--- trunk/OOPSE/libmdtools/ForceFields.cpp	2003/03/27 20:12:15	423
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2003/04/07 21:16:35	472
@@ -15,12 +15,13 @@ void ForceFields::calcRcut( void ){
 
 #ifdef IS_MPI
   double tempBig = bigSigma;
-  MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX );
+  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
+		 MPI_COMM_WORLD);
 #endif  //is_mpi
 
   //calc rCut and rList
 
-  entry_plug->rCut = 2.5 bigSigma;
+  entry_plug->rCut = 2.5 * bigSigma;
   if(entry_plug->rCut > (entry_plug->box_x / 2.0)) 
     entry_plug->rCut = entry_plug->box_x / 2.0;
   if(entry_plug->rCut > (entry_plug->box_y / 2.0)) 
@@ -40,20 +41,38 @@ void ForceFields::doForces( int calcPot, int calcStres
   double* trq;
   double* tau;
   double* A;
-  double* u_l;
+  double* u_l;;
+  DirectionalAtom* dAtom;
 
+  double ut[3];
+
+  //u_l = new double[entry_plug->n_atoms];
+
   short int passedCalcPot = (short int)calcPot;
   short int passedCalcStress = (short int)calcStress;
 
   // forces are zeroed here, before any are acumulated.
   // NOTE: do not rezero the forces in Fortran.
 
+
   for(i=0; i<entry_plug->n_atoms; i++){
     entry_plug->atoms[i]->zeroForces();
+
+//     if( entry_plug->atoms[i]->isDirectional() ){
+//       dAtom = (DirectionalAtom *)entry_plug->atoms[i];
+//       dAtom->getU(ut);
+    
+
+//       if(dAtom->getIndex()== 1){
+// 	std::cerr << "atom 2's u_l = " << ut[0] << ", " << ut[1]
+// 		  << ", " << ut[2] << "\n";
+//       }
+//     }
+    
   }
 
   for(i=0; i<entry_plug->n_mol; i++ ){
-    entry_plug->molecules[i]->calc_forces();
+    entry_plug->molecules[i].calcForces();
   }
 
   frc = Atom::getFrcArray();
@@ -61,12 +80,17 @@ void ForceFields::doForces( int calcPot, int calcStres
   trq = Atom::getTrqArray();
   A   = Atom::getAmatArray();
   u_l = Atom::getUlArray();
-
   tau = entry_plug->tau;
-    
+
+  
   isError = 0;
   entry_plug->lrPot = 0.0;
+  tau[0] = 0.0;
+  tau[1] = 0.0;
+  tau[2] = 0.0;
+  
 
+
   
   fortranForceLoop( pos,
 		    A,
@@ -80,6 +104,8 @@ void ForceFields::doForces( int calcPot, int calcStres
 		    &isError );
 
 
+  //  delete[] u_l;
+
   if( isError ){
     sprintf( painCave.errMsg,
 	     "Error returned from the fortran force calculation.\n" );