--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/04/02 22:19:03	443
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/04/07 20:06:31	469
@@ -66,6 +66,7 @@ void SimSetup::createSim( void ){
 
   MakeStamps *the_stamps;
   Globals* the_globals;
+  ExtendedSystem* the_extendedsystem;
   int i, j;
 
   // get the stamps and globals;
@@ -80,16 +81,37 @@ void SimSetup::createSim( void ){
   // get the ones we know are there, yet still may need some work.
   n_components = the_globals->getNComponents();
   strcpy( force_field, the_globals->getForceField() );
+
+  // get the ensemble and set up an extended system if we need it:
   strcpy( ensemble, the_globals->getEnsemble() );
+  if( !strcasecmp( ensemble, "NPT" ) ) {
+    the_extendedsystem = new ExtendedSystem( simnfo );
+    the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
+    the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
+  } else if ( !strcasecmp( ensemble, "NVT") ) {
+    the_extendedsystem = new ExtendedSystem( simnfo );
+    the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
+  } else if ( !strcasecmp( ensemble, "NVE") ) {
+  } else {
+    sprintf( painCave.errMsg,
+	     "SimSetup Warning. Unrecognized Ensemble -> %s, "
+             "reverting to NVE for this simulation.\n",
+	     ensemble );
+    painCave.isFatal = 0;
+    simError();
+    strcpy( ensemble, "NVE" );
+  }  
   strcpy( simnfo->ensemble, ensemble );
 
   strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
   simnfo->usePBC = the_globals->getPBC();
 	  
-
-
-  if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
-  else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
+  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,
 	     "SimSetup Error. Unrecognized force field -> %s\n",
@@ -460,11 +482,11 @@ 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;
@@ -480,7 +502,7 @@ 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"
                  );
@@ -655,9 +677,21 @@ void SimSetup::createSim( void ){
 
 //   new AllLong( simnfo );
 
-  if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
-  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
 
+  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