--- trunk/mdtools/mpi_implementation/mpiSimulation.cpp	2002/12/19 21:59:51	215
+++ trunk/mdtools/mpi_implementation/mpiSimulation.cpp	2003/01/30 15:20:21	253
@@ -1,20 +1,31 @@
-i#include <cstdlib>
+#include <cstdlib>
 #include <cstring>
 #include <mpi.h>
 
 #include "mpiSimulation.hpp"
 #include "simError.h"
 
+extern "C"{
+  void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*,
+							       int*, int*, 
+							       int*)));
+}
+
+void wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*));
+
+
 mpiSimulation* mpiSim;
 
 mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
 {
   entryPlug = the_entryPlug;
-  mpiPlug = new MpiSimData;
+  mpiPlug = new mpiSimData;
   
   mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
   mpiPlug->myNode = worldRank;
   
+  mpiSim = this;
+  wrapMe();
 
 }
 
@@ -26,9 +37,17 @@ mpiSimulation::~mpiSimulation(){
   
 }
 
+void mpiSimulation::wrapMe(){
 
-void mpiSimulation::divideLabor( void ){
+  wrapsimparallelmod_( wrapSimParallel );
+}
 
+
+
+int* mpiSimulation::divideLabor( void ){
+
+  int* globalIndex;
+
   int nComponents;
   MoleculeStamp** compStamps;
   int* componentsNmol;
@@ -41,7 +60,7 @@ void mpiSimulation::divideLabor( void ){
   int molIndex, atomIndex, compIndex, compStart;
   int done;
   int nLocal, molLocal;
-  int i;
+  int i, index;
   int smallDiff, bigDiff;
 
   int testSum;
@@ -55,7 +74,7 @@ void mpiSimulation::divideLabor( void ){
   mpiPlug->nBendsGlobal = entryPlug->n_bends;
   mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
   mpiPlug->nSRIGlobal = entryPlug->n_SRI;
-  mpiPlug->nMolGlobal = entryPlug->n_nmol;
+  mpiPlug->nMolGlobal = entryPlug->n_mol;
 
   numerator = (double) entryPlug->n_atoms;
   denominator = (double) mpiPlug->numberProcessors;
@@ -166,4 +185,46 @@ void mpiSimulation::divideLabor( void ){
   MPIcheckPoint();
 
   // lets create the identity array
+
+  globalIndex = new int[mpiPlug->myNlocal];
+  index = mpiPlug->myAtomStart;
+  for( i=0; i<mpiPlug->myNlocal; i++){
+    globalIndex[i] = index;
+    index++;
+  }
+
+  return globalIndex;
 }
+
+
+void wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*)){
+  
+  mpiSim->setInternal( fSub );
+}
+
+
+void mpiSimulation::mpiRefresh( void ){
+
+  int isError, i;
+  int *globalIndex = new int[mpiPlug->myNlocal];
+
+  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
+
+  
+  isError = 0;
+  setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
+  if( isError ){
+
+    sprintf( painCave.errMsg,
+	     "mpiRefresh errror: fortran didn't like something we gave it.\n" );
+    painCave.isFatal = 1;
+    simError();
+  }
+
+  delete[] globalIndex;
+
+  sprintf( checkPointMsg,
+	   " mpiRefresh successful.\n" );
+  MPIcheckPoint();
+}
+