--- trunk/OOPSE/libmdtools/ForceFields.cpp	2004/05/11 21:14:26	1158
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2004/05/12 16:38:45	1167
@@ -92,11 +92,8 @@ void ForceFields::doForces( int calcPot, int calcStres
   int numCutoffGroups;
   CutoffGroup* myCutoffGroup;
   vector<CutoffGroup*>::iterator iterCutoff;
-  Atom* cutoffAtom;
-  vector<Atom*>::iterator iterAtom;  
   double com[3];
-  double tempPos[3];
-  int atomIndex;
+  vector<double> rcGroup;
   
   short int passedCalcPot = (short int)calcPot;
   short int passedCalcStress = (short int)calcStress;
@@ -131,46 +128,25 @@ void ForceFields::doForces( int calcPot, int calcStres
   u_l = config->getUlArray();
 
   if(entry_plug->haveCutoffGroups){
-    //if 
     myMols = entry_plug->molecules;
     numMol = entry_plug->n_mol;
     for(int i  = 0; i < numMol; i++){
-      numAtom = myMols[i].getNAtoms();
-      myAtoms = myMols[i].getMyAtoms();
-
-      
-      for(int j = 0; j < numAtom; j++){
-#ifdef IS_MPI
-        atomIndex = myAtoms[j]->getGlobalIndex();
-#else
-        atomIndex = myAtoms[j]->getIndex();
-#endif
-
-        if(myMols[i].belongToCutoffGroup(atomIndex))
-          continue;
-        else{
-          myAtoms[j]->getPos(tempPos);
-          myAtoms[j]->setRc(tempPos);
-        }
-          
-      }
         
       numCutoffGroups = myMols[i].getNCutoffGroups();
       for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff); myCutoffGroup != NULL; 
                                                     myCutoffGroup =myMols[i].nextCutoffGroup(iterCutoff)){
         //get center of mass of the cutoff group
-        myCutoffGroup->getCOM(com);
+        myCutoffGroup->getCOM(com); 
 
-        for(cutoffAtom = myCutoffGroup->beginAtom(iterAtom); cutoffAtom != NULL; 
-                                             cutoffAtom = myCutoffGroup->nextAtom(iterAtom)){
-          cutoffAtom->setRc(com);
-        }  
-                                
+        rcGroup.push_back(com[0]);
+        rcGroup.push_back(com[1]);
+        rcGroup.push_back(com[2]);
+        
       }// end for(myCutoffGroup)
       
     }//end for(int i = 0)
 
-    rc = config->getRcArray();
+    rc = &rcGroup[0];
   }
   else{
     // center of mass of the group is the same as position of the atom  if cutoff group does not exist