--- trunk/OOPSE/libmdtools/ForceFields.cpp	2003/04/09 13:59:35	484
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2003/10/28 16:03:37	829
@@ -1,5 +1,10 @@
-#include <cstdlib>
+#include <iostream>
 
+using namespace std;
+
+
+#include <stdlib.h>
+
 #ifdef IS_MPI
 #include <mpi.h>
 #endif // is_mpi
@@ -21,16 +26,8 @@ void ForceFields::calcRcut( void ){
 
   //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;
-  
+  entry_plug->setRcut( 2.5 * bigSigma );  
+    
 }
 
 void ForceFields::doForces( int calcPot, int calcStress ){
@@ -41,7 +38,7 @@ void ForceFields::doForces( int calcPot, int calcStres
   double* trq;
   double* A;
   double* u_l;;
-  DirectionalAtom* dAtom;
+  SimState* config;
 
   short int passedCalcPot = (short int)calcPot;
   short int passedCalcStress = (short int)calcStress;
@@ -57,12 +54,14 @@ void ForceFields::doForces( int calcPot, int calcStres
     entry_plug->molecules[i].calcForces();
   }
 
-  frc = Atom::getFrcArray();
-  pos = Atom::getPosArray();
-  trq = Atom::getTrqArray();
-  A   = Atom::getAmatArray();
-  u_l = Atom::getUlArray();
+  config = entry_plug->getConfiguration();
   
+  frc = config->getFrcArray();
+  pos = config->getPosArray();
+  trq = config->getTrqArray();
+  A   = config->getAmatArray();
+  u_l = config->getUlArray();
+
   isError = 0;
   entry_plug->lrPot = 0.0;
 
@@ -93,6 +92,7 @@ void ForceFields::doForces( int calcPot, int calcStres
 	   "returned from the force calculation.\n" );
   MPIcheckPoint();
 #endif // is_mpi
+  
 
 }