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

Comparing trunk/src/integrators/Velocitizer.hpp (file contents):
Revision 384 by tim, Tue Mar 1 19:11:47 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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, 234107 (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 Velocitizer.hpp
45	<	* @author tlin
46	<	* @date 11/14/2004
47	<	* @time 13:25am
48	<	* @version 1.0
48	<	*/
43	>	/**
44	>	* @file Velocitizer.hpp
45	>	* @author tlin
46	>	* @date 11/14/2004
47	>	* @version 1.0
48	>	*/
49
50		#ifndef INTEGRATORS_VELOCITIZER_HPP
51		#define INTEGRATORS_VELOCITIZER_HPP
52		#include "brains/SimInfo.hpp"
53	<	#include "math/OOPSERandNumGen.hpp"
53	>	#include "brains/Thermo.hpp"
54	>	#include "math/RandNumGen.hpp"
55
56	<	namespace oopse {
56	>	namespace OpenMD {
57
58	<	/**
59	<	* @class Velocitizer Velocitizer.hpp "integratos/Velocitizer.hpp"
60	<	* @todo document
61	<	*/
62	<	class Velocitizer {
63	<	public:
64	<	Velocitizer(SimInfo* info);
65	<	virtual ~Velocitizer();
58	>	/**
59	>	* @class Velocitizer Velocitizer.hpp "integratos/Velocitizer.hpp"
60	>	* @todo document
61	>	*/
62	>	class Velocitizer {
63	>	public:
64	>	Velocitizer(SimInfo* info);
65	>	virtual ~Velocitizer();
66
67	<	void velocitize(double temperature);
67	>	void velocitize(RealType temperature);
68
69	<	void removeComDrift();
69	>	void removeComDrift();
70	>	/*
71	>	Removes center of mass angular momemtum
72	>	*/
73	>	void removeAngularDrift();
74
75	<	private:
75	>	private:
76
77	<	SimInfo* info_;
78	<	OOPSERandNumGen* randNumGen_;
77	>	SimInfo* info_;
78	>	Thermo thermo;
79	>	RandNumGen* randNumGen_;
80
81	<	};
81	>	};
82
83		}
84		#endif //INTEGRATORS_VELOCITIZER_HPP

Comparing trunk/src/integrators/Velocitizer.hpp (property svn:keywords):
Revision 384 by tim, Tue Mar 1 19:11:47 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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