# | Line 1 | Line 1 | |
---|---|---|
1 | #ifdef IS_MPI | |
2 | #include <iostream> | |
3 | < | #include <cstdlib> |
4 | < | #include <cstring> |
5 | < | #include <cmath> |
3 | > | #include <stdlib.h> |
4 | > | #include <string.h> |
5 | > | #include <math.h> |
6 | #include <mpi.h> | |
7 | ||
8 | #include "mpiSimulation.hpp" | |
# | Line 10 | Line 10 | |
10 | #include "fortranWrappers.hpp" | |
11 | #include "randomSPRNG.hpp" | |
12 | ||
13 | – | #define BASE_SEED 123456789 |
14 | – | |
13 | mpiSimulation* mpiSim; | |
14 | ||
15 | mpiSimulation::mpiSimulation(SimInfo* the_entryPlug) | |
# | Line 42 | Line 40 | mpiSimulation::~mpiSimulation(){ | |
40 | ||
41 | } | |
42 | ||
43 | < | int* mpiSimulation::divideLabor( void ){ |
43 | > | void mpiSimulation::divideLabor( ){ |
44 | ||
47 | – | int* globalIndex; |
48 | – | |
45 | int nComponents; | |
46 | MoleculeStamp** compStamps; | |
47 | randomSPRNG *myRandom; | |
# | Line 59 | Line 55 | int* mpiSimulation::divideLabor( void ){ | |
55 | int old_atoms, add_atoms, new_atoms; | |
56 | ||
57 | int nTarget; | |
58 | < | int molIndex, atomIndex, compIndex, compStart; |
58 | > | int molIndex, atomIndex; |
59 | int done; | |
64 | – | int nLocal, molLocal; |
60 | int i, j, loops, which_proc, nmol_local, natoms_local; | |
61 | int nmol_global, natoms_global; | |
62 | < | int local_index, index; |
68 | < | int smallDiff, bigDiff; |
62 | > | int local_index; |
63 | int baseSeed = entryPlug->getSeed(); | |
64 | ||
71 | – | int testSum; |
72 | – | |
65 | nComponents = entryPlug->nComponents; | |
66 | compStamps = entryPlug->compStamps; | |
67 | componentsNmol = entryPlug->componentsNmol; | |
# | Line 82 | Line 74 | int* mpiSimulation::divideLabor( void ){ | |
74 | mpiPlug->nSRIGlobal = entryPlug->n_SRI; | |
75 | mpiPlug->nMolGlobal = entryPlug->n_mol; | |
76 | ||
85 | – | |
77 | myRandom = new randomSPRNG( baseSeed ); | |
78 | ||
79 | a = 3.0 * (double)mpiPlug->nMolGlobal / (double)mpiPlug->nAtomsGlobal; | |
# | Line 280 | Line 271 | int* mpiSimulation::divideLabor( void ){ | |
271 | mpiPlug->myNMol = nmol_local; | |
272 | mpiPlug->myNlocal = natoms_local; | |
273 | ||
274 | < | globalIndex = new int[mpiPlug->myNlocal]; |
274 | > | globalAtomIndex.resize(mpiPlug->myNlocal); |
275 | > | globalToLocalAtom.resize(mpiPlug->nAtomsGlobal); |
276 | local_index = 0; | |
277 | for (i = 0; i < mpiPlug->nAtomsGlobal; i++) { | |
278 | if (AtomToProcMap[i] == mpiPlug->myNode) { | |
279 | < | globalIndex[local_index] = i; |
279 | > | globalAtomIndex[local_index] = i; |
280 | > | |
281 | > | globalToLocalAtom[i] = local_index; |
282 | local_index++; | |
283 | + | |
284 | } | |
285 | + | else |
286 | + | globalToLocalAtom[i] = -1; |
287 | } | |
288 | + | |
289 | + | globalMolIndex.resize(mpiPlug->myNMol); |
290 | + | globalToLocalMol.resize(mpiPlug->nMolGlobal); |
291 | ||
292 | < | return globalIndex; |
292 | > | local_index = 0; |
293 | > | for (i = 0; i < mpiPlug->nMolGlobal; i++) { |
294 | > | if (MolToProcMap[i] == mpiPlug->myNode) { |
295 | > | globalMolIndex[local_index] = i; |
296 | > | globalToLocalMol[i] = local_index; |
297 | > | local_index++; |
298 | > | } |
299 | > | else |
300 | > | globalToLocalMol[i] = -1; |
301 | > | } |
302 | > | |
303 | } | |
304 | ||
305 |
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