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using namespace std; |
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namespace OpenMD { |
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| 50 |
< |
ForceDecomposition::ForceDecomposition(SimInfo* info) : info_(info) { |
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> |
ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan) { |
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sman_ = info_->getSnapshotManager(); |
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storageLayout_ = sman_->getStorageLayout(); |
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ff_ = info_->getForceField(); |
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+ |
userChoseCutoff_ = false; |
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Globals* simParams_ = info_->getSimParams(); |
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cellOffsets_.push_back( Vector3i(1, -1,1) ); |
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} |
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< |
SelfData ForceDecomposition::fillSelfData(int atom1) { |
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< |
SelfData sdat; |
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< |
// Still Missing atype, skippedCharge, potVec pot, |
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> |
void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { |
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> |
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> |
sdat.atype = atypesLocal[atom1]; |
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> |
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> |
sdat.pot = &embeddingPot; |
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> |
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if (storageLayout_ & DataStorage::dslElectroFrame) { |
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sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); |
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} |
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sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]); |
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} |
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+ |
if (storageLayout_ & DataStorage::dslSkippedCharge) { |
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+ |
sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]); |
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} |
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if (storageLayout_ & DataStorage::dslParticlePot) { |
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sdat.particlePot = &(snap_->atomData.particlePot[atom1]); |
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} |
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– |
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– |
return sdat; |
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} |
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bool ForceDecomposition::checkNeighborList() { |
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// a conservative test of list skin crossings |
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dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); |
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< |
return (dispmax > skinThickness_); |
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> |
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> |
if (dispmax > skinThickness_) |
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> |
return (dispmax > skinThickness_); |
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> |
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> |
return false; |
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} |
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} |
