--- branches/mmeineke/OOPSE/libmdtools/ForceFields.cpp	2003/03/21 17:42:12	377
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2003/03/27 21:07:14	428
@@ -2,6 +2,7 @@
 
 #ifdef IS_MPI
 #include <mpi.h>
+#include <mpi++.h>
 #endif // is_mpi
 
 
@@ -11,6 +12,27 @@
 #include "fortranWrappers.hpp"
 
 
+void ForceFields::calcRcut( void ){
+
+#ifdef IS_MPI
+  double tempBig = bigSigma;
+  MPI::COMM_WORLD.Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX );
+#endif  //is_mpi
+
+  //calc rCut and rList
+
+  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)) 
+    entry_plug->rCut = entry_plug->box_y / 2.0;
+  if(entry_plug->rCut > (entry_plug->box_z / 2.0)) 
+    entry_plug->rCut = entry_plug->box_z / 2.0;
+  
+  entry_plug->rList = entry_plug->rCut + 1.0;
+  
+}
+
 void ForceFields::doForces( int calcPot, int calcStress ){
 
   int i, isError;
@@ -31,16 +53,22 @@ void ForceFields::doForces( int calcPot, int calcStres
     entry_plug->atoms[i]->zeroForces();
   }
 
+  for(i=0; i<entry_plug->n_mol; i++ ){
+    entry_plug->molecules[i].calcForces();
+  }
+
   frc = Atom::getFrcArray();
   pos = Atom::getPosArray();
   trq = Atom::getTrqArray();
   A   = Atom::getAmatArray();
   u_l = Atom::getUlArray();
-
   tau = entry_plug->tau;
-    
+
+  
   isError = 0;
   entry_plug->lrPot = 0.0;
+
+  
   fortranForceLoop( pos,
 		    A,
 		    u_l,