--- trunk/OOPSE-4/src/integrators/NVT.hpp 2005/01/12 22:41:40 1930 +++ trunk/OOPSE-4/src/integrators/NVT.hpp 2005/04/15 22:04:00 2204 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -39,13 +39,13 @@ * such damages. */ - /** - * @file NVT.hpp - * @author tlin - * @date 11/19/2004 - * @time 13:25am - * @version 1.0 - */ +/** + * @file NVT.hpp + * @author tlin + * @date 11/19/2004 + * @time 13:25am + * @version 1.0 + */ #ifndef INTEGRATOR_NVT_HPP #define INTEGRATOR_NVT_HPP @@ -54,66 +54,66 @@ namespace oopse { namespace oopse { -/** - * @class NVT NVT.hpp "integrators/NVT.hpp" - * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 - * @todo document -*/ -class NVT : public VelocityVerletIntegrator{ - public: - NVT(SimInfo* info); + /** + * @class NVT NVT.hpp "integrators/NVT.hpp" + * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 + * @todo document + */ + class NVT : public VelocityVerletIntegrator{ + public: + NVT(SimInfo* info); - int getMaxIterationNumber() { - return maxIterNum_; - } + int getMaxIterationNumber() { + return maxIterNum_; + } - void setMaxIterationNumber(int maxIter) { - maxIterNum_ = maxIter; - } + void setMaxIterationNumber(int maxIter) { + maxIterNum_ = maxIter; + } - double getTauThermostat() { - return tauThermostat_; - } + double getTauThermostat() { + return tauThermostat_; + } - void setTauThermostat(double tt) { - tauThermostat_ = tt; - } + void setTauThermostat(double tt) { + tauThermostat_ = tt; + } - double getTargetTemp() { - return targetTemp_; - } + double getTargetTemp() { + return targetTemp_; + } - void setTargetTemp(double tt) { - targetTemp_ = tt; - } + void setTargetTemp(double tt) { + targetTemp_ = tt; + } - double getChiTolerance() { - return chiTolerance_; - } + double getChiTolerance() { + return chiTolerance_; + } - void setChiTolerance(double tol) { - chiTolerance_ = tol; - } + void setChiTolerance(double tol) { + chiTolerance_ = tol; + } - protected: - virtual void moveA(); + protected: + virtual void moveA(); - virtual void moveB(); + virtual void moveB(); - virtual void doUpdate() ; + virtual void doUpdate() ; - private: - virtual double calcConservedQuantity(); + private: + virtual double calcConservedQuantity(); - int maxIterNum_; - double targetTemp_; - double tauThermostat_; - double chiTolerance_; + int maxIterNum_; + double targetTemp_; + double tauThermostat_; + double chiTolerance_; - std::vector oldVel_; - std::vector oldJi_; - }; + std::vector oldVel_; + std::vector oldJi_; + }; } //end namespace oopse