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using namespace QuantLib; |
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namespace OpenMD { |
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FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info, |
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ForceManager* fm) : |
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info_(info), forceMan_(fm), hasFlucQ_(false) { |
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FluctuatingChargePropagator::FluctuatingChargePropagator(SimInfo* info) : |
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info_(info), hasFlucQ_(false), forceMan_(NULL) { |
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Globals* simParams = info_->getSimParams(); |
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fqParams_ = simParams->getFluctuatingChargeParameters(); |
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} |
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void FluctuatingChargePropagator::setForceManager(ForceManager* forceMan) { |
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forceMan_ = forceMan; |
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} |
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void FluctuatingChargePropagator::initialize() { |
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if (info_->usesFluctuatingCharges()) { |
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if (info_->getNFluctuatingCharges() > 0) { |
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hasFlucQ_ = true; |
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Globals* simParams = info_->getSimParams(); |
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fqParams_ = simParams->getFluctuatingChargeParameters(); |
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fqConstraints_ = new FluctuatingChargeConstraints(info_); |
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} |
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} |
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} |
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void FluctuatingChargePropagator::initialize() { |
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if (!hasFlucQ_) return; |
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SimInfo::MoleculeIterator i; |
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std::cerr << "doing a minimization\n"; |
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fqConstraints_ = new FluctuatingChargeConstraints(info_); |
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FluctuatingChargeObjectiveFunction flucQobjf(info_, forceMan_, fqConstraints_); |
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DynamicVector<RealType> initCoords = flucQobjf.setInitialCoords(); |
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Problem problem(flucQobjf, *(new NoConstraint()), *(new NoStatus()), initCoords); |
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EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
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OptimizationMethod* minim = OptimizationFactory::getInstance()->createOptimization("SD", info_); |
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minim->minimize(problem, endCriteria); |
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DumpStatusFunction dsf(info_); // we want a dump file written every iteration |
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minim->minimize(problem, endCriteria); |
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cerr << "Finished minimization\n"; |
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for (mol = info_->beginMolecule(i); mol != NULL; |
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mol = info_->nextMolecule(i)) { |
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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atom = mol->nextFluctuatingCharge(j)) { |
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cerr << atom->getType() << "\tQ Pos: " << atom->getFlucQPos() << "\n"; |
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} |
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} |
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} |
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