--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/09 15:33:46	582
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/09 22:14:06	586
@@ -780,7 +780,9 @@ void SimSetup::createSim( void ){
   // make the integrator
   
   
-  NVT* myNVT = NULL;
+  NVT*  myNVT = NULL;
+  NPTi* myNPTi = NULL;
+  NPTf* myNPTf = NULL;
   switch( ensembleCase ){
 
   case NVE_ENS:
@@ -793,17 +795,87 @@ void SimSetup::createSim( void ){
 
     if (the_globals->haveTauThermostat()) 
       myNVT->setTauThermostat(the_globals->getTauThermostat());
-//     else if (the_globals->haveQmass())
-//       myNVT->setQmass(the_globals->getQmass());
+
     else {
       sprintf( painCave.errMsg,
                "SimSetup error: If you use the NVT\n"
-               "    ensemble, you must set either tauThermostat or qMass.\n"
-               "    Neither of these was found in the BASS file.\n");
+               "    ensemble, you must set tauThermostat.\n");
+      painCave.isFatal = 1;
+      simError();
+    }
+    break;
+
+  case NPTi_ENS:
+    myNPTi = new NPTi( simnfo, the_ff );
+    myNPTi->setTargetTemp( the_globals->getTargetTemp());
+
+    if (the_globals->haveTargetPressure())
+      myNPTi->setTargetPressure(the_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( the_globals->haveTauThermostat() )
+      myNPTi->setTauThermostat( the_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( the_globals->haveTauBarostat() )
+      myNPTi->setTauBarostat( the_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 NPTf_ENS:
+    myNPTf = new NPTf( simnfo, the_ff );
+    myNPTf->setTargetTemp( the_globals->getTargetTemp());
+
+    if (the_globals->haveTargetPressure())
+      myNPTf->setTargetPressure(the_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( the_globals->haveTauThermostat() )
+      myNPTf->setTauThermostat( the_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( the_globals->haveTauBarostat() )
+      myNPTf->setTauBarostat( the_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,