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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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* such damages. |
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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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* @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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#ifndef INTEGRATOR_NVT_HPP |
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#define INTEGRATOR_NVT_HPP |
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namespace oopse { |
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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 VelocityVerletIntegrator{ |
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public: |
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NVT(SimInfo* info); |
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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 VelocityVerletIntegrator{ |
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public: |
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NVT(SimInfo* info); |
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int getMaxIterationNumber() { |
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return maxIterNum_; |
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} |
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int getMaxIterationNumber() { |
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return maxIterNum_; |
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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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void setMaxIterationNumber(int maxIter) { |
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maxIterNum_ = maxIter; |
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} |
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double getTauThermostat() { |
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return tauThermostat_; |
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} |
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double getTauThermostat() { |
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return tauThermostat_; |
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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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void setTauThermostat(double tt) { |
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tauThermostat_ = tt; |
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} |
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double getTargetTemp() { |
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return targetTemp_; |
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} |
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double getTargetTemp() { |
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return targetTemp_; |
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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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void setTargetTemp(double tt) { |
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targetTemp_ = tt; |
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} |
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double getChiTolerance() { |
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return chiTolerance_; |
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} |
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double getChiTolerance() { |
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return chiTolerance_; |
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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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void setChiTolerance(double tol) { |
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chiTolerance_ = tol; |
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} |
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protected: |
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virtual void moveA(); |
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protected: |
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virtual void moveA(); |
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virtual void moveB(); |
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virtual void moveB(); |
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virtual void doUpdate() ; |
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virtual void doUpdate() ; |
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private: |
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virtual double calcConservedQuantity(); |
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private: |
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virtual double calcConservedQuantity(); |
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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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int maxIterNum_; |
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double targetTemp_; |
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double tauThermostat_; |
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double chiTolerance_; |
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std::vector<Vector3d> oldVel_; |
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std::vector<Vector3d> oldJi_; |
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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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} //end namespace oopse |
