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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] Vardeman & Gezelter, in progress (2009). |
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*/ |
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/** |
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#define INTEGRATORS_NPTF_HPP |
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#include "integrators/NPT.hpp" |
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namespace oopse { |
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namespace OpenMD { |
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class NPTf : public NPT{ |
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public: |
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class NPTf : public NPT{ |
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public: |
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NPTf ( SimInfo* info) : NPT(info) {} |
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NPTf ( SimInfo* info) : NPT(info) {} |
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protected: |
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protected: |
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Mat3x3d eta; |
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Mat3x3d eta; |
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private: |
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private: |
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virtual void evolveEtaA(); |
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virtual void evolveEtaB(); |
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virtual void evolveEtaA(); |
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virtual void evolveEtaB(); |
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virtual bool etaConverged(); |
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virtual bool etaConverged(); |
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virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel); |
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virtual void getVelScaleB(Vector3d& sc, int index ); |
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virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc); |
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virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel); |
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virtual void getVelScaleB(Vector3d& sc, int index ); |
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virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc); |
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virtual void calcVelScale(); |
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virtual void calcVelScale(); |
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virtual void scaleSimBox(); |
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virtual double calcConservedQuantity(); |
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virtual void scaleSimBox(); |
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virtual RealType calcConservedQuantity(); |
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virtual void loadEta(); |
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virtual void saveEta(); |
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virtual void loadEta(); |
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virtual void saveEta(); |
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Mat3x3d oldEta; |
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Mat3x3d prevEta; |
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Mat3x3d vScale; |
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}; |
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Mat3x3d oldEta; |
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Mat3x3d prevEta; |
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Mat3x3d vScale; |
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}; |
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}//end namespace oopse |
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}//end namespace OpenMD |
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#endif //INTEGRATORS_NPTF_HPP |
