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#include <cmath> |
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#include "nonbonded/RepulsivePower.hpp" |
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#include "utils/simError.h" |
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#include "types/NonBondedInteractionType.hpp" |
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#include "types/RepulsivePowerInteractionType.hpp" |
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using namespace std; |
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ForceField::NonBondedInteractionTypeContainer* nbiTypes = forceField_->getNonBondedInteractionTypes(); |
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ForceField::NonBondedInteractionTypeContainer::MapTypeIterator j; |
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ForceField::NonBondedInteractionTypeContainer::KeyType keys; |
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NonBondedInteractionType* nbt; |
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for (nbt = nbiTypes->beginType(j); nbt != NULL; |
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nbt = nbiTypes->nextType(j)) { |
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if (nbt->isRepulsivePower()) { |
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pair<AtomType*, AtomType*> atypes = nbt->getAtomTypes(); |
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GenericData* data = nbt->getPropertyByName("RepulsivePower"); |
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if (data == NULL) { |
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sprintf( painCave.errMsg, "RepulsivePower::initialize could not\n" |
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"\tfind RepulsivePower parameters for %s - %s interaction.\n", |
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atypes.first->getName().c_str(), |
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atypes.second->getName().c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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RepulsivePowerData* rpData = dynamic_cast<RepulsivePowerData*>(data); |
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if (rpData == NULL) { |
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keys = nbiTypes->getKeys(j); |
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AtomType* at1 = forceField_->getAtomType(keys[0]); |
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AtomType* at2 = forceField_->getAtomType(keys[1]); |
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RepulsivePowerInteractionType* rpit = dynamic_cast<RepulsivePowerInteractionType*>(nbt); |
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if (rpit == NULL) { |
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sprintf( painCave.errMsg, |
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"RepulsivePower::initialize could not convert GenericData\n" |
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"\tto RepulsivePowerData for %s - %s interaction.\n", |
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atypes.first->getName().c_str(), |
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atypes.second->getName().c_str()); |
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"RepulsivePower::initialize could not convert NonBondedInteractionType\n" |
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"\tto RepulsivePowerInteractionType for %s - %s interaction.\n", |
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at1->getName().c_str(), |
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at2->getName().c_str()); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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RepulsivePowerParam rpParam = rpData->getData(); |
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RealType sigma = rpit->getSigma(); |
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RealType epsilon = rpit->getEpsilon(); |
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int nRep = rpit->getNrep(); |
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RealType sigma = rpParam.sigma; |
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RealType epsilon = rpParam.epsilon; |
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int nRep = rpParam.nRep; |
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addExplicitInteraction(atypes.first, atypes.second, |
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sigma, epsilon, nRep); |
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addExplicitInteraction(at1, at2, sigma, epsilon, nRep); |
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} |
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} |
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initialized_ = true; |
