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Comparing trunk/src/brains/Stats.hpp (file contents):
Revision 681 by tim, Mon Oct 17 23:13:44 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
2	>	* Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
5		* non-exclusive, royalty free, license to use, modify and
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 54 | Line 54
54		#include <map>
55
56		#include "math/SquareMatrix3.hpp"
57	<	namespace oopse {
57	>	namespace OpenMD {
58
59		/**
60		* @class Stats Stats.hpp "brains/Stats.hpp"
#	Line 70 | Line 70 | namespace oopse {
70		TEMPERATURE,
71		PRESSURE,
72		VOLUME,
73	+	HULLVOLUME,
74	+	GYRVOLUME,
75		CONSERVED_QUANTITY,
76		TRANSLATIONAL_KINETIC,
77		ROTATIONAL_KINETIC,
#	Line 80 | Line 82 | namespace oopse {
82		BOND_POTENTIAL,
83		BEND_POTENTIAL,
84		DIHEDRAL_POTENTIAL,
85	<	IMPROPER_POTENTIAL,
85	>	INVERSION_POTENTIAL,
86		VRAW,
87		VHARM,
88	<	PRESSURE_TENSOR_X,
89	<	PRESSURE_TENSOR_Y,
90	<	PRESSURE_TENSOR_Z,
88	>	PRESSURE_TENSOR_XX,
89	>	PRESSURE_TENSOR_XY,
90	>	PRESSURE_TENSOR_XZ,
91	>	PRESSURE_TENSOR_YX,
92	>	PRESSURE_TENSOR_YY,
93	>	PRESSURE_TENSOR_YZ,
94	>	PRESSURE_TENSOR_ZX,
95	>	PRESSURE_TENSOR_ZY,
96	>	PRESSURE_TENSOR_ZZ,
97	>	BOX_DIPOLE_X,
98	>	BOX_DIPOLE_Y,
99	>	BOX_DIPOLE_Z,
100	>	TAGGED_PAIR_DISTANCE,
101	>	RNEMD_EXCHANGE_TOTAL,
102	>	SHADOWH,
103		ENDINDEX  //internal use
104		};
105
106		Stats();
107	<	const double& operator [](int index) const {
107	>	const RealType& operator [](int index) const {
108		assert(index >=0 && index < ENDINDEX);
109		return data_[index];
110		}
111
112	<	double& operator [](int index){
112	>	RealType& operator [](int index){
113		assert(index >=0 && index < ENDINDEX);
114		return data_[index];
115		}
#	Line 124 | Line 138 | namespace oopse {
138		private:
139		static void init();
140		static bool isInit_;
141	<	double data_[ENDINDEX - BEGININDEX];
141	>	RealType data_[ENDINDEX - BEGININDEX];
142		static std::string title_[ENDINDEX - BEGININDEX];
143		static std::string units_[ENDINDEX - BEGININDEX];
144		Mat3x3d tau_;
#	Line 132 | Line 146 | namespace oopse {
146
147
148
149	<	} //end namespace oopse
149	>	} //end namespace OpenMD
150		#endif //BRAINS_STATS_HPP

Comparing trunk/src/brains/Stats.hpp (property svn:keywords):
Revision 681 by tim, Mon Oct 17 23:13:44 2005 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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