--- trunk/OOPSE/libmdtools/ForceFields.cpp	2004/06/01 17:15:43	1212
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2004/06/10 17:09:16	1258
@@ -193,18 +193,13 @@ void ForceFields::doForces( int calcPot, int calcStres
     simError();
   }
 
-  for(i=0; i<entry_plug->n_mol; i++ ){
-    entry_plug->molecules[i].atoms2rigidBodies();
-  }
-
-
   if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
-
+    
     factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
-    for (i=0; i < entry_plug->integrableObjects.size(); i++) {
+    for (i=0; i < entry_plug->n_atoms; i++) {
       for (j=0; j< 3; j++) 
 	frc[3*i + j] *= factor; 
-      if (entry_plug->integrableObjects[i]->isDirectional()) {
+      if (entry_plug->atoms[i]->isDirectional()) {
 	for (j=0; j< 3; j++) 
 	  trq[3*i + j] *= factor;
       }
@@ -214,24 +209,27 @@ void ForceFields::doForces( int calcPot, int calcStres
     entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects);
     entry_plug->vHarm = entry_plug->restraint->getVharm();
   }
-
+  
   if (entry_plug->useLiquidThermInt) {
-
+    
     factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
-    for (i=0; i < entry_plug->integrableObjects.size(); i++) {
+    for (i=0; i < entry_plug->n_atoms; i++) {
       for (j=0; j< 3; j++) 
 	frc[3*i + j] *= factor; 
-      if (entry_plug->integrableObjects[i]->isDirectional()) {
+      if (entry_plug->atoms[i]->isDirectional()) {
 	for (j=0; j< 3; j++) 
 	  trq[3*i + j] *= factor;
       }
     }
     entry_plug->vRaw = entry_plug->lrPot;
     entry_plug->lrPot *= factor;
-    entry_plug->lrPot += entry_plug->restraint->Calc_Restraint_Forces(entry_plug->integrableObjects);
-    entry_plug->vHarm = entry_plug->restraint->getVharm();
   }
 
+  for(i=0; i<entry_plug->n_mol; i++ ){
+    entry_plug->molecules[i].atoms2rigidBodies();
+  }
+
+
 #ifdef IS_MPI
   sprintf( checkPointMsg,
 	   "returned from the force calculation.\n" );