| 586 |
|
} |
| 587 |
|
} |
| 588 |
|
} |
| 589 |
+ |
|
| 590 |
+ |
#ifdef IS_MPI |
| 591 |
+ |
// Collect from all nodes. This should eventually be moved into a |
| 592 |
+ |
// SystemDecomposition, but this is a better place than in |
| 593 |
+ |
// Thermo to do the collection. |
| 594 |
+ |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE, |
| 595 |
+ |
MPI::SUM); |
| 596 |
+ |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE, |
| 597 |
+ |
MPI::SUM); |
| 598 |
+ |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1, |
| 599 |
+ |
MPI::REALTYPE, MPI::SUM); |
| 600 |
+ |
MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1, |
| 601 |
+ |
MPI::REALTYPE, MPI::SUM); |
| 602 |
+ |
#endif |
| 603 |
+ |
|
| 604 |
+ |
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 605 |
+ |
|
| 606 |
+ |
curSnapshot->setBondPotential(bondPotential); |
| 607 |
+ |
curSnapshot->setBendPotential(bendPotential); |
| 608 |
+ |
curSnapshot->setTorsionPotential(torsionPotential); |
| 609 |
+ |
curSnapshot->setInversionPotential(inversionPotential); |
| 610 |
|
|
| 611 |
< |
RealType shortRangePotential = bondPotential + bendPotential + |
| 611 |
> |
RealType shortRangePotential = bondPotential + bendPotential + |
| 612 |
|
torsionPotential + inversionPotential; |
| 613 |
< |
Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
| 614 |
< |
curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential; |
| 594 |
< |
curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential; |
| 595 |
< |
curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential; |
| 596 |
< |
curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential; |
| 597 |
< |
curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential; |
| 613 |
> |
|
| 614 |
> |
curSnapshot->setShortRangePotential(shortRangePotential); |
| 615 |
|
} |
| 616 |
|
|
| 617 |
|
void ForceManager::longRangeInteractions() { |
| 666 |
|
RealType dVdFQ2(0.0); |
| 667 |
|
potVec longRangePotential(0.0); |
| 668 |
|
potVec workPot(0.0); |
| 669 |
+ |
potVec exPot(0.0); |
| 670 |
|
vector<int>::iterator ia, jb; |
| 671 |
|
|
| 672 |
|
int loopStart, loopEnd; |
| 674 |
|
idat.vdwMult = &vdwMult; |
| 675 |
|
idat.electroMult = &electroMult; |
| 676 |
|
idat.pot = &workPot; |
| 677 |
+ |
idat.excludedPot = &exPot; |
| 678 |
|
sdat.pot = fDecomp_->getEmbeddingPotential(); |
| 679 |
|
idat.vpair = &vpair; |
| 680 |
|
idat.dVdFQ1 = &dVdFQ1; |
| 742 |
|
|
| 743 |
|
vpair = 0.0; |
| 744 |
|
workPot = 0.0; |
| 745 |
+ |
exPot = 0.0; |
| 746 |
|
f1 = V3Zero; |
| 747 |
|
dVdFQ1 = 0.0; |
| 748 |
|
dVdFQ2 = 0.0; |
| 880 |
|
longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 881 |
|
*(fDecomp_->getPairwisePotential()); |
| 882 |
|
|
| 883 |
+ |
curSnapshot->setLongRangePotentialFamilies(longRangePotential); |
| 884 |
+ |
|
| 885 |
|
lrPot = longRangePotential.sum(); |
| 886 |
|
|
| 887 |
< |
//store the stressTensor and long range potential |
| 888 |
< |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
| 889 |
< |
curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY]; |
| 890 |
< |
curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY]; |
| 887 |
> |
//store the long range potential |
| 888 |
> |
curSnapshot->setLongRangePotential(lrPot); |
| 889 |
> |
|
| 890 |
> |
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedPotential())); |
| 891 |
> |
|
| 892 |
|
} |
| 893 |
|
|
| 894 |
|
|
