--- trunk/OOPSE/libmdtools/ForceFields.cpp	2004/05/12 16:38:45	1167
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2004/05/20 20:24:07	1180
@@ -81,6 +81,7 @@ void ForceFields::doForces( int calcPot, int calcStres
   double* u_l;
   double* rc;
   double* massRatio;
+  double factor;
   SimState* config;
 
   Molecule* myMols;
@@ -197,6 +198,24 @@ void ForceFields::doForces( int calcPot, int calcStres
   }
 
 
+  if (entry_plug->useThermInt) {
+    myStunts = entry_plug->integrableObjects;
+
+    factor = pow(entry_plug->thermIntLambda, entry_plug->thermIntK);
+    for (i=0; i < myStunts.size(); i++) {
+      for (j=0; j< 3; j++) 
+	frc[3*i + j] *= factor; 
+      if (myStunts[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->vHarm = entry_plug->restraint->getVharm();
+  }
+
 #ifdef IS_MPI
   sprintf( checkPointMsg,
 	   "returned from the force calculation.\n" );
@@ -228,3 +247,18 @@ void ForceFields::initFortran(int ljMixPolicy, int use
 #endif // is_mpi
   
 }
+
+
+void ForceFields::initRestraints(){
+
+  // store the initial info.
+  entry_plug->restraint->Store_Init_Info();
+
+}
+
+void ForceFields::dumpzAngle(){
+
+  // store the initial info.
+  entry_plug->restraint->Write_zAngle_File();
+
+}