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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 561 by mmeineke, Fri Jun 20 20:29:36 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 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 479 | Line 487 | void SimSetup::createSim( void ){
487  
488    // get some of the tricky things that may still be in the globals
489  
490 <  
490 >  double boxVector[3];
491    if( the_globals->haveBox() ){
492 <    simnfo->box_x = the_globals->getBox();
493 <    simnfo->box_y = the_globals->getBox();
494 <    simnfo->box_z = the_globals->getBox();
492 >    boxVector[0] = the_globals->getBox();
493 >    boxVector[1] = the_globals->getBox();
494 >    boxVector[2] = the_globals->getBox();
495 >    
496 >    simnfo->setBox( boxVector );
497    }
498    else if( the_globals->haveDensity() ){
499  
500      double vol;
501      vol = (double)tot_nmol / the_globals->getDensity();
502 <    simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
503 <    simnfo->box_y = simnfo->box_x;
504 <    simnfo->box_z = simnfo->box_x;
502 >     boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
503 >     boxVector[1] = boxVector[0];
504 >     boxVector[2] = boxVector[0];
505 >
506 >    simnfo->setBox( boxVector );
507    }
508    else{
509      if( !the_globals->haveBoxX() ){
# Line 500 | Line 512 | void SimSetup::createSim( void ){
512        painCave.isFatal = 1;
513        simError();
514      }
515 <    simnfo->box_x = the_globals->getBoxX();
515 >    boxVector[0] = the_globals->getBoxX();
516  
517      if( !the_globals->haveBoxY() ){
518        sprintf( painCave.errMsg,
# Line 508 | Line 520 | void SimSetup::createSim( void ){
520        painCave.isFatal = 1;
521        simError();
522      }
523 <    simnfo->box_y = the_globals->getBoxY();
523 >    boxVector[1] = the_globals->getBoxY();
524  
525      if( !the_globals->haveBoxZ() ){
526        sprintf( painCave.errMsg,
# Line 516 | Line 528 | void SimSetup::createSim( void ){
528        painCave.isFatal = 1;
529        simError();
530      }
531 <    simnfo->box_z = the_globals->getBoxZ();
531 >    boxVector[2] = the_globals->getBoxZ();
532 >
533 >    simnfo->setBox( boxVector );
534    }
535  
536   #ifdef IS_MPI
# Line 546 | Line 560 | void SimSetup::createSim( void ){
560        painCave.isFatal = 0;
561        simError();
562        double smallest;
563 <      smallest = simnfo->box_x;
564 <      if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
565 <      if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
563 >      smallest = simnfo->boxLx;
564 >      if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
565 >      if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
566        simnfo->ecr = 0.5 * smallest;
567      } else {
568        simnfo->ecr        = the_globals->getECR();
# Line 586 | Line 600 | void SimSetup::createSim( void ){
600          painCave.isFatal = 0;
601          simError();
602          double smallest;
603 <        smallest = simnfo->box_x;
604 <        if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
605 <        if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
603 >        smallest = simnfo->boxLx;
604 >        if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
605 >        if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
606          simnfo->ecr = 0.5 * smallest;
607        } else {
608          simnfo->ecr        = the_globals->getECR();
# Line 770 | 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 783 | Line 802 | void SimSetup::createSim( void ){
802  
803      if (the_globals->haveTauThermostat())
804        myNVT->setTauThermostat(the_globals->getTauThermostat());
805 <    else if (the_globals->haveQmass())
787 <      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"
792 <               "    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");
# Line 1115 | Line 1272 | void SimSetup::initFromBass( void ){
1272      have_extra =1;
1273  
1274      n_cells = (int)temp3 - 1;
1275 <    cellx = simnfo->box_x / temp3;
1276 <    celly = simnfo->box_y / temp3;
1277 <    cellz = simnfo->box_z / temp3;
1275 >    cellx = simnfo->boxLx / temp3;
1276 >    celly = simnfo->boxLy / temp3;
1277 >    cellz = simnfo->boxLz / temp3;
1278      n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1279      temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1280      n_per_extra = (int)ceil( temp1 );
# Line 1132 | Line 1289 | void SimSetup::initFromBass( void ){
1289    }
1290    else{
1291      n_cells = (int)temp3;
1292 <    cellx = simnfo->box_x / temp3;
1293 <    celly = simnfo->box_y / temp3;
1294 <    cellz = simnfo->box_z / temp3;
1292 >    cellx = simnfo->boxLx / temp3;
1293 >    celly = simnfo->boxLy / temp3;
1294 >    cellz = simnfo->boxLz / temp3;
1295    }
1296  
1297    current_mol = 0;

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