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/* |
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* Copyright (c) 2005 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. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. 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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* 3. 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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|
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#include <cmath> |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/simError.h" |
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#include "utils/OOPSEConstant.hpp" |
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#include "utils/StringUtils.hpp" |
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|
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namespace oopse { |
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|
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ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): |
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ForceManager(info){ |
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currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot(); |
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simParam = info_->getSimParams(); |
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|
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if (simParam->haveThermodynamicIntegrationLambda()){ |
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tIntLambda_ = simParam->getThermodynamicIntegrationLambda(); |
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} |
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else{ |
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tIntLambda_ = 1.0; |
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sprintf(painCave.errMsg, |
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"ThermoIntegration error: the transformation parameter\n" |
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"\t(lambda) was not specified. OOPSE will use a default\n" |
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"\tvalue of %f. To set lambda, use the \n" |
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"\tthermodynamicIntegrationLambda variable.\n", |
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tIntLambda_); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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if (simParam->haveThermodynamicIntegrationK()){ |
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tIntK_ = simParam->getThermodynamicIntegrationK(); |
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} |
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else{ |
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tIntK_ = 1.0; |
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sprintf(painCave.errMsg, |
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"ThermoIntegration Warning: the tranformation parameter\n" |
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"\texponent (k) was not specified. OOPSE will use a default\n" |
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"\tvalue of %f. To set k, use the thermodynamicIntegrationK\n" |
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"\tvariable.\n", |
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tIntK_); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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|
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if (simParam->getUseSolidThermInt()) { |
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// build a restraint object |
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restraint_ = new Restraints(info_, tIntLambda_, tIntK_); |
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|
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} |
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|
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// build the scaling factor used to modulate the forces and torques |
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factor_ = pow(tIntLambda_, tIntK_); |
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|
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} |
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|
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ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){ |
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} |
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|
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void ThermoIntegrationForceManager::calcForces(bool needPotential, |
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bool needStress){ |
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Snapshot* curSnapshot; |
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SimInfo::MoleculeIterator mi; |
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Molecule* mol; |
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Molecule::IntegrableObjectIterator ii; |
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StuntDouble* integrableObject; |
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Vector3d frc; |
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Vector3d trq; |
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Mat3x3d tempTau; |
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|
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// perform the standard calcForces first |
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ForceManager::calcForces(needPotential, needStress); |
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|
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curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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|
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// now scale forces and torques of all the integrableObjects |
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|
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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mol = info_->nextMolecule(mi)) { |
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for (integrableObject = mol->beginIntegrableObject(ii); |
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integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(ii)) { |
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frc = integrableObject->getFrc(); |
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frc *= factor_; |
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integrableObject->setFrc(frc); |
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|
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if (integrableObject->isDirectional()){ |
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trq = integrableObject->getTrq(); |
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trq *= factor_; |
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integrableObject->setTrq(trq); |
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} |
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} |
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} |
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|
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// set vraw to be the unmodulated potential |
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lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
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curSnapshot->statData[Stats::VRAW] = lrPot_; |
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|
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// modulate the potential and update the snapshot |
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lrPot_ *= factor_; |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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|
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// scale the pressure tensor |
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tempTau = curSnapshot->statData.getTau(); |
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tempTau *= factor_; |
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curSnapshot->statData.setTau(tempTau); |
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|
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// do crystal restraint forces for thermodynamic integration |
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if (simParam->getUseSolidThermInt()) { |
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|
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lrPot_ += restraint_->Calc_Restraint_Forces(); |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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|
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vHarm_ = restraint_->getVharm(); |
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curSnapshot->statData[Stats::VHARM] = vHarm_; |
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} |
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|
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} |
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|
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} |