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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/FluctuatingChargeObjectiveFunction.hpp" |
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|
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namespace OpenMD{ |
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|
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FluctuatingChargeObjectiveFunction::FluctuatingChargeObjectiveFunction(SimInfo* info, ForceManager* forceMan, FluctuatingChargeConstraints* fqConstraints) |
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: info_(info), forceMan_(forceMan), fqConstraints_(fqConstraints), |
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thermo(info) { |
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} |
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|
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RealType FluctuatingChargeObjectiveFunction::value(const DynamicVector<RealType>& x) { |
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setCoor(x); |
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forceMan_->calcForces(); |
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Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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return curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL]; |
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} |
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|
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void FluctuatingChargeObjectiveFunction::gradient(DynamicVector<RealType>& grad, const DynamicVector<RealType>& x) { |
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int shakeStatus; |
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|
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setCoor(x); |
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|
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forceMan_->calcForces(); |
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fqConstraints_->applyConstraints(); |
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|
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getGrad(grad); |
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} |
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|
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RealType FluctuatingChargeObjectiveFunction::valueAndGradient(DynamicVector<RealType>& grad, |
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const DynamicVector<RealType>& x) { |
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|
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setCoor(x); |
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|
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forceMan_->calcForces(); |
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fqConstraints_->applyConstraints(); |
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|
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getGrad(grad); |
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|
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Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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return curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL]; |
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} |
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|
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void FluctuatingChargeObjectiveFunction::setCoor(const DynamicVector<RealType> &x) const { |
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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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int index = 0; |
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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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|
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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atom = mol->nextFluctuatingCharge(j)) { |
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|
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atom->setFlucQPos(x[index++]); |
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} |
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} |
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} |
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|
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void FluctuatingChargeObjectiveFunction::getGrad(DynamicVector<RealType> &grad) { |
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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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int index = 0; |
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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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|
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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atom = mol->nextFluctuatingCharge(j)) { |
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|
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grad[index++] = -atom->getFlucQFrc(); |
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} |
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} |
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} |
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|
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DynamicVector<RealType> FluctuatingChargeObjectiveFunction::setInitialCoords() { |
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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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int index = 0; |
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for (mol = info_->beginMolecule(i); mol != NULL; |
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mol = info_->nextMolecule(i)) { |
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|
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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atom = mol->nextFluctuatingCharge(j)) { |
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|
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index++; |
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} |
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} |
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|
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DynamicVector<RealType> initCoords(index); |
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index = 0; |
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for (mol = info_->beginMolecule(i); mol != NULL; |
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mol = info_->nextMolecule(i)) { |
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|
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for (atom = mol->beginFluctuatingCharge(j); atom != NULL; |
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atom = mol->nextFluctuatingCharge(j)) { |
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|
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initCoords[index++] = atom->getFlucQPos(); |
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} |
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} |
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return initCoords; |
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} |
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} |
