = 0; |
1153 |
|
|
current_atom_ndx = 0; |
1154 |
|
|
|
1155 |
|
|
for( i=0; i < n_cells ; i++ ){ |
1156 |
|
|
for( j=0; j < n_cells; j++ ){ |
1157 |
|
|
for( k=0; k < n_cells; k++ ){ |
1158 |
|
|
|
1159 |
|
|
makeElement( i * cellx, |
1160 |
|
|
j * celly, |
1161 |
|
|
k * cellz ); |
1162 |
|
|
|
1163 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
1164 |
|
|
j * celly + 0.5 * celly, |
1165 |
|
|
k * cellz ); |
1166 |
|
|
|
1167 |
|
|
makeElement( i * cellx, |
1168 |
|
|
j * celly + 0.5 * celly, |
1169 |
|
|
k * cellz + 0.5 * cellz ); |
1170 |
|
|
|
1171 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
1172 |
|
|
j * celly, |
1173 |
|
|
k * cellz + 0.5 * cellz ); |
1174 |
|
|
} |
1175 |
|
|
} |
1176 |
|
|
} |
1177 |
|
|
|
1178 |
|
|
if( have_extra ){ |
1179 |
|
|
done = 0; |
1180 |
|
|
|
1181 |
|
|
int start_ndx; |
1182 |
|
|
for( i=0; i < (n_cells+1) && !done; i++ ){ |
1183 |
|
|
for( j=0; j < (n_cells+1) && !done; j++ ){ |
1184 |
|
|
|
1185 |
|
|
if( i < n_cells ){ |
1186 |
|
|
|
1187 |
|
|
if( j < n_cells ){ |
1188 |
|
|
start_ndx = n_cells; |
1189 |
|
|
} |
1190 |
|
|
else start_ndx = 0; |
1191 |
|
|
} |
1192 |
|
|
else start_ndx = 0; |
1193 |
|
|
|
1194 |
|
|
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
1195 |
|
|
|
1196 |
|
|
makeElement( i * cellx, |
1197 |
|
|
j * celly, |
1198 |
|
|
k * cellz ); |
1199 |
|
|
done = ( current_mol >= tot_nmol ); |
1200 |
|
|
|
1201 |
|
|
if( !done && n_per_extra > 1 ){ |
1202 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
1203 |
|
|
j * celly + 0.5 * celly, |
1204 |
|
|
k * cellz ); |
1205 |
|
|
done = ( current_mol >= tot_nmol ); |
1206 |
|
|
} |
1207 |
|
|
|
1208 |
|
|
if( !done && n_per_extra > 2){ |
1209 |
|
|
makeElement( i * cellx, |
1210 |
|
|
j * celly + 0.5 * celly, |
1211 |
|
|
k * cellz + 0.5 * cellz ); |
1212 |
|
|
done = ( current_mol >= tot_nmol ); |
1213 |
|
|
} |
1214 |
|
|
|
1215 |
|
|
if( !done && n_per_extra > 3){ |
1216 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
1217 |
|
|
j * celly, |
1218 |
|
|
k * cellz + 0.5 * cellz ); |
1219 |
|
|
done = ( current_mol >= tot_nmol ); |
1220 |
|
|
} |
1221 |
|
|
} |
1222 |
|
|
} |
1223 |
|
|
} |
1224 |
|
|
} |
1225 |
|
|
|
1226 |
|
|
|
1227 |
|
|
for( i=0; i<simnfo->n_atoms; i++ ){ |
1228 |
|
|
simnfo->atoms[i]->set_vx( 0.0 ); |
1229 |
|
|
simnfo->atoms[i]->set_vy( 0.0 ); |
1230 |
|
|
simnfo->atoms[i]->set_vz( 0.0 ); |
1231 |
|
|
} |
1232 |
|
|
} |
1233 |
|
|
|
1234 |
|
|
void SimSetup::makeElement( double x, double y, double z ){ |
1235 |
|
|
|
1236 |
|
|
int k; |
1237 |
|
|
AtomStamp* current_atom; |
1238 |
|
|
DirectionalAtom* dAtom; |
1239 |
|
|
double rotMat[3][3]; |
1240 |
|
|
|
1241 |
|
|
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
1242 |
|
|
|
1243 |
|
|
current_atom = comp_stamps[current_comp]->getAtom( k ); |
1244 |
|
|
if( !current_atom->havePosition() ){ |
1245 |
|
|
sprintf( painCave.errMsg, |
1246 |
|
|
"SimSetup:initFromBass error.\n" |
1247 |
|
|
"\tComponent %s, atom %s does not have a position specified.\n" |
1248 |
|
|
"\tThe initialization routine is unable to give a start" |
1249 |
|
|
" position.\n", |
1250 |
|
|
comp_stamps[current_comp]->getID(), |
1251 |
|
|
current_atom->getType() ); |
1252 |
|
|
painCave.isFatal = 1; |
1253 |
|
|
simError(); |
1254 |
|
|
} |
1255 |
|
|
|
1256 |
|
|
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
1257 |
|
|
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
1258 |
|
|
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
1259 |
|
|
|
1260 |
|
|
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
1261 |
|
|
|
1262 |
|
|
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
1263 |
|
|
|
1264 |
|
|
rotMat[0][0] = 1.0; |
1265 |
|
|
rotMat[0][1] = 0.0; |
1266 |
|
|
rotMat[0][2] = 0.0; |
1267 |
|
|
|
1268 |
|
|
rotMat[1][0] = 0.0; |
1269 |
|
|
rotMat[1][1] = 1.0; |
1270 |
|
|
rotMat[1][2] = 0.0; |
1271 |
|
|
|
1272 |
|
|
rotMat[2][0] = 0.0; |
1273 |
|
|
rotMat[2][1] = 0.0; |
1274 |
|
|
rotMat[2][2] = 1.0; |
1275 |
|
|
|
1276 |
|
|
dAtom->setA( rotMat ); |
1277 |
|
|
} |
1278 |
|
|
|
1279 |
|
|
current_atom_ndx++; |
1280 |
|
|
} |
1281 |
|
|
|
1282 |
|
|
current_mol++; |
1283 |
|
|
current_comp_mol++; |
1284 |
|
|
|
1285 |
|
|
if( current_comp_mol >= components_nmol[current_comp] ){ |
1286 |
|
|
|
1287 |
|
|
current_comp_mol = 0; |
1288 |
|
|
current_comp++; |
1289 |
|
|
} |
1290 |
|
|
} |