--- trunk/OOPSE/libmdtools/ForceFields.cpp	2004/05/20 20:24:07	1180
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2004/06/01 17:15:43	1212
@@ -198,21 +198,37 @@ void ForceFields::doForces( int calcPot, int calcStres
   }
 
 
-  if (entry_plug->useThermInt) {
-    myStunts = entry_plug->integrableObjects;
+  if (entry_plug->useSolidThermInt && !entry_plug->useLiquidThermInt) {
 
     factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
-    for (i=0; i < myStunts.size(); i++) {
+    for (i=0; i < entry_plug->integrableObjects.size(); i++) {
       for (j=0; j< 3; j++) 
 	frc[3*i + j] *= factor; 
-      if (myStunts[i]->isDirectional()) {
+      if (entry_plug->integrableObjects[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(myStunts);
+    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 (j=0; j< 3; j++) 
+	frc[3*i + j] *= factor; 
+      if (entry_plug->integrableObjects[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();
   }
 
@@ -250,15 +266,19 @@ void ForceFields::initRestraints(){
 
 
 void ForceFields::initRestraints(){
-
+  int i;
   // store the initial info.
-  entry_plug->restraint->Store_Init_Info();
+  // set the omega values to zero
+  for (i=0; i<entry_plug->integrableObjects.size(); i++)
+    entry_plug->integrableObjects[i]->setZangle( 0.0 );
 
+  entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects);
+
 }
 
 void ForceFields::dumpzAngle(){
 
   // store the initial info.
-  entry_plug->restraint->Write_zAngle_File();
+  entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects);
 
 }