--- trunk/mdtools/mpi_implementation/mpiSimulation.cpp	2002/12/05 21:37:51	196
+++ trunk/mdtools/mpi_implementation/mpiSimulation.cpp	2002/12/19 21:59:51	215
@@ -5,29 +5,34 @@ i#include <cstdlib>
 #include "mpiSimulation.hpp"
 #include "simError.h"
 
+mpiSimulation* mpiSim;
 
-
 mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
 {
   entryPlug = the_entryPlug;
+  mpiPlug = new MpiSimData;
   
-  numberProcessors = MPI::COMM_WORLD.Get_size();
-  myNode = worldRank;
+  mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
+  mpiPlug->myNode = worldRank;
   
-  // let the simulation know were there.
-  entryPlug->mpiSim = this;
+
 }
 
 
 mpiSimulation::~mpiSimulation(){
   
-  // empty for now
+  delete mpiPlug;
+  // perhaps we should let fortran know the party is over.
   
 }
 
 
-void mpiSimulation::divideLabor(int nComponents, MoleculeStamp** compStamps, int* componentsNmol ){
-  
+void mpiSimulation::divideLabor( void ){
+
+  int nComponents;
+  MoleculeStamp** compStamps;
+  int* componentsNmol;
+
   double numerator;
   double denominator;
   double precast;
@@ -41,8 +46,19 @@ void mpiSimulation::divideLabor(int nComponents, Molec
 
   int testSum;
 
+  nComponents = entryPlug->nComponents;
+  compStamps = entryPlug->compStamps;
+  componentsNmol = entryPlug->componentsNmol;
+
+  mpiPlug->nAtomsGlobal = entryPlug->n_atoms;
+  mpiPlug->nBondsGlobal = entryPlug->n_bonds;
+  mpiPlug->nBendsGlobal = entryPlug->n_bends;
+  mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
+  mpiPlug->nSRIGlobal = entryPlug->n_SRI;
+  mpiPlug->nMolGlobal = entryPlug->n_nmol;
+
   numerator = (double) entryPlug->n_atoms;
-  denominator = (double) numberProcessors;
+  denominator = (double) mpiPlug->numberProcessors;
   precast = numerator / denominator;
   nTarget = (int)( precast + 0.5 );
   
@@ -50,15 +66,15 @@ void mpiSimulation::divideLabor(int nComponents, Molec
   atomIndex = 0;
   compIndex = 0;
   compStart = 0;
-  for( i=0; i<(numberProcessors-1); i++){
+  for( i=0; i<(mpiPlug->numberProcessors-1); i++){
     
     done = 0;
     nLocal = 0;
     molLocal = 0;
 
-    if( i == myNode ){
-      myMolStart = molIndex;
-      myAtomStart = atomIndex;
+    if( i == mpiPlug->myNode ){
+      mpiPlug->myMolStart = molIndex;
+      mpiPlug->myAtomStart = atomIndex;
     }
     
     while( !done ){
@@ -93,22 +109,22 @@ void mpiSimulation::divideLabor(int nComponents, Molec
       }
     }
     
-    if( i == myNode ){
-      myMolEnd = (molIndex - 1);
-      myAtomEnd = (atomIndex - 1);
-      myNlocal = nLocal;
-      myMol = molLocal;
+    if( i == mpiPlug->myNode ){
+      mpiPlug->myMolEnd = (molIndex - 1);
+      mpiPlug->myAtomEnd = (atomIndex - 1);
+      mpiPlug->myNlocal = nLocal;
+      mpiPlug->myMol = molLocal;
     }
     
     numerator = (double)( entryPlug->n_atoms - atomIndex );
-    denominator = (double)( numberProcessors - (i+1) );
+    denominator = (double)( mpiPlug->numberProcessors - (i+1) );
     precast = numerator / denominator;
     nTarget = (int)( precast + 0.5 );
   }
   
-  if( myNode == numberProcessors-1 ){
-      myMolStart = molIndex;
-      myAtomStart = atomIndex;
+  if( mpiPlug->myNode == mpiPlug->numberProcessors-1 ){
+      mpiPlug->myMolStart = molIndex;
+      mpiPlug->myAtomStart = atomIndex;
 
       nLocal = 0;
       molLocal = 0;
@@ -126,16 +142,16 @@ void mpiSimulation::divideLabor(int nComponents, Molec
 	molLocal++;
       }
       
-      myMolEnd = (molIndex - 1);
-      myAtomEnd = (atomIndex - 1);
-      myNlocal = nLocal;  
-      myMol = molLocal;
+      mpiPlug->myMolEnd = (molIndex - 1);
+      mpiPlug->myAtomEnd = (atomIndex - 1);
+      mpiPlug->myNlocal = nLocal;  
+      mpiPlug->myMol = molLocal;
   }
 
 
-  MPI_Allreduce( &Nlocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
+  MPI_Allreduce( &nLocal, &testSum, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD );
   
-  if( myNode == 0 ){
+  if( mpiPlug->myNode == 0 ){
     if( testSum != entryPlug->n_atoms ){
       sprintf( painCave.errMsg,
 	       "The summ of all nLocals, %d, did not equal the total number of atoms, %d.\n",