--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/06/25 21:12:14	567
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/09 13:56:36	580
@@ -16,7 +16,8 @@
 
 #define NVE_ENS 0
 #define NVT_ENS 1
-#define NPT_ENS 2
+#define NPTi_ENS 2
+#define NPTf_ENS 3
 
 #define FF_DUFF 0
 #define FF_LJ   1
@@ -112,7 +113,9 @@ 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{
     sprintf( painCave.errMsg,
 	     "SimSetup Warning. Unrecognized Ensemble -> %s, "
@@ -479,19 +482,23 @@ 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 +507,7 @@ 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 +515,7 @@ 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 +523,9 @@ 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 +555,9 @@ 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 +595,9 @@ 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();
@@ -1115,9 +1124,9 @@ 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 +1141,9 @@ 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;