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 |
|
} |