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/* |
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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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* 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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* 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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* 3. Redistributions in binary form must reproduce the above copyright |
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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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* 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, 234107 (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 "primitives/StuntDouble.hpp" |
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namespace oopse { |
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namespace OpenMD { |
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StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) : |
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StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) : |
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objType_(objType), storage_(storage), snapshotMan_(NULL), |
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linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1){ |
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} |
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linear_(false), linearAxis_(-1), globalIndex_(-1), |
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globalIntegrableObjectIndex_(-1), localIndex_(-1) {} |
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StuntDouble::~StuntDouble() { |
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StuntDouble::~StuntDouble() {} |
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} |
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void StuntDouble::zeroForcesAndTorques() { |
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int sl = (snapshotMan_->getCurrentSnapshot()->*storage_).getStorageLayout(); |
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void StuntDouble::zeroForcesAndTorques() { |
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setFrc(V3Zero); |
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setTrq(V3Zero); |
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} |
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void StuntDouble::addProperty(GenericData* genData) { |
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if (sl & DataStorage::dslForce) |
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setFrc(V3Zero); |
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if (sl & DataStorage::dslTorque) |
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setTrq(V3Zero); |
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if (sl & DataStorage::dslParticlePot) |
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setParticlePot(0.0); |
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if (sl & DataStorage::dslFlucQForce) |
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setFlucQFrc(0.0); |
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if (sl & DataStorage::dslElectricField) |
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setElectricField(V3Zero); |
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} |
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void StuntDouble::addProperty(GenericData* genData) { |
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properties_.addProperty(genData); |
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} |
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} |
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void StuntDouble::removeProperty(const std::string& propName) { |
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void StuntDouble::removeProperty(const std::string& propName) { |
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properties_.removeProperty(propName); |
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} |
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} |
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void StuntDouble::clearProperties() { |
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void StuntDouble::clearProperties() { |
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properties_.clearProperties(); |
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} |
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} |
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std::vector<std::string> StuntDouble::getPropertyNames() { |
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std::vector<std::string> StuntDouble::getPropertyNames() { |
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return properties_.getPropertyNames(); |
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} |
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} |
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std::vector<GenericData*> StuntDouble::getProperties() { |
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std::vector<GenericData*> StuntDouble::getProperties() { |
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return properties_.getProperties(); |
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} |
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} |
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GenericData* StuntDouble::getPropertyByName(const std::string& propName) { |
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GenericData* StuntDouble::getPropertyByName(const std::string& propName) { |
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return properties_.getPropertyByName(propName); |
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} |
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} |
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} |
