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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 557 by mmeineke, Thu Jun 19 19:11:53 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 97 | Line 101 | void SimSetup::createSim( void ){
101    n_components = the_globals->getNComponents();
102    strcpy( force_field, the_globals->getForceField() );
103  
104 <  if( !strcasecmp( force_field, "DUFF" ))    ffCase = FF_DUFF;
104 >  if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
105    else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
106    else{
107      sprintf( painCave.errMsg,
# Line 110 | Line 114 | void SimSetup::createSim( void ){
114    // get the ensemble:
115    strcpy( ensemble, the_globals->getEnsemble() );
116  
117 <  if( !strcasecmp( ensemble, "NVE" ))      ffCase = NVE_ENS;
118 <  else if( !strcasecmp( ensemble, "NVT" )) ffCase = NVT_ENS;
119 <  else if( !strcasecmp( ensemble, "NPT" )) ffCase = NPT_ENS;
117 >  if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
118 >  else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_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 193 | Line 201 | void SimSetup::createSim( void ){
201      break;
202  
203    case FF_LJ:
204 <    the_ff = LJFF();
204 >    the_ff = new LJFF();
205      break;
206  
207    default:
# 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 768 | Line 782 | void SimSetup::createSim( void ){
782  
783  
784    // make the integrator
785 +  
786 +  
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 <  if( !strcmp( ensemble, "TraPPE_Ex" ) ){
796 <    new Symplectic(simnfo, the_ff, the_extendedsystem);
797 <  }
798 <  else if( !strcmp( force_field, "LJ" ) ){
799 <    new Verlet( *simnfo, the_ff, the_extendedsystem );
795 >  case NVE_ENS:
796 >    new NVE( simnfo, the_ff );
797 >    break;
798 >
799 >  case NVT_ENS:
800 >    myNVT = new NVT( simnfo, the_ff );
801 >    myNVT->setTargetTemp(the_globals->getTargetTemp());
802 >
803 >    if (the_globals->haveTauThermostat())
804 >      myNVT->setTauThermostat(the_globals->getTauThermostat());
805 >
806 >    else {
807 >      sprintf( painCave.errMsg,
808 >               "SimSetup error: If you use the NVT\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");
958 >    painCave.isFatal = 1;
959 >    simError();
960    }
961  
962 +
963   #ifdef IS_MPI
964    mpiSim->mpiRefresh();
965   #endif
# Line 1089 | 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 1106 | 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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