--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/06/20 20:29:36	561
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/15 03:27:24	605
@@ -14,10 +14,14 @@
 
 // some defines for ensemble and Forcefield  cases
 
-#define NVE_ENS 0
-#define NVT_ENS 1
-#define NPT_ENS 2
+#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
 
@@ -112,7 +116,11 @@ void SimSetup::createSim( void ){
 
   if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
   else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
-  else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
+  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, "
@@ -479,19 +487,23 @@ void SimSetup::createSim( void ){
 
   // get some of the tricky things that may still be in the globals
 
-  
+  double boxVector[3];
   if( the_globals->haveBox() ){
-    simnfo->box_x = the_globals->getBox();
-    simnfo->box_y = the_globals->getBox();
-    simnfo->box_z = the_globals->getBox();
+    boxVector[0] = the_globals->getBox();
+    boxVector[1] = the_globals->getBox();
+    boxVector[2] = the_globals->getBox();
+    
+    simnfo->setBox( boxVector );
   }
   else if( the_globals->haveDensity() ){
 
     double vol;
     vol = (double)tot_nmol / the_globals->getDensity();
-    simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
-    simnfo->box_y = simnfo->box_x;
-    simnfo->box_z = simnfo->box_x;
+     boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
+     boxVector[1] = boxVector[0];
+     boxVector[2] = boxVector[0];
+
+    simnfo->setBox( boxVector );
   }
   else{
     if( !the_globals->haveBoxX() ){
@@ -500,7 +512,7 @@ void SimSetup::createSim( void ){
       painCave.isFatal = 1;
       simError();
     }
-    simnfo->box_x = the_globals->getBoxX();
+    boxVector[0] = the_globals->getBoxX();
 
     if( !the_globals->haveBoxY() ){
       sprintf( painCave.errMsg,
@@ -508,7 +520,7 @@ void SimSetup::createSim( void ){
       painCave.isFatal = 1;
       simError();
     }
-    simnfo->box_y = the_globals->getBoxY();
+    boxVector[1] = the_globals->getBoxY();
 
     if( !the_globals->haveBoxZ() ){
       sprintf( painCave.errMsg,
@@ -516,7 +528,9 @@ void SimSetup::createSim( void ){
       painCave.isFatal = 1;
       simError();
     }
-    simnfo->box_z = the_globals->getBoxZ();
+    boxVector[2] = the_globals->getBoxZ();
+
+    simnfo->setBox( boxVector );
   }
 
 #ifdef IS_MPI
@@ -546,9 +560,9 @@ void SimSetup::createSim( void ){
       painCave.isFatal = 0;
       simError();
       double smallest;
-      smallest = simnfo->box_x;
-      if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
-      if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
+      smallest = simnfo->boxLx;
+      if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
+      if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
       simnfo->ecr = 0.5 * smallest;
     } else {
       simnfo->ecr        = the_globals->getECR();
@@ -586,9 +600,9 @@ void SimSetup::createSim( void ){
         painCave.isFatal = 0;
         simError();
         double smallest;
-        smallest = simnfo->box_x;
-        if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
-        if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
+        smallest = simnfo->boxLx;
+        if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
+        if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
         simnfo->ecr = 0.5 * smallest;
       } else {
         simnfo->ecr        = the_globals->getECR();
@@ -770,7 +784,12 @@ void SimSetup::createSim( void ){
   // make the integrator
   
   
-  NVT* myNVT = NULL;
+  NVT*  myNVT = NULL;
+  NPTi* myNPTi = NULL;
+  NPTf* myNPTf = NULL;
+  NPTim* myNPTim = NULL;
+  NPTfm* myNPTfm = NULL;
+
   switch( ensembleCase ){
 
   case NVE_ENS:
@@ -783,18 +802,156 @@ 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;
+
+  case NPTfm_ENS:
+    myNPTfm = new NPTfm( simnfo, the_ff );
+    myNPTfm->setTargetTemp( the_globals->getTargetTemp());
+
+    if (the_globals->haveTargetPressure())
+      myNPTfm->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() )
+      myNPTfm->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() )
+      myNPTfm->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");
@@ -1115,9 +1272,9 @@ void SimSetup::initFromBass( void ){
     have_extra =1;
 
     n_cells = (int)temp3 - 1;
-    cellx = simnfo->box_x / temp3;
-    celly = simnfo->box_y / temp3;
-    cellz = simnfo->box_z / temp3;
+    cellx = simnfo->boxLx / temp3;
+    celly = simnfo->boxLy / temp3;
+    cellz = simnfo->boxLz / temp3;
     n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
     temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
     n_per_extra = (int)ceil( temp1 );
@@ -1132,9 +1289,9 @@ void SimSetup::initFromBass( void ){
   }
   else{
     n_cells = (int)temp3;
-    cellx = simnfo->box_x / temp3;
-    celly = simnfo->box_y / temp3;
-    cellz = simnfo->box_z / temp3;
+    cellx = simnfo->boxLx / temp3;
+    celly = simnfo->boxLy / temp3;
+    cellz = simnfo->boxLz / temp3;
   }
 
   current_mol = 0;