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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC vs.
Revision 605 by gezelter, Tue Jul 15 03:27:24 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 NPT_ENS 2
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
26   #define FF_LJ   1
27  
# Line 112 | Line 116 | void SimSetup::createSim( void ){
116  
117    if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
118    else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
119 <  else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
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 776 | Line 784 | void SimSetup::createSim( void ){
784    // make the integrator
785    
786    
787 <  NVT* myNVT = NULL;
787 >  NVT*  myNVT = NULL;
788 >  NPTi* myNPTi = NULL;
789 >  NPTf* myNPTf = NULL;
790 >  NPTim* myNPTim = NULL;
791 >  NPTfm* myNPTfm = NULL;
792 >
793    switch( ensembleCase ){
794  
795    case NVE_ENS:
# Line 789 | Line 802 | void SimSetup::createSim( void ){
802  
803      if (the_globals->haveTauThermostat())
804        myNVT->setTauThermostat(the_globals->getTauThermostat());
805 < //     else if (the_globals->haveQmass())
793 < //       myNVT->setQmass(the_globals->getQmass());
805 >
806      else {
807        sprintf( painCave.errMsg,
808                 "SimSetup error: If you use the NVT\n"
809 <               "    ensemble, you must set either tauThermostat or qMass.\n"
810 <               "    Neither of these was found in the BASS file.\n");
809 >               "    ensemble, you must set tauThermostat.\n");
810 >      painCave.isFatal = 1;
811 >      simError();
812 >    }
813 >    break;
814 >
815 >  case NPTi_ENS:
816 >    myNPTi = new NPTi( simnfo, the_ff );
817 >    myNPTi->setTargetTemp( the_globals->getTargetTemp());
818 >
819 >    if (the_globals->haveTargetPressure())
820 >      myNPTi->setTargetPressure(the_globals->getTargetPressure());
821 >    else {
822 >      sprintf( painCave.errMsg,
823 >               "SimSetup error: If you use a constant pressure\n"
824 >               "    ensemble, you must set targetPressure in the BASS file.\n");
825        painCave.isFatal = 1;
826        simError();
827      }
828 +    
829 +    if( the_globals->haveTauThermostat() )
830 +      myNPTi->setTauThermostat( the_globals->getTauThermostat() );
831 +    else{
832 +      sprintf( painCave.errMsg,
833 +               "SimSetup error: If you use an NPT\n"
834 +               "    ensemble, you must set tauThermostat.\n");
835 +      painCave.isFatal = 1;
836 +      simError();
837 +    }
838 +
839 +    if( the_globals->haveTauBarostat() )
840 +      myNPTi->setTauBarostat( the_globals->getTauBarostat() );
841 +    else{
842 +      sprintf( painCave.errMsg,
843 +               "SimSetup error: If you use an NPT\n"
844 +               "    ensemble, you must set tauBarostat.\n");
845 +      painCave.isFatal = 1;
846 +      simError();
847 +    }
848      break;
849  
850 +  case NPTf_ENS:
851 +    myNPTf = new NPTf( simnfo, the_ff );
852 +    myNPTf->setTargetTemp( the_globals->getTargetTemp());
853 +
854 +    if (the_globals->haveTargetPressure())
855 +      myNPTf->setTargetPressure(the_globals->getTargetPressure());
856 +    else {
857 +      sprintf( painCave.errMsg,
858 +               "SimSetup error: If you use a constant pressure\n"
859 +               "    ensemble, you must set targetPressure in the BASS file.\n");
860 +      painCave.isFatal = 1;
861 +      simError();
862 +    }    
863 +
864 +    if( the_globals->haveTauThermostat() )
865 +      myNPTf->setTauThermostat( the_globals->getTauThermostat() );
866 +    else{
867 +      sprintf( painCave.errMsg,
868 +               "SimSetup error: If you use an NPT\n"
869 +               "    ensemble, you must set tauThermostat.\n");
870 +      painCave.isFatal = 1;
871 +      simError();
872 +    }
873 +
874 +    if( the_globals->haveTauBarostat() )
875 +      myNPTf->setTauBarostat( the_globals->getTauBarostat() );
876 +    else{
877 +      sprintf( painCave.errMsg,
878 +               "SimSetup error: If you use an NPT\n"
879 +               "    ensemble, you must set tauBarostat.\n");
880 +      painCave.isFatal = 1;
881 +      simError();
882 +    }
883 +    break;
884 +    
885 +  case NPTim_ENS:
886 +    myNPTim = new NPTim( simnfo, the_ff );
887 +    myNPTim->setTargetTemp( the_globals->getTargetTemp());
888 +
889 +    if (the_globals->haveTargetPressure())
890 +      myNPTim->setTargetPressure(the_globals->getTargetPressure());
891 +    else {
892 +      sprintf( painCave.errMsg,
893 +               "SimSetup error: If you use a constant pressure\n"
894 +               "    ensemble, you must set targetPressure in the BASS file.\n");
895 +      painCave.isFatal = 1;
896 +      simError();
897 +    }
898 +    
899 +    if( the_globals->haveTauThermostat() )
900 +      myNPTim->setTauThermostat( the_globals->getTauThermostat() );
901 +    else{
902 +      sprintf( painCave.errMsg,
903 +               "SimSetup error: If you use an NPT\n"
904 +               "    ensemble, you must set tauThermostat.\n");
905 +      painCave.isFatal = 1;
906 +      simError();
907 +    }
908 +
909 +    if( the_globals->haveTauBarostat() )
910 +      myNPTim->setTauBarostat( the_globals->getTauBarostat() );
911 +    else{
912 +      sprintf( painCave.errMsg,
913 +               "SimSetup error: If you use an NPT\n"
914 +               "    ensemble, you must set tauBarostat.\n");
915 +      painCave.isFatal = 1;
916 +      simError();
917 +    }
918 +    break;
919 +
920 +  case NPTfm_ENS:
921 +    myNPTfm = new NPTfm( simnfo, the_ff );
922 +    myNPTfm->setTargetTemp( the_globals->getTargetTemp());
923 +
924 +    if (the_globals->haveTargetPressure())
925 +      myNPTfm->setTargetPressure(the_globals->getTargetPressure());
926 +    else {
927 +      sprintf( painCave.errMsg,
928 +               "SimSetup error: If you use a constant pressure\n"
929 +               "    ensemble, you must set targetPressure in the BASS file.\n");
930 +      painCave.isFatal = 1;
931 +      simError();
932 +    }
933 +    
934 +    if( the_globals->haveTauThermostat() )
935 +      myNPTfm->setTauThermostat( the_globals->getTauThermostat() );
936 +    else{
937 +      sprintf( painCave.errMsg,
938 +               "SimSetup error: If you use an NPT\n"
939 +               "    ensemble, you must set tauThermostat.\n");
940 +      painCave.isFatal = 1;
941 +      simError();
942 +    }
943 +
944 +    if( the_globals->haveTauBarostat() )
945 +      myNPTfm->setTauBarostat( the_globals->getTauBarostat() );
946 +    else{
947 +      sprintf( painCave.errMsg,
948 +               "SimSetup error: If you use an NPT\n"
949 +               "    ensemble, you must set tauBarostat.\n");
950 +      painCave.isFatal = 1;
951 +      simError();
952 +    }
953 +    break;
954 +
955    default:
956      sprintf( painCave.errMsg,
957               "SimSetup Error. Unrecognized ensemble in case statement.\n");

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