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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, 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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/** |
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* @file Velocitizer.hpp |
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* @author tlin |
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* @date 11/14/2004 |
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* @time 13:25am |
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* @version 1.0 |
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*/ |
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/** |
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* @file Velocitizer.hpp |
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* @author tlin |
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* @date 11/14/2004 |
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* @time 13:25am |
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* @version 1.0 |
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*/ |
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#ifndef INTEGRATORS_VELOCITIZER_HPP |
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#define INTEGRATORS_VELOCITIZER_HPP |
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#include "brains/SimInfo.hpp" |
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#include "math/ParallelRandNumGen.hpp" |
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#include "brains/Thermo.hpp" |
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#include "math/RandNumGen.hpp" |
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|
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namespace oopse { |
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namespace OpenMD { |
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/** |
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* @class Velocitizer Velocitizer.hpp "integratos/Velocitizer.hpp" |
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* @todo document |
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*/ |
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class Velocitizer { |
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public: |
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Velocitizer(SimInfo* info); |
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virtual ~Velocitizer(); |
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/** |
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* @class Velocitizer Velocitizer.hpp "integratos/Velocitizer.hpp" |
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* @todo document |
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*/ |
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class Velocitizer { |
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public: |
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Velocitizer(SimInfo* info); |
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virtual ~Velocitizer(); |
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void velocitize(double temperature); |
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void velocitize(RealType temperature); |
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void removeComDrift(); |
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void removeComDrift(); |
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/* |
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Removes center of mass angular momemtum |
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*/ |
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void removeAngularDrift(); |
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|
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private: |
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private: |
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SimInfo* info_; |
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SimInfo* info_; |
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Thermo thermo; |
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RandNumGen* randNumGen_; |
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/**@todo random number generator should have same interface*/ |
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#ifndef IS_MPI |
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MTRand* randNumGen_; |
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#else |
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ParallelRandNumGen* randNumGen_; |
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#endif |
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}; |
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}; |
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} |
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#endif //INTEGRATORS_VELOCITIZER_HPP |
