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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 586 by mmeineke, Wed Jul 9 22:14:06 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  
22 +
23   #define FF_DUFF 0
24   #define FF_LJ   1
25  
# Line 112 | Line 114 | void SimSetup::createSim( void ){
114  
115    if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
116    else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
117 <  else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
117 >  else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
118 >    ensembleCase = NPTi_ENS;
119 >  else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
120    else{
121      sprintf( painCave.errMsg,
122               "SimSetup Warning. Unrecognized Ensemble -> %s, "
# Line 479 | Line 483 | void SimSetup::createSim( void ){
483  
484    // get some of the tricky things that may still be in the globals
485  
486 <  
486 >  double boxVector[3];
487    if( the_globals->haveBox() ){
488 <    simnfo->box_x = the_globals->getBox();
489 <    simnfo->box_y = the_globals->getBox();
490 <    simnfo->box_z = the_globals->getBox();
488 >    boxVector[0] = the_globals->getBox();
489 >    boxVector[1] = the_globals->getBox();
490 >    boxVector[2] = the_globals->getBox();
491 >    
492 >    simnfo->setBox( boxVector );
493    }
494    else if( the_globals->haveDensity() ){
495  
496      double vol;
497      vol = (double)tot_nmol / the_globals->getDensity();
498 <    simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
499 <    simnfo->box_y = simnfo->box_x;
500 <    simnfo->box_z = simnfo->box_x;
498 >     boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
499 >     boxVector[1] = boxVector[0];
500 >     boxVector[2] = boxVector[0];
501 >
502 >    simnfo->setBox( boxVector );
503    }
504    else{
505      if( !the_globals->haveBoxX() ){
# Line 500 | Line 508 | void SimSetup::createSim( void ){
508        painCave.isFatal = 1;
509        simError();
510      }
511 <    simnfo->box_x = the_globals->getBoxX();
511 >    boxVector[0] = the_globals->getBoxX();
512  
513      if( !the_globals->haveBoxY() ){
514        sprintf( painCave.errMsg,
# Line 508 | Line 516 | void SimSetup::createSim( void ){
516        painCave.isFatal = 1;
517        simError();
518      }
519 <    simnfo->box_y = the_globals->getBoxY();
519 >    boxVector[1] = the_globals->getBoxY();
520  
521      if( !the_globals->haveBoxZ() ){
522        sprintf( painCave.errMsg,
# Line 516 | Line 524 | void SimSetup::createSim( void ){
524        painCave.isFatal = 1;
525        simError();
526      }
527 <    simnfo->box_z = the_globals->getBoxZ();
527 >    boxVector[2] = the_globals->getBoxZ();
528 >
529 >    simnfo->setBox( boxVector );
530    }
531  
532   #ifdef IS_MPI
# Line 546 | Line 556 | void SimSetup::createSim( void ){
556        painCave.isFatal = 0;
557        simError();
558        double smallest;
559 <      smallest = simnfo->box_x;
560 <      if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
561 <      if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
559 >      smallest = simnfo->boxLx;
560 >      if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
561 >      if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
562        simnfo->ecr = 0.5 * smallest;
563      } else {
564        simnfo->ecr        = the_globals->getECR();
# Line 586 | Line 596 | void SimSetup::createSim( void ){
596          painCave.isFatal = 0;
597          simError();
598          double smallest;
599 <        smallest = simnfo->box_x;
600 <        if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
601 <        if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
599 >        smallest = simnfo->boxLx;
600 >        if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
601 >        if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
602          simnfo->ecr = 0.5 * smallest;
603        } else {
604          simnfo->ecr        = the_globals->getECR();
# Line 770 | Line 780 | void SimSetup::createSim( void ){
780    // make the integrator
781    
782    
783 <  NVT* myNVT = NULL;
783 >  NVT*  myNVT = NULL;
784 >  NPTi* myNPTi = NULL;
785 >  NPTf* myNPTf = NULL;
786    switch( ensembleCase ){
787  
788    case NVE_ENS:
# Line 783 | Line 795 | void SimSetup::createSim( void ){
795  
796      if (the_globals->haveTauThermostat())
797        myNVT->setTauThermostat(the_globals->getTauThermostat());
798 <    else if (the_globals->haveQmass())
787 <      myNVT->setQmass(the_globals->getQmass());
798 >
799      else {
800        sprintf( painCave.errMsg,
801                 "SimSetup error: If you use the NVT\n"
802 <               "    ensemble, you must set either tauThermostat or qMass.\n"
803 <               "    Neither of these was found in the BASS file.\n");
802 >               "    ensemble, you must set tauThermostat.\n");
803 >      painCave.isFatal = 1;
804 >      simError();
805 >    }
806 >    break;
807 >
808 >  case NPTi_ENS:
809 >    myNPTi = new NPTi( simnfo, the_ff );
810 >    myNPTi->setTargetTemp( the_globals->getTargetTemp());
811 >
812 >    if (the_globals->haveTargetPressure())
813 >      myNPTi->setTargetPressure(the_globals->getTargetPressure());
814 >    else {
815 >      sprintf( painCave.errMsg,
816 >               "SimSetup error: If you use a constant pressure\n"
817 >               "    ensemble, you must set targetPressure in the BASS file.\n");
818        painCave.isFatal = 1;
819        simError();
820      }
821 +    
822 +    if( the_globals->haveTauThermostat() )
823 +      myNPTi->setTauThermostat( the_globals->getTauThermostat() );
824 +    else{
825 +      sprintf( painCave.errMsg,
826 +               "SimSetup error: If you use an NPT\n"
827 +               "    ensemble, you must set tauThermostat.\n");
828 +      painCave.isFatal = 1;
829 +      simError();
830 +    }
831 +
832 +    if( the_globals->haveTauBarostat() )
833 +      myNPTi->setTauBarostat( the_globals->getTauBarostat() );
834 +    else{
835 +      sprintf( painCave.errMsg,
836 +               "SimSetup error: If you use an NPT\n"
837 +               "    ensemble, you must set tauBarostat.\n");
838 +      painCave.isFatal = 1;
839 +      simError();
840 +    }
841      break;
842  
843 +  case NPTf_ENS:
844 +    myNPTf = new NPTf( simnfo, the_ff );
845 +    myNPTf->setTargetTemp( the_globals->getTargetTemp());
846 +
847 +    if (the_globals->haveTargetPressure())
848 +      myNPTf->setTargetPressure(the_globals->getTargetPressure());
849 +    else {
850 +      sprintf( painCave.errMsg,
851 +               "SimSetup error: If you use a constant pressure\n"
852 +               "    ensemble, you must set targetPressure in the BASS file.\n");
853 +      painCave.isFatal = 1;
854 +      simError();
855 +    }    
856 +
857 +    if( the_globals->haveTauThermostat() )
858 +      myNPTf->setTauThermostat( the_globals->getTauThermostat() );
859 +    else{
860 +      sprintf( painCave.errMsg,
861 +               "SimSetup error: If you use an NPT\n"
862 +               "    ensemble, you must set tauThermostat.\n");
863 +      painCave.isFatal = 1;
864 +      simError();
865 +    }
866 +
867 +    if( the_globals->haveTauBarostat() )
868 +      myNPTf->setTauBarostat( the_globals->getTauBarostat() );
869 +    else{
870 +      sprintf( painCave.errMsg,
871 +               "SimSetup error: If you use an NPT\n"
872 +               "    ensemble, you must set tauBarostat.\n");
873 +      painCave.isFatal = 1;
874 +      simError();
875 +    }
876 +    break;
877 +    
878 +    
879 +
880    default:
881      sprintf( painCave.errMsg,
882               "SimSetup Error. Unrecognized ensemble in case statement.\n");
# Line 1115 | Line 1197 | void SimSetup::initFromBass( void ){
1197      have_extra =1;
1198  
1199      n_cells = (int)temp3 - 1;
1200 <    cellx = simnfo->box_x / temp3;
1201 <    celly = simnfo->box_y / temp3;
1202 <    cellz = simnfo->box_z / temp3;
1200 >    cellx = simnfo->boxLx / temp3;
1201 >    celly = simnfo->boxLy / temp3;
1202 >    cellz = simnfo->boxLz / temp3;
1203      n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1204      temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1205      n_per_extra = (int)ceil( temp1 );
# Line 1132 | Line 1214 | void SimSetup::initFromBass( void ){
1214    }
1215    else{
1216      n_cells = (int)temp3;
1217 <    cellx = simnfo->box_x / temp3;
1218 <    celly = simnfo->box_y / temp3;
1219 <    cellz = simnfo->box_z / temp3;
1217 >    cellx = simnfo->boxLx / temp3;
1218 >    celly = simnfo->boxLy / temp3;
1219 >    cellz = simnfo->boxLz / temp3;
1220    }
1221  
1222    current_mol = 0;

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