--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/04/07 14:30:36	466
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/04/08 21:35:49	481
@@ -87,10 +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());
+    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());
+
+    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,
@@ -106,7 +154,11 @@ void SimSetup::createSim( void ){
   strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
   simnfo->usePBC = the_globals->getPBC();
 	  
-  if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
+  int usesDipoles = 0;
+  if( !strcmp( force_field, "TraPPE_Ex" ) ){
+    the_ff = new TraPPE_ExFF();
+    usesDipoles = 1;
+  }
   else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
   else{
     sprintf( painCave.errMsg,
@@ -478,11 +530,11 @@ void SimSetup::createSim( void ){
     }
     simnfo->dielectric = the_globals->getDielectric();  
   } else {
-    if (simnfo->n_dipoles) {
+    if (usesDipoles) {
       
       if( !the_globals->haveECR() ){
         sprintf( painCave.errMsg,
-                 "SimSetup Warning: using default value of 1/2 the smallest"
+                 "SimSetup Warning: using default value of 1/2 the smallest "
                  "box length for the electrostaticCutoffRadius.\n"
                  "I hope you have a very fast processor!\n");
         painCave.isFatal = 0;
@@ -498,7 +550,7 @@ void SimSetup::createSim( void ){
       
       if( !the_globals->haveEST() ){
         sprintf( painCave.errMsg,
-                 "SimSetup Warning: using default value of 5% of the"
+                 "SimSetup Warning: using default value of 5%% of the "
                  "electrostaticCutoffRadius for the "
                  "electrostaticSkinThickness\n"
                  );
@@ -673,13 +725,21 @@ void SimSetup::createSim( void ){
 
 //   new AllLong( simnfo );
 
-  if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic(simnfo, 
-                                                           the_ff, 
-                                                           the_extendedsystem);
-  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, 
-                                                 the_ff, 
-                                                 the_extendedsystem );
 
+  if( !strcmp( force_field, "TraPPE_Ex" ) ){
+    new Symplectic(simnfo, the_ff, the_extendedsystem);
+    std::cerr << "called new Symplecic\n";
+    fprintf( stderr, "called new Symplectic. stderr\n" );
+  }
+  else if( !strcmp( force_field, "LJ" ) ){
+    new Verlet( *simnfo, the_ff, the_extendedsystem );
+    std::cerr << "called new Verlet\n";
+    fprintf( stderr, "called new Verlet. stderr\n" );
+  }
+  else {
+    std::cerr << "I'm a bug.\n";
+    fprintf( stderr, "Ima bug. stderr %s\n", force_field);
+  }
 #ifdef IS_MPI
   mpiSim->mpiRefresh();
 #endif