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/* |
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* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
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* |
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* Contact: oopse@oopse.org |
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* |
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* This program is free software; you can redistribute it and/or |
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* modify it under the terms of the GNU Lesser General Public License |
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* as published by the Free Software Foundation; either version 2.1 |
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* of the License, or (at your option) any later version. |
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* All we ask is that proper credit is given for our work, which includes |
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* - but is not limited to - adding the above copyright notice to the beginning |
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* of your source code files, and to any copyright notice that you may distribute |
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* with programs based on this work. |
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* |
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* This program is distributed in the hope that it will be useful, |
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* but WITHOUT ANY WARRANTY; without even the implied warranty of |
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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* GNU Lesser General Public License for more details. |
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* |
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* You should have received a copy of the GNU Lesser General Public License |
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* along with this program; if not, write to the Free Software |
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* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
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* |
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*/ |
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|
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/** |
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* @file NPTi.hpp |
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* @author tlin |
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* @date 11/19/2004 |
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* @time 4:27pm |
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* @version 1.0 |
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*/ |
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|
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#ifndef INTEGRATORS_NPTI_HPP |
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#define INTEGRATORS_NPTI_HPP |
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|
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#include "integrators/NPT.hpp" |
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namespace oopse { |
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class NPTi : public NPT { |
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public: |
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|
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NPTi(SimInfo * theInfo, ForceFields * the_ff); |
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~NPTi(); |
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|
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virtual double getConservedQuantity(void); |
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virtual void resetIntegrator(void); |
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virtual string getAdditionalParameters(void); |
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|
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protected: |
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|
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virtual void evolveEtaA(void); |
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virtual void evolveEtaB(void); |
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|
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virtual bool etaConverged(void); |
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|
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virtual void scaleSimBox(void); |
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|
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virtual void getVelScaleA(double sc[3], double vel[3]); |
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virtual void getVelScaleB(double sc[3], int index); |
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virtual void getPosScale(double pos[3], double COM[3], int index, |
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double sc[3]); |
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|
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virtual void calcVelScale(void); |
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|
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double eta, oldEta, prevEta; |
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double vScale; |
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}; |
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|
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} //end namespace oopse |
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|
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#endif //INTEGRATORS_NPTI_HPP |
