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

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 276 by tim, Wed Jan 26 15:26:47 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 VelocityVerletIntegrator.hpp
45	<	* @author tlin
46	<	* @date 11/08/2004
47	<	* @time 13:25am
48	<	* @version 1.0
48	<	*/
43	>	/**
44	>	* @file VelocityVerletIntegrator.hpp
45	>	* @author tlin
46	>	* @date 11/08/2004
47	>	* @version 1.0
48	>	*/
49
50		#ifndef INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
51		#define INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP
52
53		#include "integrators/Integrator.hpp"
54		#include "integrators/RotationAlgorithm.hpp"
55	+	#include "flucq/FluctuatingChargePropagator.hpp"
56		#include "constraints/Rattle.hpp"
57	<	namespace oopse {
57	>	#include "utils/ProgressBar.hpp"
58
59	<	/**
59	<	* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
60	<	* @brief  Velocity-Verlet Family Integrator
61	<	* Template pattern is used in VelocityVerletIntegrator class.
62	<	*/
63	<	class VelocityVerletIntegrator : public Integrator {
64	<	public:
65	<	virtual ~VelocityVerletIntegrator();
59	>	namespace OpenMD {
60
61	<	void setRotationAlgorithm(RotationAlgorithm* algo) {
62	<	if (algo != rotAlgo && rotAlgo != NULL){
63	<	delete rotAlgo;
64	<	}
65	<
66	<	rotAlgo = algo;
67	<	}
61	>	/**
62	>	* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
63	>	* @brief  Velocity-Verlet Family Integrator
64	>	* Template pattern is used in VelocityVerletIntegrator class.
65	>	*/
66	>	class VelocityVerletIntegrator : public Integrator {
67	>	public:
68	>	virtual ~VelocityVerletIntegrator();
69
70	<	protected:
70	>	protected:
71
72	<	VelocityVerletIntegrator(SimInfo* info);
73	<
74	<	virtual void doIntegrate();
75	<
76	<	virtual void initialize();
77	<
78	<	virtual void preStep();
72	>	VelocityVerletIntegrator(SimInfo* info);
73	>	virtual void doIntegrate();
74	>	virtual void initialize();
75	>	virtual void preStep();
76	>	virtual void integrateStep();
77	>	virtual void postStep();
78	>	virtual void finalize();
79	>	virtual void resetIntegrator() {}
80	>
81	>	RealType dt2;
82	>	RealType currSample;
83	>	RealType currStatus;
84	>	RealType currThermal;
85	>	RealType currReset;
86	>	RealType currRNEMD;
87
88	<	virtual void integrateStep();
86	<
87	<	virtual void postStep();
88	<
89	<	virtual void finalize();
90	<
91	<	RotationAlgorithm* rotAlgo;
92	<	Rattle* rattle;
93	<	double dt2;
94	<
95	<	double currSample;
96	<	double currStatus;
97	<	double currThermal;
88	>	private:
89
90	<	private:
91	<
92	<	virtual void calcForce(bool needPotential, bool needStress);
93	<
94	<	virtual void moveA() = 0;
95	<
105	<	virtual void moveB() = 0;
90	>	virtual void calcForce();
91	>	virtual void moveA() = 0;
92	>	virtual void moveB() = 0;
93	>	virtual RealType calcConservedQuantity() = 0;
94	>	virtual DumpWriter* createDumpWriter();
95	>	virtual StatWriter* createStatWriter();
96
97	<	virtual double calcConservedQuantity() = 0;
97	>	ProgressBar* progressBar;
98
99	<	virtual DumpWriter* createDumpWriter();
110	<	virtual DumpWriter* createEorWriter();
111	<	virtual StatWriter* createStatWriter();
99	>	};
100
101	<	};
114	<
115	<	} //end namespace oopse
101	>	} //end namespace OpenMD
102		#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (property svn:keywords):
Revision 276 by tim, Wed Jan 26 15:26:47 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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