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root/group/trunk/mdtools/mpi_implementation/mpiSimulation.cpp
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Comparing trunk/mdtools/mpi_implementation/mpiSimulation.cpp (file contents):
Revision 215 by chuckv, Thu Dec 19 21:59:51 2002 UTC vs.
Revision 253 by chuckv, Thu Jan 30 15:20:21 2003 UTC

# Line 1 | Line 1
1 < i#include <cstdlib>
1 > #include <cstdlib>
2   #include <cstring>
3   #include <mpi.h>
4  
5   #include "mpiSimulation.hpp"
6   #include "simError.h"
7  
8 + extern "C"{
9 +  void wrapsimparallelmod_( void (*wrapFunction)(void (*fSub)( mpiSimData*,
10 +                                                               int*, int*,
11 +                                                               int*)));
12 + }
13 +
14 + void wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*));
15 +
16 +
17   mpiSimulation* mpiSim;
18  
19   mpiSimulation::mpiSimulation(SimInfo* the_entryPlug)
20   {
21    entryPlug = the_entryPlug;
22 <  mpiPlug = new MpiSimData;
22 >  mpiPlug = new mpiSimData;
23    
24    mpiPlug->numberProcessors = MPI::COMM_WORLD.Get_size();
25    mpiPlug->myNode = worldRank;
26    
27 +  mpiSim = this;
28 +  wrapMe();
29  
30   }
31  
# Line 26 | Line 37 | mpiSimulation::~mpiSimulation(){
37    
38   }
39  
40 + void mpiSimulation::wrapMe(){
41  
42 < void mpiSimulation::divideLabor( void ){
42 >  wrapsimparallelmod_( wrapSimParallel );
43 > }
44  
45 +
46 +
47 + int* mpiSimulation::divideLabor( void ){
48 +
49 +  int* globalIndex;
50 +
51    int nComponents;
52    MoleculeStamp** compStamps;
53    int* componentsNmol;
# Line 41 | Line 60 | void mpiSimulation::divideLabor( void ){
60    int molIndex, atomIndex, compIndex, compStart;
61    int done;
62    int nLocal, molLocal;
63 <  int i;
63 >  int i, index;
64    int smallDiff, bigDiff;
65  
66    int testSum;
# Line 55 | Line 74 | void mpiSimulation::divideLabor( void ){
74    mpiPlug->nBendsGlobal = entryPlug->n_bends;
75    mpiPlug->nTorsionsGlobal = entryPlug->n_torsions;
76    mpiPlug->nSRIGlobal = entryPlug->n_SRI;
77 <  mpiPlug->nMolGlobal = entryPlug->n_nmol;
77 >  mpiPlug->nMolGlobal = entryPlug->n_mol;
78  
79    numerator = (double) entryPlug->n_atoms;
80    denominator = (double) mpiPlug->numberProcessors;
# Line 166 | Line 185 | void mpiSimulation::divideLabor( void ){
185    MPIcheckPoint();
186  
187    // lets create the identity array
188 +
189 +  globalIndex = new int[mpiPlug->myNlocal];
190 +  index = mpiPlug->myAtomStart;
191 +  for( i=0; i<mpiPlug->myNlocal; i++){
192 +    globalIndex[i] = index;
193 +    index++;
194 +  }
195 +
196 +  return globalIndex;
197   }
198 +
199 +
200 + void wrapSimParallel(void (*fSub)(mpiSimData*, int*, int*, int*)){
201 +  
202 +  mpiSim->setInternal( fSub );
203 + }
204 +
205 +
206 + void mpiSimulation::mpiRefresh( void ){
207 +
208 +  int isError, i;
209 +  int *globalIndex = new int[mpiPlug->myNlocal];
210 +
211 +  for(i=0; i<mpiPlug->myNlocal; i++) globalIndex[i] = entryPlug->atoms[i]->getGlobalIndex();
212 +
213 +  
214 +  isError = 0;
215 +  setFsimParallel( mpiPlug, &(entryPlug->n_atoms), globalIndex, &isError );
216 +  if( isError ){
217 +
218 +    sprintf( painCave.errMsg,
219 +             "mpiRefresh errror: fortran didn't like something we gave it.\n" );
220 +    painCave.isFatal = 1;
221 +    simError();
222 +  }
223 +
224 +  delete[] globalIndex;
225 +
226 +  sprintf( checkPointMsg,
227 +           " mpiRefresh successful.\n" );
228 +  MPIcheckPoint();
229 + }
230 +  

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