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

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (file contents):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 1464 by gezelter, Fri Jul 9 19:29:05 2010 UTC

#	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]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 53 | Line 53
53		#include "integrators/Integrator.hpp"
54		#include "integrators/RotationAlgorithm.hpp"
55		#include "constraints/Rattle.hpp"
56	<	namespace oopse {
56	>	#include "utils/ProgressBar.hpp"
57	>	namespace OpenMD {
58
59		/**
60		* @class VelocityVerletIntegrator VelocityVerletIntegrator.hpp "integrators/VelocityVerletIntegrator.hpp"
#	Line 92 | Line 93 | namespace oopse {
93
94		RotationAlgorithm* rotAlgo;
95		Rattle* rattle;
96	<	double dt2;
96	>	RealType dt2;
97
98	<	double currSample;
99	<	double currStatus;
100	<	double currThermal;
101	<	double currReset;
98	>	RealType currSample;
99	>	RealType currStatus;
100	>	RealType currThermal;
101	>	RealType currReset;
102	>	RealType currRNEMD;
103
104		private:
105
106	<	virtual void calcForce(bool needPotential, bool needStress);
106	>	virtual void calcForce();
107
108		virtual void moveA() = 0;
109
110		virtual void moveB() = 0;
111
112	<	virtual double calcConservedQuantity() = 0;
112	>	virtual RealType calcConservedQuantity() = 0;
113
114		virtual DumpWriter* createDumpWriter();
115
116		virtual StatWriter* createStatWriter();
115	–
116	–	virtual RestWriter* createRestWriter();
117
118	+	ProgressBar* progressBar;
119	+
120		};
121
122	<	} //end namespace oopse
122	>	} //end namespace OpenMD
123		#endif //INTEGRATORS_VELOCITYVERLETINTEGRATOR_HPP

Comparing trunk/src/integrators/VelocityVerletIntegrator.hpp (property svn:keywords):
Revision 546 by tim, Sun May 29 00:06:14 2005 UTC vs.
Revision 1464 by gezelter, Fri Jul 9 19:29:05 2010 UTC

#	Line 0 | Line 1
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