--- trunk/OOPSE/libmdtools/ForceFields.cpp	2003/04/08 15:20:44	479
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2003/07/02 21:26:55	572
@@ -1,3 +1,8 @@
+#include <iostream>
+
+using namespace std;
+
+
 #include <cstdlib>
 
 #ifdef IS_MPI
@@ -22,12 +27,12 @@ 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;
+  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;
   
@@ -43,31 +48,14 @@ void ForceFields::doForces( int calcPot, int calcStres
   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.
+  // forces are zeroed here, before any are accumulated.
   // 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";
-//       }
-//     }
-    
+    entry_plug->atoms[i]->zeroForces();    
   }
 
   for(i=0; i<entry_plug->n_mol; i++ ){
@@ -80,7 +68,6 @@ void ForceFields::doForces( int calcPot, int calcStres
   A   = Atom::getAmatArray();
   u_l = Atom::getUlArray();
 
-  
   isError = 0;
   entry_plug->lrPot = 0.0;
 
@@ -99,8 +86,6 @@ void ForceFields::doForces( int calcPot, int calcStres
 		    &passedCalcStress,
 		    &isError );
 
-  //  delete[] u_l;
-
   if( isError ){
     sprintf( painCave.errMsg,
 	     "Error returned from the fortran force calculation.\n" );