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

Comparing trunk/src/integrators/NPT.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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, 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 NPT.hpp
45		* @author tlin
46		* @date 11/19/2004
46	–	* @time 13:25am
47		* @version 1.0
48		*/
49
#	Line 52 | Line 52
52
53		#include "integrators/VelocityVerletIntegrator.hpp"
54
55	<	namespace oopse {
55	>	namespace OpenMD {
56		class NPT : public VelocityVerletIntegrator {
57		public:
58
#	Line 121 | Line 121 | namespace oopse {
121		VelocityVerletIntegrator::integrateStep();
122		}
123
124	<	virtual void doUpdate();
124	>	virtual void doUpdateSizes();
125
126		virtual void resetIntegrator();
127
#	Line 152 | Line 152 | namespace oopse {
152
153		RealType etaTolerance;
154
155	<	RealType chi;
156	<	RealType integralOfChidt;
155	>	pair<RealType, RealType> thermostat;
156		Mat3x3d press;
157
158		private:
#	Line 188 | Line 187 | namespace oopse {
187		RealType chiTolerance;
188		};
189
190	<	}      //end namespace oopse
190	>	}      //end namespace OpenMD
191
192		#endif //INTEGRATORS_NPT_HPP

Comparing trunk/src/integrators/NPT.hpp (property svn:keywords):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
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