| 1450 |
|
} |
| 1451 |
|
|
| 1452 |
|
void SimSetup::calcSysValues(void){ |
| 1453 |
< |
int i; |
| 1453 |
> |
int i, j; |
| 1454 |
> |
int ncutgroups, atomsingroups, ngroupsinstamp; |
| 1455 |
|
|
| 1456 |
|
int* molMembershipArray; |
| 1457 |
+ |
CutoffGroupStamp* cg; |
| 1458 |
|
|
| 1459 |
|
tot_atoms = 0; |
| 1460 |
|
tot_bonds = 0; |
| 1461 |
|
tot_bends = 0; |
| 1462 |
|
tot_torsions = 0; |
| 1463 |
|
tot_rigid = 0; |
| 1464 |
+ |
tot_groups = 0; |
| 1465 |
|
for (i = 0; i < n_components; i++){ |
| 1466 |
|
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
| 1467 |
|
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
| 1468 |
|
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
| 1469 |
|
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
| 1470 |
|
tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies(); |
| 1471 |
+ |
|
| 1472 |
+ |
ncutgroups = comp_stamps[i]->getNCutoffGroups(); |
| 1473 |
+ |
atomsingroups = 0; |
| 1474 |
+ |
for (j=0; j < ncutgroups; j++) { |
| 1475 |
+ |
cg = comp_stamps[i]->getCutoffGroup(j); |
| 1476 |
+ |
atomsingroups += cg->getNMembers(); |
| 1477 |
+ |
} |
| 1478 |
+ |
ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups + ncutgroups; |
| 1479 |
+ |
tot_groups += components_nmol[i] * ngroupsinstamp; |
| 1480 |
|
} |
| 1481 |
|
|
| 1482 |
|
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
| 1489 |
|
info[i].n_torsions = tot_torsions; |
| 1490 |
|
info[i].n_SRI = tot_SRI; |
| 1491 |
|
info[i].n_mol = tot_nmol; |
| 1492 |
< |
|
| 1492 |
> |
info[i].ngroup = tot_groups; |
| 1493 |
|
info[i].molMembershipArray = molMembershipArray; |
| 1494 |
|
} |
| 1495 |
|
} |
| 1543 |
|
} |
| 1544 |
|
local_SRI = local_bonds + local_bends + local_torsions; |
| 1545 |
|
|
| 1546 |
< |
info[0].n_atoms = mpiSim->getMyNlocal(); |
| 1546 |
> |
info[0].n_atoms = mpiSim->getNAtomsLocal(); |
| 1547 |
|
|
| 1548 |
|
|
| 1549 |
|
if (local_atoms != info[0].n_atoms){ |
| 1591 |
|
|
| 1592 |
|
|
| 1593 |
|
molIndex = 0; |
| 1594 |
< |
for (i = 0; i < mpiSim->getTotNmol(); i++){ |
| 1594 |
> |
for (i = 0; i < mpiSim->getNMolGlobal(); i++){ |
| 1595 |
|
if (mol2proc[i] == worldRank){ |
| 1596 |
|
the_molecules[molIndex].setStampID(molCompType[i]); |
| 1597 |
|
the_molecules[molIndex].setMyIndex(molIndex); |
