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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "parallel/ForceMatrixDecomposition.hpp" |
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+ |
#include <cstdio> |
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#include <iostream> |
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#include <iomanip> |
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+ |
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using namespace std; |
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namespace OpenMD { |
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painCave.severity = OPENMD_INFO; |
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simError(); |
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} |
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– |
fDecomp_->setUserCutoff(rCut_); |
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} |
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+ |
fDecomp_->setUserCutoff(rCut_); |
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+ |
|
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map<string, CutoffMethod> stringToCutoffMethod; |
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stringToCutoffMethod["HARD"] = HARD; |
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stringToCutoffMethod["SWITCHED"] = SWITCHED; |
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InteractionData idat; |
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SelfData sdat; |
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RealType mf; |
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– |
potVec pot(0.0); |
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– |
potVec longRangePotential(0.0); |
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RealType lrPot; |
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RealType vpair; |
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+ |
potVec longRangePotential(0.0); |
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potVec workPot(0.0); |
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int loopStart, loopEnd; |
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idat.vdwMult = &vdwMult; |
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idat.electroMult = &electroMult; |
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< |
idat.pot = &pot; |
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> |
idat.pot = &workPot; |
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> |
sdat.pot = fDecomp_->getEmbeddingPotential(); |
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idat.vpair = &vpair; |
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idat.f1 = &f1; |
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idat.sw = &sw; |
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< |
|
| 540 |
> |
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 541 |
> |
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false; |
| 542 |
> |
|
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loopEnd = PAIR_LOOP; |
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if (info_->requiresPrepair() ) { |
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loopStart = PREPAIR_LOOP; |
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} else { |
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loopStart = PAIR_LOOP; |
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} |
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< |
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> |
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for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) { |
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| 552 |
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if (iLoop == loopStart) { |
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for (vector<int>::iterator jb = atomListColumn.begin(); |
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jb != atomListColumn.end(); ++jb) { |
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atom2 = (*jb); |
| 592 |
< |
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| 592 |
> |
|
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if (!fDecomp_->skipAtomPair(atom1, atom2)) { |
| 586 |
– |
|
| 594 |
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vpair = 0.0; |
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+ |
workPot = 0.0; |
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f1 = V3Zero; |
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|
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fDecomp_->fillInteractionData(idat, atom1, atom2); |
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fDecomp_->fillSelfData(sdat, atom1); |
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interactionMan_->doPreForce(sdat); |
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} |
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< |
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| 694 |
> |
|
| 695 |
> |
|
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fDecomp_->distributeIntermediateData(); |
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} |
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} |
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atom2 = (*jb); |
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fDecomp_->fillSkipData(idat, atom1, atom2); |
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interactionMan_->doSkipCorrection(idat); |
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+ |
fDecomp_->unpackSkipData(idat, atom1, atom2); |
| 717 |
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| 718 |
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} |
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} |
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| 729 |
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} |
| 730 |
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| 731 |
< |
longRangePotential = fDecomp_->getLongRangePotential(); |
| 731 |
> |
longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 732 |
> |
*(fDecomp_->getPairwisePotential()); |
| 733 |
> |
|
| 734 |
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lrPot = longRangePotential.sum(); |
| 735 |
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|
| 736 |
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//store the tau and long range potential |
