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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 580 by gezelter, Wed Jul 9 13:56:36 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 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
26   #define FF_LJ   1
27  
# Line 116 | 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 779 | 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 792 | Line 802 | void SimSetup::createSim( void ){
802  
803      if (the_globals->haveTauThermostat())
804        myNVT->setTauThermostat(the_globals->getTauThermostat());
805 < //     else if (the_globals->haveQmass())
796 < //       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:

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