| 475 |
|
// Zero out the stress tensor |
| 476 |
|
stressTensor *= 0.0; |
| 477 |
|
// Zero out the heatFlux |
| 478 |
< |
fDecomp_->setHeatFlux( V3Zero ); |
| 478 |
> |
fDecomp_->setHeatFlux( Vector3d(0.0) ); |
| 479 |
|
} |
| 480 |
|
|
| 481 |
|
void ForceManager::shortRangeInteractions() { |
| 672 |
|
} else { |
| 673 |
|
loopStart = PAIR_LOOP; |
| 674 |
|
} |
| 675 |
– |
|
| 675 |
|
for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) { |
| 676 |
|
|
| 677 |
|
if (iLoop == loopStart) { |
| 703 |
|
|
| 704 |
|
in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr, |
| 705 |
|
rgrp); |
| 707 |
– |
|
| 706 |
|
atomListRow = fDecomp_->getAtomsInGroupRow(cg1); |
| 707 |
|
atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2); |
| 708 |
|
|
| 709 |
|
if (doHeatFlux_) |
| 710 |
|
gvel2 = fDecomp_->getGroupVelocityColumn(cg2); |
| 711 |
< |
|
| 711 |
> |
|
| 712 |
|
for (ia = atomListRow.begin(); |
| 713 |
|
ia != atomListRow.end(); ++ia) { |
| 714 |
|
atom1 = (*ia); |
| 715 |
< |
|
| 715 |
> |
|
| 716 |
|
for (jb = atomListColumn.begin(); |
| 717 |
|
jb != atomListColumn.end(); ++jb) { |
| 718 |
|
atom2 = (*jb); |
| 725 |
|
dVdFQ2 = 0.0; |
| 726 |
|
|
| 727 |
|
fDecomp_->fillInteractionData(idat, atom1, atom2); |
| 728 |
< |
|
| 728 |
> |
|
| 729 |
|
topoDist = fDecomp_->getTopologicalDistance(atom1, atom2); |
| 730 |
|
vdwMult = vdwScale_[topoDist]; |
| 731 |
|
electroMult = electrostaticScale_[topoDist]; |
