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Comparing:
trunk/src/brains/Stats.hpp (file contents), Revision 541 by tim, Sun May 22 21:05:15 2005 UTC vs.
branches/development/src/brains/Stats.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 51 | Line 52
52		#define BRAINS_STATS_HPP
53
54		#include <string>
55	+	#include <map>
56
57		#include "math/SquareMatrix3.hpp"
58	<	namespace oopse {
58	>	namespace OpenMD {
59
60		/**
61		* @class Stats Stats.hpp "brains/Stats.hpp"
#	Line 69 | Line 71 | namespace oopse {
71		TEMPERATURE,
72		PRESSURE,
73		VOLUME,
74	+	HULLVOLUME,
75	+	GYRVOLUME,
76		CONSERVED_QUANTITY,
77		TRANSLATIONAL_KINETIC,
78		ROTATIONAL_KINETIC,
#	Line 79 | Line 83 | namespace oopse {
83		BOND_POTENTIAL,
84		BEND_POTENTIAL,
85		DIHEDRAL_POTENTIAL,
86	<	IMPROPER_POTENTIAL,
86	>	INVERSION_POTENTIAL,
87		VRAW,
88		VHARM,
89	<	PRESSURE_TENSOR_X,
90	<	PRESSURE_TENSOR_Y,
91	<	PRESSURE_TENSOR_Z,
89	>	PRESSURE_TENSOR_XX,
90	>	PRESSURE_TENSOR_XY,
91	>	PRESSURE_TENSOR_XZ,
92	>	PRESSURE_TENSOR_YX,
93	>	PRESSURE_TENSOR_YY,
94	>	PRESSURE_TENSOR_YZ,
95	>	PRESSURE_TENSOR_ZX,
96	>	PRESSURE_TENSOR_ZY,
97	>	PRESSURE_TENSOR_ZZ,
98	>	BOX_DIPOLE_X,
99	>	BOX_DIPOLE_Y,
100	>	BOX_DIPOLE_Z,
101	>	TAGGED_PAIR_DISTANCE,
102	>	RNEMD_EXCHANGE_TOTAL,
103	>	SHADOWH,
104		ENDINDEX  //internal use
105		};
106
107		Stats();
108	<	const double& operator [](int index) const {
108	>	const RealType& operator [](int index) const {
109		assert(index >=0 && index < ENDINDEX);
110		return data_[index];
111		}
112
113	<	double& operator [](int index){
113	>	RealType& operator [](int index){
114		assert(index >=0 && index < ENDINDEX);
115		return data_[index];
116		}
#	Line 116 | Line 132 | namespace oopse {
132		void setTau(const Mat3x3d& tau) {
133		tau_ = tau;
134		}
135	<
135	>
136	>	typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
137	>	static  StatsMapType statsMap;
138	>
139		private:
140		static void init();
141		static bool isInit_;
142	<	double data_[ENDINDEX - BEGININDEX];
142	>	RealType data_[ENDINDEX - BEGININDEX];
143		static std::string title_[ENDINDEX - BEGININDEX];
144		static std::string units_[ENDINDEX - BEGININDEX];
145		Mat3x3d tau_;
146		};
147
148	<	} //end namespace oopse
148	>
149	>
150	>	} //end namespace OpenMD
151		#endif //BRAINS_STATS_HPP

Comparing:
trunk/src/brains/Stats.hpp (property svn:keywords), Revision 541 by tim, Sun May 22 21:05:15 2005 UTC vs.
branches/development/src/brains/Stats.hpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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