--- trunk/src/primitives/StuntDouble.cpp 2005/01/12 22:41:40 246 +++ branches/development/src/primitives/StuntDouble.cpp 2010/07/09 23:08:25 1465 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -6,19 +6,10 @@ * redistribute this software in source and binary code form, provided * that the following conditions are met: * - * 1. Acknowledgement of the program authors must be made in any - * publication of scientific results based in part on use of the - * program. An acceptable form of acknowledgement is citation of - * the article in which the program was described (Matthew - * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher - * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented - * Parallel Simulation Engine for Molecular Dynamics," - * J. Comput. Chem. 26, pp. 252-271 (2005)) - * - * 2. Redistributions of source code must retain the above copyright + * 1. Redistributions of source code must retain the above copyright * notice, this list of conditions and the following disclaimer. * - * 3. Redistributions in binary form must reproduce the above copyright + * 2. Redistributions in binary form must reproduce the above copyright * notice, this list of conditions and the following disclaimer in the * documentation and/or other materials provided with the * distribution. @@ -37,6 +28,15 @@ * arising out of the use of or inability to use software, even if the * University of Notre Dame has been advised of the possibility of * such damages. + * + * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your + * research, please cite the appropriate papers when you publish your + * work. Good starting points are: + * + * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). + * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). + * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). + * [4] Vardeman & Gezelter, in progress (2009). */ /** @@ -48,44 +48,46 @@ #include "primitives/StuntDouble.hpp" -namespace oopse { +namespace OpenMD { -StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) : + StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) : objType_(objType), storage_(storage), snapshotMan_(NULL), - linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1){ -} + linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1), + globalIntegrableObjectIndex_(-1){ + } -StuntDouble::~StuntDouble() { + StuntDouble::~StuntDouble() { -} + } -void StuntDouble::zeroForcesAndTorques() { + void StuntDouble::zeroForcesAndTorques() { setFrc(V3Zero); setTrq(V3Zero); -} -void StuntDouble::addProperty(GenericData* genData) { + setParticlePot(0.0); + } + void StuntDouble::addProperty(GenericData* genData) { properties_.addProperty(genData); -} + } -void StuntDouble::removeProperty(const std::string& propName) { + void StuntDouble::removeProperty(const std::string& propName) { properties_.removeProperty(propName); -} + } -void StuntDouble::clearProperties() { + void StuntDouble::clearProperties() { properties_.clearProperties(); -} + } -std::vector StuntDouble::getPropertyNames() { + std::vector StuntDouble::getPropertyNames() { return properties_.getPropertyNames(); -} + } -std::vector StuntDouble::getProperties() { + std::vector StuntDouble::getProperties() { return properties_.getProperties(); -} + } -GenericData* StuntDouble::getPropertyByName(const std::string& propName) { + GenericData* StuntDouble::getPropertyByName(const std::string& propName) { return properties_.getPropertyByName(propName); -} + } }