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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 567 by mmeineke, Wed Jun 25 21:12:14 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 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 >
792    switch( ensembleCase ){
793  
794    case NVE_ENS:
# Line 783 | Line 801 | void SimSetup::createSim( void ){
801  
802      if (the_globals->haveTauThermostat())
803        myNVT->setTauThermostat(the_globals->getTauThermostat());
804 < //     else if (the_globals->haveQmass())
787 < //       myNVT->setQmass(the_globals->getQmass());
804 >
805      else {
806        sprintf( painCave.errMsg,
807                 "SimSetup error: If you use the NVT\n"
808 <               "    ensemble, you must set either tauThermostat or qMass.\n"
792 <               "    Neither of these was found in the BASS file.\n");
808 >               "    ensemble, you must set tauThermostat.\n");
809        painCave.isFatal = 1;
810        simError();
811      }
812      break;
813  
814 +  case NPTi_ENS:
815 +    myNPTi = new NPTi( simnfo, the_ff );
816 +    myNPTi->setTargetTemp( the_globals->getTargetTemp());
817 +
818 +    if (the_globals->haveTargetPressure())
819 +      myNPTi->setTargetPressure(the_globals->getTargetPressure());
820 +    else {
821 +      sprintf( painCave.errMsg,
822 +               "SimSetup error: If you use a constant pressure\n"
823 +               "    ensemble, you must set targetPressure in the BASS file.\n");
824 +      painCave.isFatal = 1;
825 +      simError();
826 +    }
827 +    
828 +    if( the_globals->haveTauThermostat() )
829 +      myNPTi->setTauThermostat( the_globals->getTauThermostat() );
830 +    else{
831 +      sprintf( painCave.errMsg,
832 +               "SimSetup error: If you use an NPT\n"
833 +               "    ensemble, you must set tauThermostat.\n");
834 +      painCave.isFatal = 1;
835 +      simError();
836 +    }
837 +
838 +    if( the_globals->haveTauBarostat() )
839 +      myNPTi->setTauBarostat( the_globals->getTauBarostat() );
840 +    else{
841 +      sprintf( painCave.errMsg,
842 +               "SimSetup error: If you use an NPT\n"
843 +               "    ensemble, you must set tauBarostat.\n");
844 +      painCave.isFatal = 1;
845 +      simError();
846 +    }
847 +    break;
848 +
849 +  case NPTf_ENS:
850 +    myNPTf = new NPTf( simnfo, the_ff );
851 +    myNPTf->setTargetTemp( the_globals->getTargetTemp());
852 +
853 +    if (the_globals->haveTargetPressure())
854 +      myNPTf->setTargetPressure(the_globals->getTargetPressure());
855 +    else {
856 +      sprintf( painCave.errMsg,
857 +               "SimSetup error: If you use a constant pressure\n"
858 +               "    ensemble, you must set targetPressure in the BASS file.\n");
859 +      painCave.isFatal = 1;
860 +      simError();
861 +    }    
862 +
863 +    if( the_globals->haveTauThermostat() )
864 +      myNPTf->setTauThermostat( the_globals->getTauThermostat() );
865 +    else{
866 +      sprintf( painCave.errMsg,
867 +               "SimSetup error: If you use an NPT\n"
868 +               "    ensemble, you must set tauThermostat.\n");
869 +      painCave.isFatal = 1;
870 +      simError();
871 +    }
872 +
873 +    if( the_globals->haveTauBarostat() )
874 +      myNPTf->setTauBarostat( the_globals->getTauBarostat() );
875 +    else{
876 +      sprintf( painCave.errMsg,
877 +               "SimSetup error: If you use an NPT\n"
878 +               "    ensemble, you must set tauBarostat.\n");
879 +      painCave.isFatal = 1;
880 +      simError();
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:
922      sprintf( painCave.errMsg,
923               "SimSetup Error. Unrecognized ensemble in case statement.\n");
# Line 1115 | Line 1238 | void SimSetup::initFromBass( void ){
1238      have_extra =1;
1239  
1240      n_cells = (int)temp3 - 1;
1241 <    cellx = simnfo->box_x / temp3;
1242 <    celly = simnfo->box_y / temp3;
1243 <    cellz = simnfo->box_z / temp3;
1241 >    cellx = simnfo->boxLx / temp3;
1242 >    celly = simnfo->boxLy / temp3;
1243 >    cellz = simnfo->boxLz / temp3;
1244      n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1245      temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1246      n_per_extra = (int)ceil( temp1 );
# Line 1132 | Line 1255 | void SimSetup::initFromBass( void ){
1255    }
1256    else{
1257      n_cells = (int)temp3;
1258 <    cellx = simnfo->box_x / temp3;
1259 <    celly = simnfo->box_y / temp3;
1260 <    cellz = simnfo->box_z / temp3;
1258 >    cellx = simnfo->boxLx / temp3;
1259 >    celly = simnfo->boxLy / temp3;
1260 >    cellz = simnfo->boxLz / temp3;
1261    }
1262  
1263    current_mol = 0;

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