| 59 |
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#include "nonbonded/NonBondedInteraction.hpp" |
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#include "parallel/ForceMatrixDecomposition.hpp" |
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|
| 62 |
+ |
#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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|
| 127 |
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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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|
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+ |
fDecomp_->setUserCutoff(rCut_); |
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+ |
interactionMan_->setCutoffRadius(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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} |
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switcher_->setSwitchType(sft_); |
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switcher_->setSwitch(rSwitch_, rCut_); |
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+ |
interactionMan_->setSwitchingRadius(rSwitch_); |
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} |
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|
| 270 |
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void ForceManager::initialize() { |
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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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|
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int loopStart, loopEnd; |
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|
| 535 |
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idat.vdwMult = &vdwMult; |
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idat.electroMult = &electroMult; |
| 537 |
< |
idat.pot = &pot; |
| 537 |
> |
idat.pot = &workPot; |
| 538 |
> |
sdat.pot = fDecomp_->getEmbeddingPotential(); |
| 539 |
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idat.vpair = &vpair; |
| 540 |
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idat.f1 = &f1; |
| 541 |
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idat.sw = &sw; |
| 542 |
< |
|
| 542 |
> |
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 543 |
> |
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false; |
| 544 |
> |
|
| 545 |
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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; |
| 550 |
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} |
| 551 |
< |
|
| 551 |
> |
|
| 552 |
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for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) { |
| 553 |
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|
| 554 |
|
if (iLoop == loopStart) { |
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for (vector<int>::iterator jb = atomListColumn.begin(); |
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jb != atomListColumn.end(); ++jb) { |
| 593 |
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atom2 = (*jb); |
| 594 |
< |
|
| 594 |
> |
|
| 595 |
|
if (!fDecomp_->skipAtomPair(atom1, atom2)) { |
| 586 |
– |
|
| 596 |
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vpair = 0.0; |
| 597 |
+ |
workPot = 0.0; |
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f1 = V3Zero; |
| 599 |
|
|
| 600 |
|
fDecomp_->fillInteractionData(idat, atom1, atom2); |
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|
fDecomp_->fillSelfData(sdat, atom1); |
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interactionMan_->doPreForce(sdat); |
| 695 |
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} |
| 696 |
< |
|
| 696 |
> |
|
| 697 |
> |
|
| 698 |
|
fDecomp_->distributeIntermediateData(); |
| 699 |
|
} |
| 700 |
|
} |
| 715 |
|
atom2 = (*jb); |
| 716 |
|
fDecomp_->fillSkipData(idat, atom1, atom2); |
| 717 |
|
interactionMan_->doSkipCorrection(idat); |
| 718 |
+ |
fDecomp_->unpackSkipData(idat, atom1, atom2); |
| 719 |
|
|
| 720 |
|
} |
| 721 |
|
} |
| 730 |
|
|
| 731 |
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} |
| 732 |
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|
| 733 |
< |
longRangePotential = fDecomp_->getLongRangePotential(); |
| 733 |
> |
longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 734 |
> |
*(fDecomp_->getPairwisePotential()); |
| 735 |
> |
|
| 736 |
|
lrPot = longRangePotential.sum(); |
| 737 |
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|
| 738 |
|
//store the tau and long range potential |
