--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/08/07 21:47:18	670
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/08/11 19:40:06	676
@@ -22,12 +22,6 @@
 #define NPTf_ENS       3
 #define NPTim_ENS      4
 #define NPTfm_ENS      5
-#define NVEZCONS_ENS   6
-#define NVTZCONS_ENS   7
-#define NPTiZCONS_ENS  8
-#define NPTfZCONS_ENS  9
-#define NPTimZCONS_ENS 10
-#define NPTfmZCONS_ENS 11
 
 #define FF_DUFF 0
 #define FF_LJ   1
@@ -639,15 +633,6 @@ void SimSetup::gatherInfo( void ){
   else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
   else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
   else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
-
-  else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS;
-  else if( !strcasecmp( ensemble, "NVTZCONS"))  ensembleCase = NVTZCONS_ENS;
-  else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPTZCONS"))
-    ensembleCase = NPTiZCONS_ENS;
-  else if( !strcasecmp( ensemble, "NPTfZCONS"))  ensembleCase = NPTfZCONS_ENS;
-  else if( !strcasecmp( ensemble, "NPTimZCONS"))  ensembleCase = NPTimZCONS_ENS;
-  else if( !strcasecmp( ensemble, "NPTfmZCONS"))  ensembleCase = NPTfmZCONS_ENS;
-  
   else{
     sprintf( painCave.errMsg,
 	     "SimSetup Warning. Unrecognized Ensemble -> %s, "
@@ -1367,23 +1352,29 @@ void SimSetup::makeIntegrator( void ){
   NPTf<RealIntegrator>* myNPTf = NULL;
   NPTim<RealIntegrator>* myNPTim = NULL;
   NPTfm<RealIntegrator>* myNPTfm = NULL;
-  ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL;
-  ZConstraint<NVT<RealIntegrator> >* myNVTZCons = NULL;
-  ZConstraint<NPTi<RealIntegrator> >* myNPTiZCons = NULL;
-  ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL;
-  ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL;
-  ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL;
         
   for(k=0; k<nInfo; k++){
     
     switch( ensembleCase ){
       
     case NVE_ENS:
-      new NVE<RealIntegrator>( &(info[k]), the_ff );
+	if (haveZConstraint){
+         setupZConstraint();
+	   new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
+	}
+
+	else
+        new NVE<RealIntegrator>( &(info[k]), the_ff );
       break;
       
     case NVT_ENS:
-      myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
+	if (haveZConstraint){
+         setupZConstraint();
+	   myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
+	}
+	else
+        myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
+
       myNVT->setTargetTemp(globals->getTargetTemp());
       
       if (globals->haveTauThermostat()) 
@@ -1399,8 +1390,14 @@ void SimSetup::makeIntegrator( void ){
       break;
       
     case NPTi_ENS:
-      myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
-      myNPTi->setTargetTemp( globals->getTargetTemp() );
+	if (haveZConstraint){
+         setupZConstraint();
+	   myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
+	}
+	else
+        myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
+
+	myNPTi->setTargetTemp( globals->getTargetTemp() );
       
       if (globals->haveTargetPressure())
 	myNPTi->setTargetPressure(globals->getTargetPressure());
@@ -1434,7 +1431,13 @@ void SimSetup::makeIntegrator( void ){
       break;
       
     case NPTf_ENS:
-      myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
+	if (haveZConstraint){
+         setupZConstraint();
+	   myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
+	}
+	else
+        myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
+
       myNPTf->setTargetTemp( globals->getTargetTemp());
       
       if (globals->haveTargetPressure())
@@ -1469,8 +1472,14 @@ void SimSetup::makeIntegrator( void ){
       break;
       
     case NPTim_ENS:
-      myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
-      myNPTim->setTargetTemp( globals->getTargetTemp());
+	if (haveZConstraint){
+         setupZConstraint();
+	   myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
+	}
+	else
+        myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
+
+	myNPTim->setTargetTemp( globals->getTargetTemp());
       
       if (globals->haveTargetPressure())
 	myNPTim->setTargetPressure(globals->getTargetPressure());
@@ -1504,8 +1513,14 @@ void SimSetup::makeIntegrator( void ){
       break;
       
     case NPTfm_ENS:
-      myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
-      myNPTfm->setTargetTemp( globals->getTargetTemp());
+	if (haveZConstraint){
+         setupZConstraint();
+	   myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
+	}
+	else
+        myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
+
+	myNPTfm->setTargetTemp( globals->getTargetTemp());
       
       if (globals->haveTargetPressure())
 	myNPTfm->setTargetPressure(globals->getTargetPressure());
@@ -1529,204 +1544,15 @@ void SimSetup::makeIntegrator( void ){
       
       if( globals->haveTauBarostat() )
 	myNPTfm->setTauBarostat( globals->getTauBarostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauBarostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      break;
-      
-    case NVEZCONS_ENS:
-      
-      
-      //setup index of z-constraint molecules, z-constraint sampel time
-      //and z-constraint force output name. These parameter should be known 
-      //before constructing the z-constraint integrator 
-      setupZConstraint();
-      
-      myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
-      
-      break;
-      
-      
-    case NVTZCONS_ENS:
-      
-      setupZConstraint();
-      
-      myNVTZCons = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
-      myNVTZCons->setTargetTemp(globals->getTargetTemp());
-      
-      if (globals->haveTauThermostat()) 
-	myNVTZCons->setTauThermostat(globals->getTauThermostat());
-      
-      else {
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use the NVT\n"
-		 "    ensemble, you must set tauThermostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }    
-      break;    
-      
-    case NPTiZCONS_ENS:
-      
-      setupZConstraint();
-      
-      myNPTiZCons = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
-      myNPTiZCons->setTargetTemp( globals->getTargetTemp() );
-      
-      if (globals->haveTargetPressure())
-	myNPTiZCons->setTargetPressure(globals->getTargetPressure());
-      else {
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use a constant pressure\n"
-		 "    ensemble, you must set targetPressure in the BASS file.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      
-      if( globals->haveTauThermostat() )
-	myNPTiZCons->setTauThermostat( globals->getTauThermostat() );
       else{
 	sprintf( painCave.errMsg,
 		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauThermostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      
-      if( globals->haveTauBarostat() )
-	myNPTiZCons->setTauBarostat( globals->getTauBarostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
 		 "    ensemble, you must set tauBarostat.\n");
 	painCave.isFatal = 1;
 	simError();
-      }   
-      
-      break;
-      
-    case NPTfZCONS_ENS:
-      
-      setupZConstraint();
-      
-      myNPTfZCons = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
-      myNPTfZCons->setTargetTemp( globals->getTargetTemp());
-      
-      if (globals->haveTargetPressure())
-	myNPTfZCons->setTargetPressure(globals->getTargetPressure());
-      else {
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use a constant pressure\n"
-		 "    ensemble, you must set targetPressure in the BASS file.\n");
-	painCave.isFatal = 1;
-	simError();
-      }    
-      
-      if( globals->haveTauThermostat() )
-	myNPTfZCons->setTauThermostat( globals->getTauThermostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauThermostat.\n");
-	painCave.isFatal = 1;
-	simError();
       }
-      
-      if( globals->haveTauBarostat() )
-	myNPTfZCons->setTauBarostat( globals->getTauBarostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauBarostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }   
-      
-      break;  
-      
-    case NPTimZCONS_ENS:
-      
-      setupZConstraint();
-      
-      myNPTimZCons = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
-      myNPTimZCons->setTargetTemp( globals->getTargetTemp());
-      
-      if (globals->haveTargetPressure())
-	myNPTimZCons->setTargetPressure(globals->getTargetPressure());
-      else {
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use a constant pressure\n"
-		 "    ensemble, you must set targetPressure in the BASS file.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      
-      if( globals->haveTauThermostat() )
-	myNPTimZCons->setTauThermostat( globals->getTauThermostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauThermostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      
-      if( globals->haveTauBarostat() )
-	myNPTimZCons->setTauBarostat( globals->getTauBarostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauBarostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }   
-      
       break;
       
-    case NPTfmZCONS_ENS:
-      
-      setupZConstraint();
-      
-      myNPTfmZCons = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
-      myNPTfmZCons->setTargetTemp( globals->getTargetTemp());
-      
-      if (globals->haveTargetPressure())
-	myNPTfmZCons->setTargetPressure(globals->getTargetPressure());
-      else {
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use a constant pressure\n"
-		 "    ensemble, you must set targetPressure in the BASS file.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      
-      if( globals->haveTauThermostat() )
-	myNPTfmZCons->setTauThermostat( globals->getTauThermostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauThermostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }
-      
-      if( globals->haveTauBarostat() )
-	myNPTfmZCons->setTauBarostat( globals->getTauBarostat() );
-      else{
-	sprintf( painCave.errMsg,
-		 "SimSetup error: If you use an NPT\n"
-		 "    ensemble, you must set tauBarostat.\n");
-	painCave.isFatal = 1;
-	simError();
-      }    
-      break;       
-      
-      
-      
     default:
       sprintf( painCave.errMsg,
 	       "SimSetup Error. Unrecognized ensemble in case statement.\n");