--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/04/07 21:42:19	474
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/04/08 21:35:49	481
@@ -87,13 +87,58 @@ void SimSetup::createSim( void ){
   if( !strcasecmp( ensemble, "NPT" ) ) {
     the_extendedsystem = new ExtendedSystem( simnfo );
     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
-    the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
-    the_extendedsystem->setQmass(the_globals->getQmass());
-    the_extendedsystem->setTauRelax(the_globals->getTauRelax());
+    if (the_globals->haveTargetPressure())
+      the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
+    else {
+      sprintf( painCave.errMsg,
+               "SimSetup error: If you use the constant pressure\n"
+               "    ensemble, you must set targetPressure.\n"
+               "    This was found in the BASS file.\n");
+      painCave.isFatal = 1;
+      simError();
+    }
+
+    if (the_globals->haveTauThermostat()) 
+      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
+    else if (the_globals->haveQmass())
+      the_extendedsystem->setQmass(the_globals->getQmass());
+    else {
+      sprintf( painCave.errMsg,
+               "SimSetup error: If you use one of the constant temperature\n"
+               "    ensembles, you must set either tauThermostat or qMass.\n"
+               "    Neither of these was found in the BASS file.\n");
+      painCave.isFatal = 1;
+      simError();
+    }
+
+    if (the_globals->haveTauBarostat())
+      the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
+    else {
+      sprintf( painCave.errMsg,
+               "SimSetup error: If you use the constant pressure\n"
+               "    ensemble, you must set tauBarostat.\n"
+               "    This was found in the BASS file.\n");
+      painCave.isFatal = 1;
+      simError();
+    }
+
   } else if ( !strcasecmp( ensemble, "NVT") ) {
     the_extendedsystem = new ExtendedSystem( simnfo );
     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
-    the_extendedsystem->setQmass(the_globals->getQmass());    
+
+    if (the_globals->haveTauThermostat()) 
+      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
+    else if (the_globals->haveQmass())
+      the_extendedsystem->setQmass(the_globals->getQmass());
+    else {
+      sprintf( painCave.errMsg,
+               "SimSetup error: If you use one of the constant temperature\n"
+               "    ensembles, you must set either tauThermostat or qMass.\n"
+               "    Neither of these was found in the BASS file.\n");
+      painCave.isFatal = 1;
+      simError();
+    }
+
   } else if ( !strcasecmp( ensemble, "NVE") ) {
   } else {
     sprintf( painCave.errMsg,