--- trunk/OOPSE/libmdtools/ForceFields.cpp	2003/07/02 21:26:55	572
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2003/10/29 20:41:39	843
@@ -3,7 +3,7 @@ using namespace std;
 using namespace std;
 
 
-#include <cstdlib>
+#include <stdlib.h>
 
 #ifdef IS_MPI
 #include <mpi.h>
@@ -26,16 +26,8 @@ void ForceFields::calcRcut( void ){
 
   //calc rCut and rList
 
-  entry_plug->rCut = 2.5 * bigSigma;
-  if(entry_plug->rCut > (entry_plug->boxLx / 2.0)) 
-    entry_plug->rCut = entry_plug->boxLx / 2.0;
-  if(entry_plug->rCut > (entry_plug->boxLy / 2.0)) 
-    entry_plug->rCut = entry_plug->boxLy / 2.0;
-  if(entry_plug->rCut > (entry_plug->boxLz / 2.0)) 
-    entry_plug->rCut = entry_plug->boxLz / 2.0;
-  
-  entry_plug->rList = entry_plug->rCut + 1.0;
-  
+  entry_plug->setDefaultRcut( 2.5 * bigSigma );  
+    
 }
 
 void ForceFields::doForces( int calcPot, int calcStress ){
@@ -46,7 +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;
@@ -62,11 +54,13 @@ 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;
@@ -75,6 +69,7 @@ void ForceFields::doForces( int calcPot, int calcStres
     entry_plug->tau[i] = 0.0;
   }
 
+
   fortranForceLoop( pos,
 		    A,
 		    u_l,
@@ -86,6 +81,8 @@ void ForceFields::doForces( int calcPot, int calcStres
 		    &passedCalcStress,
 		    &isError );
 
+
+
   if( isError ){
     sprintf( painCave.errMsg,
 	     "Error returned from the fortran force calculation.\n" );
@@ -98,6 +95,7 @@ void ForceFields::doForces( int calcPot, int calcStres
 	   "returned from the force calculation.\n" );
   MPIcheckPoint();
 #endif // is_mpi
+  
 
 }