73 |
|
|
74 |
|
MakeStamps *the_stamps; |
75 |
|
Globals* the_globals; |
76 |
< |
int i; |
76 |
> |
int i, j; |
77 |
|
|
78 |
|
// get the stamps and globals; |
79 |
|
the_stamps = stamps; |
213 |
|
tot_bends = 0; |
214 |
|
tot_torsions = 0; |
215 |
|
for( i=0; i<n_components; i++ ){ |
216 |
< |
|
217 |
< |
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
218 |
< |
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
219 |
< |
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
216 |
> |
|
217 |
> |
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
218 |
> |
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
219 |
> |
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
220 |
|
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
221 |
|
} |
222 |
|
|
234 |
|
|
235 |
|
// divide the molecules among processors here. |
236 |
|
|
237 |
< |
new mpiSimulation( simnfo ); |
237 |
> |
mpiSimulation* mpiSim = new mpiSimulation( simnfo ); |
238 |
|
|
239 |
< |
simnfo->mpiSim->divideLabor( n_components, comp_stamps, components_nmol ); |
239 |
> |
mpiSim->divideLabor(); |
240 |
> |
|
241 |
> |
// set up the local variables |
242 |
> |
|
243 |
> |
int localMol; |
244 |
> |
int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
245 |
> |
|
246 |
> |
localMol = 0; |
247 |
> |
local_atoms = 0; |
248 |
> |
local_bonds = 0; |
249 |
> |
local_bends = 0; |
250 |
> |
local_torsions = 0; |
251 |
> |
for( i=0; i<n_components; i++ ){ |
252 |
> |
|
253 |
> |
for( j=0; j<components_nmol[i]; j++ ){ |
254 |
> |
|
255 |
> |
if( mpiSim->getMyMolStart() <= j && |
256 |
> |
j <= mpiSim->getMyMolEnd() ){ |
257 |
> |
|
258 |
> |
local_atoms += comp_stamps[i]->getNAtoms(); |
259 |
> |
local_bonds += comp_stamps[i]->getNBonds(); |
260 |
> |
local_bends += comp_stamps[i]->getNBends(); |
261 |
> |
local_torsions += comp_stamps[i]->getNTorsions(); |
262 |
> |
localMol++; |
263 |
> |
} |
264 |
> |
} |
265 |
> |
} |
266 |
> |
|
267 |
> |
|
268 |
> |
|
269 |
> |
simnfo->n_atoms = mpiSim->getMyNlocal(); |
270 |
> |
|
271 |
|
|
272 |
|
#endif // is_mpi |
273 |
|
|
593 |
|
the_molecules[molIndex].setNMembers( nMemb ); |
594 |
|
the_molecules[molIndex].setStartAtom( molStart ); |
595 |
|
the_molecules[molIndex].setEndAtom( molEnd ); |
596 |
+ |
the_molecules[molIndex].setStampID( i ); |
597 |
|
molIndex++; |
598 |
|
|
599 |
|
} |