[ViewVC] Diff of: group/branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp

Comparing branches/new_design/OOPSE-2.0/src/integrators/NVT.hpp (file contents):
Revision 1764 by tim, Fri Nov 19 21:38:22 2004 UTC vs.
Revision 1765 by tim, Mon Nov 22 20:55:52 2004 UTC

#	Line 38 \| Line 38 \| class NVT : public VerlocityVerletIntegrator{
38
39		namespace oopse {
40
41	+	/**
42	+	* @class NVT NVT.hpp "integrators/NVT.hpp"
43	+	* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
44	+	* @todo document
45	+	*/
46		class NVT : public VerlocityVerletIntegrator{
47		public:
48		NVT(SimInfo* info);
49
50	+	int getMaxIterationNumber() {
51	+	return maxIterNum_;
52	+	}
53	+
54	+	void setMaxIterationNumber(int maxIter) {
55	+	maxIterNum_ = maxIter;
56	+	}
57	+
58	+	double getTauThermostat() {
59	+	return tauThermostat_;
60	+	}
61	+
62	+	void setTauThermostat(double tt) {
63	+	tauThermostat_ = tt;
64	+	}
65	+
66	+	double getTargetTemp() {
67	+	return targetTemp_;
68	+	}
69	+
70	+	void setTargetTemp(double tt) {
71	+	targetTemp_ = tt;
72	+	}
73	+
74	+	double getChiTolerance() {
75	+	return chiTolerance_;
76	+	}
77	+
78	+	void setChiTolerance(double tol) {
79	+	chiTolerance_ = tol;
80	+	}
81	+
82		protected:
83		virtual void moveA();
84		virtual void moveB();
48	–	};
85
86	+	private:
87	+	int maxIterNum_;
88	+	double targetTemp_;
89	+	double tauThermostat_;
90	+	double chiTolerance_;
91	+
92	+	std::vector<Vector3d> oldVel_;
93	+	std::vector<Vector3d> oldJi_;
94	+	};
95	+
96		Integrator* createNVT(SimInfo* info);
97
98		} //end namespace oopse

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