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#include "mpiSimulation.hpp" |
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#endif |
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|
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// some defines for ensemble and Forcefield cases |
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|
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#define NVE_ENS 0 |
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#define NVT_ENS 1 |
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#define NPT_ENS 2 |
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|
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#define FF_DUFF 0 |
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#define FF_LJ 1 |
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|
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|
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SimSetup::SimSetup(){ |
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stamps = new MakeStamps(); |
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globals = new Globals(); |
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|
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MakeStamps *the_stamps; |
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Globals* the_globals; |
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ExtendedSystem* the_extendedsystem; |
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int i, j, k, globalAtomIndex; |
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|
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int ensembleCase; |
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int ffCase; |
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|
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ensembleCase = -1; |
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ffCase = -1; |
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|
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// get the stamps and globals; |
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the_stamps = stamps; |
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n_components = the_globals->getNComponents(); |
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strcpy( force_field, the_globals->getForceField() ); |
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|
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// get the ensemble and set up an extended system if we need it: |
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if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
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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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|
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// get the ensemble: |
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|
strcpy( ensemble, the_globals->getEnsemble() ); |
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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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|
|
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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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|
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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" |
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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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|
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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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|
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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" |
136 |
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" ensembles, you must set either tauThermostat or qMass.\n" |
137 |
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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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|
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} else if ( !strcasecmp( ensemble, "NVE") ) { |
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} else { |
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if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
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else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
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else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS; |
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else{ |
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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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painCave.isFatal = 0; |
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simError(); |
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strcpy( ensemble, "NVE" ); |
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ensembleCase = NVE_ENS; |
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} |
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strcpy( simnfo->ensemble, ensemble ); |
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|
|
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|
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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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|
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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()) |
146 |
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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" |
150 |
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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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|
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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" |
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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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// } |
166 |
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|
167 |
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// } else if ( !strcasecmp( ensemble, "NVT") ) { |
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// the_extendedsystem = new ExtendedSystem( simnfo ); |
169 |
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// the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); |
170 |
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|
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// if (the_globals->haveTauThermostat()) |
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// the_extendedsystem->setTauThermostat(the_globals->getTauThermostat()); |
173 |
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// else if (the_globals->haveQmass()) |
174 |
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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" |
178 |
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// " ensembles, you must set either tauThermostat or qMass.\n" |
179 |
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// " Neither of these was found in the BASS file.\n"); |
180 |
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// painCave.isFatal = 1; |
181 |
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// simError(); |
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// } |
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|
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|
strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); |
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|
simnfo->usePBC = the_globals->getPBC(); |
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|
|
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int usesDipoles = 0; |
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< |
if( !strcmp( force_field, "TraPPE_Ex" ) ){ |
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< |
the_ff = new TraPPE_ExFF(); |
188 |
> |
switch( ffCase ){ |
189 |
> |
|
190 |
> |
case FF_DUFF: |
191 |
> |
the_ff = new DUFF(); |
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|
usesDipoles = 1; |
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< |
} |
194 |
< |
else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); |
195 |
< |
else{ |
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> |
break; |
194 |
> |
|
195 |
> |
case FF_LJ: |
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> |
the_ff = new LJFF(); |
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> |
break; |
198 |
> |
|
199 |
> |
default: |
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|
sprintf( painCave.errMsg, |
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< |
"SimSetup Error. Unrecognized force field -> %s\n", |
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< |
force_field ); |
201 |
> |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
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|
painCave.isFatal = 1; |
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|
simError(); |
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|
} |
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|
MPIcheckPoint(); |
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|
#endif // is_mpi |
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|
|
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|
177 |
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|
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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]; |
768 |
|
|
769 |
|
|
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|
// make the integrator |
771 |
+ |
|
772 |
+ |
|
773 |
+ |
NVT* myNVT = NULL; |
774 |
+ |
switch( ensembleCase ){ |
775 |
|
|
776 |
+ |
case NVE_ENS: |
777 |
+ |
new NVE( simnfo, the_ff ); |
778 |
+ |
break; |
779 |
|
|
780 |
< |
if( !strcmp( ensemble, "TraPPE_Ex" ) ){ |
781 |
< |
new Symplectic(simnfo, the_ff, the_extendedsystem); |
782 |
< |
} |
783 |
< |
else if( !strcmp( force_field, "LJ" ) ){ |
784 |
< |
new Verlet( *simnfo, the_ff, the_extendedsystem ); |
780 |
> |
case NVT_ENS: |
781 |
> |
myNVT = new NVT( simnfo, the_ff ); |
782 |
> |
myNVT->setTargetTemp(the_globals->getTargetTemp()); |
783 |
> |
|
784 |
> |
if (the_globals->haveTauThermostat()) |
785 |
> |
myNVT->setTauThermostat(the_globals->getTauThermostat()); |
786 |
> |
// else if (the_globals->haveQmass()) |
787 |
> |
// myNVT->setQmass(the_globals->getQmass()); |
788 |
> |
else { |
789 |
> |
sprintf( painCave.errMsg, |
790 |
> |
"SimSetup error: If you use the NVT\n" |
791 |
> |
" ensemble, you must set either tauThermostat or qMass.\n" |
792 |
> |
" Neither of these was found in the BASS file.\n"); |
793 |
> |
painCave.isFatal = 1; |
794 |
> |
simError(); |
795 |
> |
} |
796 |
> |
break; |
797 |
> |
|
798 |
> |
default: |
799 |
> |
sprintf( painCave.errMsg, |
800 |
> |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
801 |
> |
painCave.isFatal = 1; |
802 |
> |
simError(); |
803 |
|
} |
804 |
|
|
805 |
+ |
|
806 |
|
#ifdef IS_MPI |
807 |
|
mpiSim->mpiRefresh(); |
808 |
|
#endif |