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/* |
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* Copyright (c) 2012 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#include "flucq/FluctuatingChargePropagator.hpp" |
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#include "flucq/FluctuatingChargeObjectiveFunction.hpp" |
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#include "optimization/Constraint.hpp" |
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#include "optimization/Problem.hpp" |
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#include "optimization/EndCriteria.hpp" |
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#include "optimization/StatusFunction.hpp" |
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#include "optimization/OptimizationFactory.hpp" |
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|
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|
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|
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#ifdef IS_MPI |
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#include <mpi.h> |
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#endif |
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|
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using namespace QuantLib; |
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namespace OpenMD { |
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|
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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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|
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if (info_->usesFluctuatingCharges()) { |
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if (info_->getNFluctuatingCharges() > 0) { |
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|
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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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} |
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|
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void FluctuatingChargePropagator::initialize() { |
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|
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if (!hasFlucQ_) return; |
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|
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SimInfo::MoleculeIterator i; |
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Molecule::FluctuatingChargeIterator j; |
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Molecule* mol; |
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Atom* atom; |
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|
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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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atom->setFlucQPos(0.0); |
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atom->setFlucQVel(0.0); |
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} |
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} |
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|
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std::cerr << "doing a minimization\n"; |
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|
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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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|
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DumpStatusFunction dsf(info_); // we want a dump file written every iteration |
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|
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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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// std::cerr << "after minim\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 << "q = " << atom->getFlucQPos(0.0) << "\n"; |
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// } |
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// } |
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|
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|
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} |
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|
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|
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void FluctuatingChargePropagator::applyConstraints() { |
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if (!hasFlucQ_) return; |
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|
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fqConstraints_->applyConstraints(); |
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} |
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} |
