| 328 |
|
|
| 329 |
|
for( j=0; j<components_nmol[i]; j++ ){ |
| 330 |
|
|
| 331 |
< |
if( mol2proc[j] == worldRank ){ |
| 331 |
> |
if( mol2proc[allMol] == worldRank ){ |
| 332 |
|
|
| 333 |
|
local_atoms += comp_stamps[i]->getNAtoms(); |
| 334 |
|
local_bonds += comp_stamps[i]->getNBonds(); |
| 385 |
|
if(mol2proc[i] == worldRank ){ |
| 386 |
|
the_molecules[molIndex].setStampID( molCompType[i] ); |
| 387 |
|
the_molecules[molIndex].setMyIndex( molIndex ); |
| 388 |
+ |
the_molecules[molIndex].setGlobalIndex( i ); |
| 389 |
|
molIndex++; |
| 390 |
|
} |
| 391 |
|
} |
| 397 |
|
for(j=0; j<components_nmol[i]; j++ ){ |
| 398 |
|
the_molecules[molIndex].setStampID( i ); |
| 399 |
|
the_molecules[molIndex].setMyIndex( molIndex ); |
| 400 |
+ |
the_molecules[molIndex].setGlobalIndex( molIndex ); |
| 401 |
|
molIndex++; |
| 402 |
|
} |
| 403 |
|
} |