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*/ |
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#include "nonbonded/InteractionManager.hpp" |
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#include "UseTheForce/doForces_interface.h" |
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namespace OpenMD { |
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RealType InteractionManager::rCut_ = 0.0; |
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RealType InteractionManager::rSwitch_ = 0.0; |
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RealType InteractionManager::skinThickness_ = 0.0; |
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RealType InteractionManager::listRadius_ = 0.0; |
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CutoffMethod InteractionManager::cutoffMethod_ = SHIFTED_FORCE; |
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SwitchingFunctionType InteractionManager::sft_ = cubic; |
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RealType InteractionManager::vdwScale_[4] = {1.0, 0.0, 0.0, 0.0}; |
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setupCutoffs(); |
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setupSwitching(); |
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setupNeighborlists(); |
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//int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0; |
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//int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0; |
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//notifyFortranCutoffs(&rCut_, &rSwitch_, &ljsp, &ljsf); |
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//notifyFortranSkinThickness(&skinThickness_); |
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initialized_ = true; |
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} |
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switcher_->setSwitchType(sft_); |
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switcher_->setSwitch(rSwitch_, rCut_); |
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} |
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|
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/** |
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* setupNeighborlists |
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* |
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* If the skinThickness was explicitly set, use that value (but check it) |
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* If the skinThickness was not explicitly set: use 1.0 angstroms |
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*/ |
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void InteractionManager::setupNeighborlists() { |
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Globals* simParams_ = info_->getSimParams(); |
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if (simParams_->haveSkinThickness()) { |
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skinThickness_ = simParams_->getSkinThickness(); |
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} else { |
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skinThickness_ = 1.0; |
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sprintf(painCave.errMsg, |
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"InteractionManager::setupNeighborlists: No value was set for the skinThickness.\n" |
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"\tOpenMD will use a default value of %f Angstroms\n" |
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"\tfor this simulation\n", skinThickness_); |
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painCave.severity = OPENMD_INFO; |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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listRadius_ = rCut_ + skinThickness_; |
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} |
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void InteractionManager::doPrePair(InteractionData idat){ |
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if (!initialized_) initialize(); |
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set<NonBondedInteraction*>::iterator it; |
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for (it = interactions_[idat.atypes].begin(); |
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it != interactions_[idat.atypes].end(); ++it){ |
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for (it = interactions_[ *(idat.atypes) ].begin(); |
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it != interactions_[ *(idat.atypes) ].end(); ++it){ |
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if ((*it)->getFamily() == METALLIC_FAMILY) { |
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dynamic_cast<MetallicInteraction*>(*it)->calcDensity(idat); |
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} |
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set<NonBondedInteraction*>::iterator it; |
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< |
for (it = interactions_[idat.atypes].begin(); |
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< |
it != interactions_[idat.atypes].end(); ++it) |
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> |
for (it = interactions_[ *(idat.atypes) ].begin(); |
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> |
it != interactions_[ *(idat.atypes) ].end(); ++it) |
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(*it)->calcForce(idat); |
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return; |
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set<NonBondedInteraction*>::iterator it; |
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|
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< |
for (it = interactions_[idat.atypes].begin(); |
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< |
it != interactions_[idat.atypes].end(); ++it){ |
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> |
for (it = interactions_[ *(idat.atypes) ].begin(); |
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> |
it != interactions_[ *(idat.atypes) ].end(); ++it){ |
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if ((*it)->getFamily() == ELECTROSTATIC_FAMILY) { |
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dynamic_cast<ElectrostaticInteraction*>(*it)->calcSkipCorrection(idat); |
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} |
