--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/09 13:56:36	580
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/15 03:08:00	604
@@ -14,11 +14,14 @@
 
 // some defines for ensemble and Forcefield  cases
 
-#define NVE_ENS 0
-#define NVT_ENS 1
-#define NPTi_ENS 2
-#define NPTf_ENS 3
+#define NVE_ENS   0 
+#define NVT_ENS   1
+#define NPTi_ENS  2
+#define NPTf_ENS  3
+#define NPTim_ENS 4
+#define NPTfm_ENS 5
 
+
 #define FF_DUFF 0
 #define FF_LJ   1
 
@@ -116,6 +119,8 @@ void SimSetup::createSim( void ){
   else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) 
     ensembleCase = NPTi_ENS;
   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{
     sprintf( painCave.errMsg,
 	     "SimSetup Warning. Unrecognized Ensemble -> %s, "
@@ -779,7 +784,11 @@ void SimSetup::createSim( void ){
   // make the integrator
   
   
-  NVT* myNVT = NULL;
+  NVT*  myNVT = NULL;
+  NPTi* myNPTi = NULL;
+  NPTf* myNPTf = NULL;
+  NPTim* myNPTim = NULL;
+
   switch( ensembleCase ){
 
   case NVE_ENS:
@@ -792,18 +801,123 @@ 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;
+    
+  case NPTim_ENS:
+    myNPTim = new NPTim( simnfo, the_ff );
+    myNPTim->setTargetTemp( the_globals->getTargetTemp());
 
+    if (the_globals->haveTargetPressure())
+      myNPTim->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() )
+      myNPTim->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() )
+      myNPTim->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,
 	     "SimSetup Error. Unrecognized ensemble in case statement.\n");