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

Comparing trunk/src/integrators/NPTi.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		/**
#	Line 51 | Line 52
52		#define INTEGRATORS_NPTI_HPP
53
54		#include "integrators/NPT.hpp"
55	<	namespace oopse {
55	>	namespace OpenMD {
56
57	<	class NPTi : public NPT {
58	<	public:
57	>	class NPTi : public NPT {
58	>	public:
59
60	<	NPTi(SimInfo* info);
60	>	NPTi(SimInfo* info);
61
62	<	private:
62	>	private:
63
64	<	virtual void evolveEtaA();
65	<	virtual void evolveEtaB();
64	>	virtual void evolveEtaA();
65	>	virtual void evolveEtaB();
66
67	<	virtual bool etaConverged();
67	>	virtual bool etaConverged();
68
69	<	virtual void scaleSimBox();
69	>	virtual void scaleSimBox();
70
71	<	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
72	<	virtual void getVelScaleB(Vector3d& sc, int index );
73	<	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc);
71	>	virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
72	>	virtual void getVelScaleB(Vector3d& sc, int index );
73	>	virtual void getPosScale(const Vector3d& pos, const Vector3d& COM, int index, Vector3d& sc);
74
75	<	virtual void calcVelScale();
76	<	virtual double calcConservedQuantity();
75	>	virtual void calcVelScale();
76	>	virtual RealType calcConservedQuantity();
77
78	<	virtual void loadEta();
79	<	virtual void saveEta();
80	<
81	<	double eta;
82	<	double oldEta;
83	<	double prevEta;
84	<	double vScale;
78	>	virtual void loadEta();
79	>	virtual void saveEta();
80	>
81	>	RealType eta;
82	>	RealType oldEta;
83	>	RealType prevEta;
84	>	RealType vScale;
85
86	<	};
86	>	};
87
88	<	}      //end namespace oopse
88	>	}      //end namespace OpenMD
89
90		#endif //INTEGRATORS_NPTI_HPP

Comparing trunk/src/integrators/NPTi.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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