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namespace OpenMD { |
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< |
MAW::MAW() : name_("MAW"), initialized_(false), forceField_(NULL), |
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shiftedPot_(false), shiftedFrc_(false) {} |
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> |
MAW::MAW() : name_("MAW"), initialized_(false), forceField_(NULL) {} |
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void MAW::initialize() { |
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ForceField::NonBondedInteractionTypeContainer* nbiTypes = forceField_->getNonBondedInteractionTypes(); |
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ForceField::NonBondedInteractionTypeContainer::MapTypeIterator j; |
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NonBondedInteractionType* nbt; |
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ForceField::NonBondedInteractionTypeContainer::KeyType keys; |
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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->isMAW()) { |
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pair<AtomType*, AtomType*> atypes = nbt->getAtomTypes(); |
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GenericData* data = nbt->getPropertyByName("MAW"); |
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if (data == NULL) { |
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sprintf( painCave.errMsg, "MAW::initialize could not find\n" |
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"\tMAW 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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MAWData* mawData = dynamic_cast<MAWData*>(data); |
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if (mawData == 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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MAWInteractionType* mit = dynamic_cast<MAWInteractionType*>(nbt); |
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if (mit == NULL) { |
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sprintf( painCave.errMsg, |
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"MAW::initialize could not convert GenericData to\n" |
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"\tMAWData 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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"MAW::initialize could not convert NonBondedInteractionType\n" |
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"\tto MAWInteractionType 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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MAWParam mawParam = mawData->getData(); |
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RealType De = mawParam.De; |
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RealType beta = mawParam.beta; |
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RealType Re = mawParam.Re; |
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RealType ca1 = mawParam.ca1; |
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RealType cb1 = mawParam.cb1; |
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RealType De = mit->getD(); |
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RealType beta = mit->getBeta(); |
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RealType Re = mit->getR(); |
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RealType ca1 = mit->getCA1(); |
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RealType cb1 = mit->getCB1(); |
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addExplicitInteraction(atypes.first, atypes.second, |
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addExplicitInteraction(at1, at2, |
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De, beta, Re, ca1, cb1); |
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} |
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} |
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if (!initialized_) initialize(); |
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map<pair<AtomType*, AtomType*>, MAWInteractionData>::iterator it; |
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it = MixingMap.find( *(idat.atypes) ); |
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it = MixingMap.find( idat.atypes ); |
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if (it != MixingMap.end()) { |
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MAWInteractionData mixer = (*it).second; |
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RealType ca1 = mixer.ca1; |
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RealType cb1 = mixer.cb1; |
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bool j_is_Metal = idat.atypes->second->isMetal(); |
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> |
bool j_is_Metal = idat.atypes.second->isMetal(); |
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Vector3d r; |
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RotMat3x3d Atrans; |
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myPot = D_e * (expfnc2 - 2.0 * expfnc); |
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myDeriv = 2.0 * D_e * beta * (expfnc - expfnc2); |
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if (MAW::shiftedPot_ || MAW::shiftedFrc_) { |
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> |
if (idat.shiftedPot || idat.shiftedForce) { |
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exptC = -beta*( *(idat.rcut) - R_e); |
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expfncC = exp(exptC); |
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expfnc2C = expfncC*expfncC; |
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} |
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< |
if (MAW::shiftedPot_) { |
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> |
if (idat.shiftedPot) { |
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myPotC = D_e * (expfnc2C - 2.0 * expfncC); |
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myDerivC = 0.0; |
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< |
} else if (MAW::shiftedFrc_) { |
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> |
} else if (idat.shiftedForce) { |
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myPotC = D_e * (expfnc2C - 2.0 * expfncC); |
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myDerivC = 2.0 * D_e * beta * (expfnc2C - expfnc2C); |
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myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut) ); |
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RealType pot_temp = *(idat.vdwMult) * Vmorse * Vang; |
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*(idat.vpair) += pot_temp; |
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idat.pot[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
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> |
(*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
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Vector3d dVmorsedr = (myDeriv - myDerivC) * Vector3d(x, y, z) / *(idat.rij) ; |
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