| 705 |
|
RealType vpair; |
| 706 |
|
RealType dVdFQ1(0.0); |
| 707 |
|
RealType dVdFQ2(0.0); |
| 708 |
– |
Vector3d eField1(0.0); |
| 709 |
– |
Vector3d eField2(0.0); |
| 708 |
|
potVec longRangePotential(0.0); |
| 709 |
|
potVec workPot(0.0); |
| 710 |
|
potVec exPot(0.0); |
| 711 |
+ |
Vector3d eField1(0.0); |
| 712 |
+ |
Vector3d eField2(0.0); |
| 713 |
|
vector<int>::iterator ia, jb; |
| 714 |
|
|
| 715 |
|
int loopStart, loopEnd; |
| 716 |
< |
|
| 716 |
> |
|
| 717 |
|
idat.vdwMult = &vdwMult; |
| 718 |
|
idat.electroMult = &electroMult; |
| 719 |
|
idat.pot = &workPot; |
| 746 |
|
if (update_nlist) { |
| 747 |
|
if (!usePeriodicBoundaryConditions_) |
| 748 |
|
Mat3x3d bbox = thermo->getBoundingBox(); |
| 749 |
< |
neighborList = fDecomp_->buildNeighborList(); |
| 749 |
> |
fDecomp_->buildNeighborList(neighborList_); |
| 750 |
|
} |
| 751 |
|
} |
| 752 |
|
|
| 753 |
< |
for (vector<pair<int, int> >::iterator it = neighborList.begin(); |
| 754 |
< |
it != neighborList.end(); ++it) { |
| 753 |
> |
for (vector<pair<int, int> >::iterator it = neighborList_.begin(); |
| 754 |
> |
it != neighborList_.end(); ++it) { |
| 755 |
|
|
| 756 |
|
cg1 = (*it).first; |
| 757 |
|
cg2 = (*it).second; |
| 760 |
|
|
| 761 |
|
d_grp = fDecomp_->getIntergroupVector(cg1, cg2); |
| 762 |
|
|
| 763 |
< |
curSnapshot->wrapVector(d_grp); |
| 763 |
> |
// already wrapped in the getIntergroupVector call: |
| 764 |
> |
// curSnapshot->wrapVector(d_grp); |
| 765 |
|
rgrpsq = d_grp.lengthSquare(); |
| 766 |
|
rCutSq = cuts.second; |
| 767 |
|
|
| 919 |
|
} |
| 920 |
|
} |
| 921 |
|
} |
| 922 |
< |
|
| 922 |
> |
|
| 923 |
|
// collects pairwise information |
| 924 |
|
fDecomp_->collectData(); |
| 925 |
|
|
