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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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/** |
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* @file RNEMD.hpp |
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* @author gezelter |
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* @date 03/13/2009 |
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* @time 15:56pm |
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* @version 1.0 |
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*/ |
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|
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#ifndef INTEGRATORS_RNEMD_HPP |
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#define INTEGRATORS_RNEMD_HPP |
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#include "brains/SimInfo.hpp" |
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#include "math/RandNumGen.hpp" |
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#include "selection/SelectionEvaluator.hpp" |
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#include "selection/SelectionManager.hpp" |
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|
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namespace oopse { |
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|
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/** |
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* @class RNEMD RNEMD.hpp "integrators/RNEMD.hpp" |
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* @todo document |
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*/ |
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class RNEMD { |
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public: |
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RNEMD(SimInfo* info); |
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virtual ~RNEMD(); |
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|
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void doSwap(); |
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void set_RNEMD_swapTime(RealType swapTime) { swapTime_ = swapTime; } |
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void set_RNEMD_nBins(int nbins) { nBins_ = nbins; } |
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RealType get_RNEMD_exchange_total() { return exchangeSum_; } |
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void set_RNEMD_exchange_total(RealType et) {exchangeSum_ = et;} |
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|
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private: |
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|
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enum RNEMDTypeEnum { |
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rnemdKinetic, |
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rnemdPx, |
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rnemdPy, |
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rnemdPz, |
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rnemdUnknown |
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}; |
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|
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SimInfo* info_; |
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RandNumGen* randNumGen_; |
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int nBins_; |
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RealType swapTime_; |
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RealType exchangeSum_; |
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RNEMDTypeEnum rnemdType_; |
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std::map<std::string, RNEMDTypeEnum> stringToEnumMap_; |
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std::string rnemdObjectSelection_; |
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SelectionManager seleMan_; |
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SelectionEvaluator evaluator_; |
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bool usePeriodicBoundaryConditions_; |
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}; |
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|
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} |
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#endif //INTEGRATORS_VELOCITIZER_HPP |
