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root/OpenMD/branches/development/src/brains/Thermo.hpp

Comparing:
trunk/src/brains/Thermo.hpp (file contents), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/brains/Thermo.hpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 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		#ifndef BRAINS_THERMO_HPP
#	Line 45 | Line 45
45		#include "primitives/Atom.hpp"
46		#include "brains/SimInfo.hpp"
47
48	<	namespace oopse {
48	>	namespace OpenMD {
49
50		class Thermo{
51
#	Line 65 | Line 65 | namespace oopse {
65		RealType getPressureX() { return getPressure(0); }
66		RealType getPressureY() { return getPressure(1); }
67		RealType getPressureZ() { return getPressure(2); }
68	<
69	<	Mat3x3d getPressureTensor(); // gives the pressure  tensor in amu*fs^-2*Ang^-1
68	>
69	>	// gives the pressure tensor in amu*fs^-2*Ang^-1
70	>	Mat3x3d getPressureTensor();
71		RealType getVolume();   // gives the volume in Ang^3
72	<
72	>
73	>	// accumulate and return the simulation box dipole moment in C*m
74	>	Vector3d getBoxDipole();
75	>
76		void saveStat();
77
78		private:
#	Line 77 | Line 81 | namespace oopse {
81		SimInfo* info_;
82		};
83
84	<	} //end namespace oopse
84	>	} //end namespace OpenMD
85		#endif

Comparing:
trunk/src/brains/Thermo.hpp (property svn:keywords), Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
branches/development/src/brains/Thermo.hpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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