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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 558 by mmeineke, Thu Jun 19 19:21:23 2003 UTC vs.
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC

# Line 97 | Line 97 | void SimSetup::createSim( void ){
97    n_components = the_globals->getNComponents();
98    strcpy( force_field, the_globals->getForceField() );
99  
100 <  if( !strcasecmp( force_field, "DUFF" ))    ffCase = FF_DUFF;
100 >  if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
101    else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
102    else{
103      sprintf( painCave.errMsg,
# Line 110 | Line 110 | void SimSetup::createSim( void ){
110    // get the ensemble:
111    strcpy( ensemble, the_globals->getEnsemble() );
112  
113 <  if( !strcasecmp( ensemble, "NVE" ))      ffCase = NVE_ENS;
114 <  else if( !strcasecmp( ensemble, "NVT" )) ffCase = NVT_ENS;
115 <  else if( !strcasecmp( ensemble, "NPT" )) ffCase = NPT_ENS;
113 >  if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
114 >  else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
115 >  else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
116    else{
117      sprintf( painCave.errMsg,
118               "SimSetup Warning. Unrecognized Ensemble -> %s, "
# Line 193 | Line 193 | void SimSetup::createSim( void ){
193      break;
194  
195    case FF_LJ:
196 <    the_ff = LJFF();
196 >    the_ff = new LJFF();
197      break;
198  
199    default:
# Line 768 | Line 768 | void SimSetup::createSim( void ){
768  
769  
770    // make the integrator
771 <
771 >  
772 >  
773 >  NVT* myNVT = NULL;
774    switch( ensembleCase ){
775  
776    case NVE_ENS:
777      new NVE( simnfo, the_ff );
778 +    break;
779 +
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:

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