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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 NVT.hpp |
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* @author tlin |
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* @date 11/19/2004 |
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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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#ifndef INTEGRATOR_NVT_HPP |
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#define INTEGRATOR_NVT_HPP |
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|
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#include "integrators/VelocityVerletIntegrator.hpp" |
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|
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namespace oopse { |
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|
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/** |
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* @class NVT NVT.hpp "integrators/NVT.hpp" |
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* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 |
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* @todo document |
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*/ |
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class NVT : public VerlocityVerletIntegrator{ |
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public: |
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NVT(SimInfo* info); |
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|
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int getMaxIterationNumber() { |
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return maxIterNum_; |
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} |
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|
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void setMaxIterationNumber(int maxIter) { |
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maxIterNum_ = maxIter; |
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} |
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|
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double getTauThermostat() { |
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return tauThermostat_; |
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} |
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|
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void setTauThermostat(double tt) { |
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tauThermostat_ = tt; |
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} |
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|
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double getTargetTemp() { |
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return targetTemp_; |
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} |
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|
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void setTargetTemp(double tt) { |
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targetTemp_ = tt; |
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} |
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|
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double getChiTolerance() { |
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return chiTolerance_; |
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} |
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|
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void setChiTolerance(double tol) { |
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chiTolerance_ = tol; |
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} |
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|
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protected: |
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virtual void moveA(); |
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virtual void moveB(); |
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|
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private: |
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int maxIterNum_; |
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double targetTemp_; |
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double tauThermostat_; |
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double chiTolerance_; |
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|
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std::vector<Vector3d> oldVel_; |
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std::vector<Vector3d> oldJi_; |
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}; |
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|
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Integrator* createNVT(SimInfo* info); |
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|
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} //end namespace oopse |
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|
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#endif //INTEGRATOR_NVT_HPP |
