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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 586 by mmeineke, Wed Jul 9 22:14:06 2003 UTC vs.
Revision 604 by gezelter, Tue Jul 15 03:08:00 2003 UTC

# Line 14 | Line 14
14  
15   // some defines for ensemble and Forcefield  cases
16  
17 < #define NVE_ENS  0
18 < #define NVT_ENS  1
19 < #define NPTi_ENS 2
20 < #define NPTf_ENS 3
17 > #define NVE_ENS   0
18 > #define NVT_ENS   1
19 > #define NPTi_ENS  2
20 > #define NPTf_ENS  3
21 > #define NPTim_ENS 4
22 > #define NPTfm_ENS 5
23  
24  
25   #define FF_DUFF 0
# Line 117 | Line 119 | void SimSetup::createSim( void ){
119    else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
120      ensembleCase = NPTi_ENS;
121    else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
122 +  else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
123 +  else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
124    else{
125      sprintf( painCave.errMsg,
126               "SimSetup Warning. Unrecognized Ensemble -> %s, "
# Line 783 | Line 787 | void SimSetup::createSim( void ){
787    NVT*  myNVT = NULL;
788    NPTi* myNPTi = NULL;
789    NPTf* myNPTf = NULL;
790 +  NPTim* myNPTim = NULL;
791 +
792    switch( ensembleCase ){
793  
794    case NVE_ENS:
# Line 875 | Line 881 | void SimSetup::createSim( void ){
881      }
882      break;
883      
884 +  case NPTim_ENS:
885 +    myNPTim = new NPTim( simnfo, the_ff );
886 +    myNPTim->setTargetTemp( the_globals->getTargetTemp());
887 +
888 +    if (the_globals->haveTargetPressure())
889 +      myNPTim->setTargetPressure(the_globals->getTargetPressure());
890 +    else {
891 +      sprintf( painCave.errMsg,
892 +               "SimSetup error: If you use a constant pressure\n"
893 +               "    ensemble, you must set targetPressure in the BASS file.\n");
894 +      painCave.isFatal = 1;
895 +      simError();
896 +    }
897 +    
898 +    if( the_globals->haveTauThermostat() )
899 +      myNPTim->setTauThermostat( the_globals->getTauThermostat() );
900 +    else{
901 +      sprintf( painCave.errMsg,
902 +               "SimSetup error: If you use an NPT\n"
903 +               "    ensemble, you must set tauThermostat.\n");
904 +      painCave.isFatal = 1;
905 +      simError();
906 +    }
907 +
908 +    if( the_globals->haveTauBarostat() )
909 +      myNPTim->setTauBarostat( the_globals->getTauBarostat() );
910 +    else{
911 +      sprintf( painCave.errMsg,
912 +               "SimSetup error: If you use an NPT\n"
913 +               "    ensemble, you must set tauBarostat.\n");
914 +      painCave.isFatal = 1;
915 +      simError();
916 +    }
917 +    break;
918 +
919      
920  
921    default:

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