| 2 |
|
|
| 3 |
|
#include <cstdlib> |
| 4 |
|
#include <cstring> |
| 5 |
+ |
#include <cmath> |
| 6 |
|
#include <mpi.h> |
| 7 |
|
#include <mpi++.h> |
| 8 |
|
|
| 11 |
|
#include "fortranWrappers.hpp" |
| 12 |
|
#include "randomSPRNG.hpp" |
| 13 |
|
|
| 14 |
+ |
#define BASE_SEED 123456789 |
| 15 |
|
|
| 16 |
|
mpiSimulation* mpiSim; |
| 17 |
|
|
| 46 |
|
|
| 47 |
|
int nComponents; |
| 48 |
|
MoleculeStamp** compStamps; |
| 49 |
< |
randomSPRNG myRandom; |
| 49 |
> |
randomSPRNG *myRandom; |
| 50 |
|
int* componentsNmol; |
| 51 |
|
int* AtomsPerProc; |
| 52 |
|
|
| 60 |
|
int molIndex, atomIndex, compIndex, compStart; |
| 61 |
|
int done; |
| 62 |
|
int nLocal, molLocal; |
| 63 |
< |
int i, index; |
| 63 |
> |
int i, j, loops, which_proc, nmol_local, natoms_local; |
| 64 |
> |
int nmol_global, natoms_global; |
| 65 |
> |
int local_index, index; |
| 66 |
|
int smallDiff, bigDiff; |
| 67 |
+ |
int baseSeed = BASE_SEED; |
| 68 |
|
|
| 69 |
|
int testSum; |
| 70 |
|
|
| 80 |
|
mpiPlug->nSRIGlobal = entryPlug->n_SRI; |
| 81 |
|
mpiPlug->nMolGlobal = entryPlug->n_mol; |
| 82 |
|
|
| 83 |
< |
myRandom = new randomSPRNG(); |
| 83 |
> |
myRandom = new randomSPRNG( baseSeed ); |
| 84 |
|
|
| 85 |
|
a = (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal; |
| 86 |
|
|
| 125 |
|
|
| 126 |
|
// Pick a processor at random |
| 127 |
|
|
| 128 |
< |
which_proc = (int) (myRandom.getRandom() * mpiPlug->numberProcessors); |
| 128 |
> |
which_proc = (int) (myRandom->getRandom() * mpiPlug->numberProcessors); |
| 129 |
|
|
| 130 |
|
// How many atoms does this processor have? |
| 131 |
|
|
| 136 |
|
|
| 137 |
|
if (old_atoms >= nTarget) continue; |
| 138 |
|
|
| 139 |
< |
add_atoms = compStamps[MolComponentType[i]]->getNatoms(); |
| 139 |
> |
add_atoms = compStamps[MolComponentType[i]]->getNAtoms(); |
| 140 |
|
new_atoms = old_atoms + add_atoms; |
| 141 |
|
|
| 142 |
|
// If we can add this molecule to this processor without sending |
| 185 |
|
// where a = 1 / (average atoms per molecule) |
| 186 |
|
|
| 187 |
|
x = (double) (new_atoms - nTarget); |
| 188 |
< |
y = myRandom.getRandom(); |
| 188 |
> |
y = myRandom->getRandom(); |
| 189 |
|
|
| 190 |
|
if (exp(- a * x) > y) { |
| 191 |
|
MolToProcMap[i] = which_proc; |
| 286 |
|
globalIndex[local_index] = i; |
| 287 |
|
} |
| 288 |
|
} |
| 289 |
< |
|
| 290 |
< |
|
| 286 |
< |
|
| 287 |
< |
|
| 288 |
< |
index = mpiPlug->myAtomStart; |
| 289 |
< |
// for( i=0; i<mpiPlug->myNlocal; i++){ |
| 290 |
< |
// globalIndex[i] = index; |
| 291 |
< |
// index++; |
| 292 |
< |
// } |
| 293 |
< |
|
| 294 |
< |
// return globalIndex; |
| 289 |
> |
|
| 290 |
> |
return globalIndex; |
| 291 |
|
} |
| 292 |
|
|
| 293 |
|
|
