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using namespace std; |
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namespace OpenMD { |
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< |
ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan) { |
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ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) { |
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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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if (simParams_->havePrintHeatFlux()) { |
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if (simParams_->getPrintHeatFlux()) { |
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needVelocities_ = true; |
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} |
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} |
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if (simParams_->haveSkinThickness()) { |
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skinThickness_ = simParams_->getSkinThickness(); |
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} else { |
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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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if (storageLayout_ & DataStorage::dslFlucQPosition) { |
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sdat.flucQ = &(snap_->atomData.flucQPos[atom1]); |
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} |
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if (storageLayout_ & DataStorage::dslFlucQForce) { |
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sdat.dVdFQ = &(snap_->atomData.flucQFrc[atom1]); |
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} |
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} |
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bool ForceDecomposition::checkNeighborList() { |
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int nGroups = snap_->cgData.position.size(); |
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if (needVelocities_) |
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snap_->cgData.setStorageLayout(DataStorage::dslPosition | DataStorage::dslVelocity); |
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// if we have changed the group identities or haven't set up the |
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// saved positions we automatically will need a neighbor list update: |
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return false; |
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} |
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void ForceDecomposition::addToHeatFlux(Vector3d hf) { |
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Vector3d chf = snap_->getConductiveHeatFlux(); |
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chf += hf; |
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snap_->setConductiveHeatFlux(chf); |
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} |
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void ForceDecomposition::setHeatFlux(Vector3d hf) { |
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snap_->setConductiveHeatFlux(hf); |
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} |
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} |
