| 526 |
|
mol = info_->nextMolecule(mi)) { |
| 527 |
|
for(cg = mol->beginCutoffGroup(ci); cg != NULL; |
| 528 |
|
cg = mol->nextCutoffGroup(ci)) { |
| 529 |
+ |
cerr << "branch1\n"; |
| 530 |
+ |
cerr << "globind = " << cg->getGlobalIndex() << "\n"; |
| 531 |
|
cg->updateCOM(); |
| 532 |
|
} |
| 533 |
|
} |
| 534 |
|
} else { |
| 535 |
|
// center of mass of the group is the same as position of the atom |
| 536 |
|
// if cutoff group does not exist |
| 537 |
+ |
cerr << "branch2\n"; |
| 538 |
|
cgConfig->position = config->position; |
| 539 |
|
} |
| 540 |
|
|
| 621 |
|
for (vector<int>::iterator jb = atomListColumn.begin(); |
| 622 |
|
jb != atomListColumn.end(); ++jb) { |
| 623 |
|
atom2 = (*jb); |
| 624 |
< |
|
| 624 |
> |
|
| 625 |
|
if (!fDecomp_->skipAtomPair(atom1, atom2)) { |
| 626 |
|
vpair = 0.0; |
| 627 |
|
workPot = 0.0; |
| 636 |
|
if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
| 637 |
|
idat.d = &d_grp; |
| 638 |
|
idat.r2 = &rgrpsq; |
| 639 |
+ |
cerr << "dgrp = " << d_grp << "\n"; |
| 640 |
|
} else { |
| 641 |
|
d = fDecomp_->getInteratomicVector(atom1, atom2); |
| 642 |
|
curSnapshot->wrapVector( d ); |
| 643 |
|
r2 = d.lengthSquare(); |
| 644 |
+ |
cerr << "datm = " << d<< "\n"; |
| 645 |
|
idat.d = &d; |
| 646 |
|
idat.r2 = &r2; |
| 647 |
|
} |
| 648 |
|
|
| 649 |
+ |
cerr << "idat.d = " << *(idat.d) << "\n"; |
| 650 |
|
r = sqrt( *(idat.r2) ); |
| 651 |
|
idat.rij = &r; |
| 652 |
|
|
| 655 |
|
} else { |
| 656 |
|
interactionMan_->doPair(idat); |
| 657 |
|
fDecomp_->unpackInteractionData(idat, atom1, atom2); |
| 658 |
+ |
|
| 659 |
+ |
cerr << "d = " << *(idat.d) << "\tv=" << vpair << "\tf=" << f1 << "\n"; |
| 660 |
|
vij += vpair; |
| 661 |
|
fij += f1; |
| 654 |
– |
cerr << "ats = " << atom1 << " " << atom2 << "d = " << *(idat.d) << " f1 = " << f1 << "\n"; |
| 662 |
|
tau -= outProduct( *(idat.d), f1); |
| 663 |
|
} |
| 664 |
|
} |
