--- branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp 2004/11/22 20:55:52 1765 +++ branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp 2004/12/07 23:08:14 1867 @@ -43,7 +43,7 @@ class NVT : public VerlocityVerletIntegrator{ * Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697 * @todo document */ -class NVT : public VerlocityVerletIntegrator{ +class NVT : public VelocityVerletIntegrator{ public: NVT(SimInfo* info); @@ -55,35 +55,41 @@ class NVT : public VerlocityVerletIntegrator{ maxIterNum_ = maxIter; } - double getTauThermostat() { - return tauThermostat_; - } - - void setTauThermostat(double tt) { - tauThermostat_ = tt; - } + double getTauThermostat() { + return tauThermostat_; + } - double getTargetTemp() { - return targetTemp_; - } - - void setTargetTemp(double tt) { - targetTemp_ = tt; - } + void setTauThermostat(double tt) { + tauThermostat_ = tt; + } - double getChiTolerance() { - return chiTolerance_; - } - - void setChiTolerance(double tol) { - chiTolerance_ = tol; - } + double getTargetTemp() { + return targetTemp_; + } + + void setTargetTemp(double tt) { + targetTemp_ = tt; + } + + double getChiTolerance() { + return chiTolerance_; + } + + void setChiTolerance(double tol) { + chiTolerance_ = tol; + } + protected: virtual void moveA(); + virtual void moveB(); + virtual void doUpdate() ; + private: + virtual double calcConservedQuantity(); + int maxIterNum_; double targetTemp_; double tauThermostat_; @@ -93,7 +99,6 @@ Integrator* createNVT(SimInfo* info); std::vector oldJi_; }; -Integrator* createNVT(SimInfo* info); } //end namespace oopse