--- branches/mmeineke/OOPSE/libmdtools/ForceFields.cpp	2003/03/21 17:42:12	377
+++ trunk/OOPSE/libmdtools/ForceFields.cpp	2004/05/11 21:14:26	1158
@@ -1,58 +1,214 @@
-#include <cstdlib>
+#include <iostream>
 
+using namespace std;
+
+
+#include <stdlib.h>
+
 #ifdef IS_MPI
 #include <mpi.h>
 #endif // is_mpi
 
 
+#ifdef PROFILE
+#include "mdProfile.hpp"
+#endif
+
 #include "simError.h"
 #include "ForceFields.hpp"
 #include "Atom.hpp"
 #include "fortranWrappers.hpp"
 
 
+void ForceFields::calcRcut( void ){
+
+#ifdef IS_MPI
+  double tempBig = bigSigma;
+  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
+		 MPI_COMM_WORLD);
+#endif  //is_mpi
+
+  //calc rCut and rList
+
+  entry_plug->setDefaultRcut( 2.5 * bigSigma );  
+    
+}
+
+void ForceFields::setRcut( double LJrcut ) {
+  
+#ifdef IS_MPI
+  double tempBig = bigSigma;
+  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
+                 MPI_COMM_WORLD);
+#endif  //is_mpi
+  
+  if (LJrcut < 2.5 * bigSigma) {
+    sprintf( painCave.errMsg,
+             "Setting Lennard-Jones cutoff radius to %lf.\n"
+             "\tThis value is smaller than %lf, which is\n"
+             "\t2.5 * bigSigma, where bigSigma is the largest\n"
+             "\tvalue of sigma present in the simulation.\n"
+             "\tThis is potentially a problem since the LJ potential may\n"
+             "\tbe appreciable at this distance.  If you don't want the\n"
+             "\tsmaller cutoff, change the LJrcut variable.\n",
+             LJrcut, 2.5*bigSigma);
+    painCave.isFatal = 0;
+    simError();
+  } else {
+    sprintf( painCave.errMsg,
+             "Setting Lennard-Jones cutoff radius to %lf.\n"
+             "\tThis value is larger than %lf, which is\n"
+             "\t2.5 * bigSigma, where bigSigma is the largest\n"
+             "\tvalue of sigma present in the simulation. This should\n"
+             "\tnot be a problem, but could adversely effect performance.\n",
+             LJrcut, 2.5*bigSigma);
+    painCave.isFatal = 0;
+    simError();
+  }
+  
+  //calc rCut and rList
+  
+  entry_plug->setDefaultRcut( LJrcut );
+}
+
 void ForceFields::doForces( int calcPot, int calcStress ){
 
-  int i, isError;
+  int i, j, isError;
   double* frc;
   double* pos;
   double* trq;
-  double* tau;
   double* A;
   double* u_l;
+  double* rc;
+  double* massRatio;
+  SimState* config;
 
+  Molecule* myMols;
+  Atom** myAtoms;
+  int numAtom;
+  int curIndex;
+  double mtot;
+  int numMol;
+  int numCutoffGroups;
+  CutoffGroup* myCutoffGroup;
+  vector<CutoffGroup*>::iterator iterCutoff;
+  Atom* cutoffAtom;
+  vector<Atom*>::iterator iterAtom;  
+  double com[3];
+  double tempPos[3];
+  int atomIndex;
+  
   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();
+    entry_plug->atoms[i]->zeroForces();    
   }
 
-  frc = Atom::getFrcArray();
-  pos = Atom::getPosArray();
-  trq = Atom::getTrqArray();
-  A   = Atom::getAmatArray();
-  u_l = Atom::getUlArray();
+#ifdef PROFILE
+  startProfile(pro7);
+#endif
+  
+  for(i=0; i<entry_plug->n_mol; i++ ){
+    // CalcForces in molecules takes care of mapping rigid body coordinates
+    // into atomic coordinates
+    entry_plug->molecules[i].calcForces();    
+  }
 
-  tau = entry_plug->tau;
-    
+#ifdef PROFILE
+  endProfile( pro7 );
+#endif
+
+  config = entry_plug->getConfiguration();
+  
+  frc = config->getFrcArray();
+  pos = config->getPosArray();
+  trq = config->getTrqArray();
+  A   = config->getAmatArray();
+  u_l = config->getUlArray();
+
+  if(entry_plug->haveCutoffGroups){
+    //if 
+    myMols = entry_plug->molecules;
+    numMol = entry_plug->n_mol;
+    for(int i  = 0; i < numMol; i++){
+      numAtom = myMols[i].getNAtoms();
+      myAtoms = myMols[i].getMyAtoms();
+
+      
+      for(int j = 0; j < numAtom; j++){
+#ifdef IS_MPI
+        atomIndex = myAtoms[j]->getGlobalIndex();
+#else
+        atomIndex = myAtoms[j]->getIndex();
+#endif
+
+        if(myMols[i].belongToCutoffGroup(atomIndex))
+          continue;
+        else{
+          myAtoms[j]->getPos(tempPos);
+          myAtoms[j]->setRc(tempPos);
+        }
+          
+      }
+        
+      numCutoffGroups = myMols[i].getNCutoffGroups();
+      for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff); myCutoffGroup != NULL; 
+                                                    myCutoffGroup =myMols[i].nextCutoffGroup(iterCutoff)){
+        //get center of mass of the cutoff group
+        myCutoffGroup->getCOM(com);
+
+        for(cutoffAtom = myCutoffGroup->beginAtom(iterAtom); cutoffAtom != NULL; 
+                                             cutoffAtom = myCutoffGroup->nextAtom(iterAtom)){
+          cutoffAtom->setRc(com);
+        }  
+                                
+      }// end for(myCutoffGroup)
+      
+    }//end for(int i = 0)
+
+    rc = config->getRcArray();
+  }
+  else{
+    // center of mass of the group is the same as position of the atom  if cutoff group does not exist
+    rc = pos;
+  }
+  
+
+
   isError = 0;
   entry_plug->lrPot = 0.0;
+
+  for (i=0; i<9; i++) {
+    entry_plug->tau[i] = 0.0;
+  }
+
+
+#ifdef PROFILE
+  startProfile(pro8);
+#endif
+
   fortranForceLoop( pos,
+  		    rc,
 		    A,
 		    u_l,
 		    frc,
 		    trq,
-		    tau,
+		    entry_plug->tau,
 		    &(entry_plug->lrPot), 
 		    &passedCalcPot,
 		    &passedCalcStress,
 		    &isError );
 
 
+#ifdef PROFILE
+  endProfile(pro8);
+#endif
+
+
   if( isError ){
     sprintf( painCave.errMsg,
 	     "Error returned from the fortran force calculation.\n" );
@@ -60,11 +216,17 @@ void ForceFields::doForces( int calcPot, int calcStres
     simError();
   }
 
+  for(i=0; i<entry_plug->n_mol; i++ ){
+    entry_plug->molecules[i].atoms2rigidBodies();
+  }
+
+
 #ifdef IS_MPI
   sprintf( checkPointMsg,
 	   "returned from the force calculation.\n" );
   MPIcheckPoint();
 #endif // is_mpi
+  
 
 }