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root/OpenMD/trunk/src/integrators/NVT.hpp

Comparing trunk/src/integrators/NVT.hpp (file contents):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43	<	/**
44	<	* @file NVT.hpp
45	<	* @author tlin
46	<	* @date 11/19/2004
47	<	* @time 13:25am
48	<	* @version 1.0
49	<	*/
43	>	/**
44	>	* @file NVT.hpp
45	>	* @author tlin
46	>	* @date 11/19/2004
47	>	* @time 13:25am
48	>	* @version 1.0
49	>	*/
50
51		#ifndef INTEGRATOR_NVT_HPP
52		#define INTEGRATOR_NVT_HPP
53
54		#include "integrators/VelocityVerletIntegrator.hpp"
55
56	<	namespace oopse {
56	>	namespace OpenMD {
57
58	<	/**
59	<	* @class NVT NVT.hpp "integrators/NVT.hpp"
60	<	* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
61	<	* @todo document
62	<	*/
63	<	class NVT : public VelocityVerletIntegrator{
64	<	public:
65	<	NVT(SimInfo* info);
58	>	/**
59	>	* @class NVT NVT.hpp "integrators/NVT.hpp"
60	>	* Basic thermostating via Hoover, Phys.Rev.A, 1985, Vol. 31 (5) 1695-1697
61	>	* @todo document
62	>	*/
63	>	class NVT : public VelocityVerletIntegrator{
64	>	public:
65	>	NVT(SimInfo* info);
66
67	<	int getMaxIterationNumber() {
68	<	return maxIterNum_;
69	<	}
67	>	int getMaxIterationNumber() {
68	>	return maxIterNum_;
69	>	}
70
71	<	void setMaxIterationNumber(int maxIter) {
72	<	maxIterNum_ = maxIter;
73	<	}
71	>	void setMaxIterationNumber(int maxIter) {
72	>	maxIterNum_ = maxIter;
73	>	}
74
75	<	double getTauThermostat() {
76	<	return tauThermostat_;
77	<	}
75	>	RealType getTauThermostat() {
76	>	return tauThermostat_;
77	>	}
78
79	<	void setTauThermostat(double tt) {
80	<	tauThermostat_ = tt;
81	<	}
79	>	void setTauThermostat(RealType tt) {
80	>	tauThermostat_ = tt;
81	>	}
82
83	<	double getTargetTemp() {
84	<	return targetTemp_;
85	<	}
83	>	RealType getTargetTemp() {
84	>	return targetTemp_;
85	>	}
86
87	<	void setTargetTemp(double tt) {
88	<	targetTemp_ = tt;
89	<	}
87	>	void setTargetTemp(RealType tt) {
88	>	targetTemp_ = tt;
89	>	}
90
91	<	double getChiTolerance() {
92	<	return chiTolerance_;
93	<	}
91	>	RealType getChiTolerance() {
92	>	return chiTolerance_;
93	>	}
94
95	<	void setChiTolerance(double tol) {
96	<	chiTolerance_ = tol;
97	<	}
95	>	void setChiTolerance(RealType tol) {
96	>	chiTolerance_ = tol;
97	>	}
98
99
100	<	protected:
101	<	virtual void moveA();
100	>	protected:
101	>	virtual void moveA();
102
103	<	virtual void moveB();
103	>	virtual void moveB();
104
105	<	virtual void doUpdate() ;
105	<
106	<	private:
107	<	virtual double calcConservedQuantity();
105	>	virtual void doUpdateSizes() ;
106
107	<	int maxIterNum_;
108	<	double targetTemp_;
109	<	double tauThermostat_;
110	<	double chiTolerance_;
107	>	virtual void resetIntegrator();
108	>
109	>	private:
110	>	virtual RealType calcConservedQuantity();
111
112	<	std::vector<Vector3d> oldVel_;
113	<	std::vector<Vector3d> oldJi_;
114	<	};
112	>	int maxIterNum_;
113	>	RealType targetTemp_;
114	>	RealType tauThermostat_;
115	>	RealType chiTolerance_;
116
117	+	std::vector<Vector3d> oldVel_;
118	+	std::vector<Vector3d> oldJi_;
119	+	};
120
119	–	} //end namespace oopse
121
122	+	} //end namespace OpenMD
123	+
124		#endif //INTEGRATOR_NVT_HPP

Comparing trunk/src/integrators/NVT.hpp (property svn:keywords):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

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