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Comparing:
trunk/src/brains/Stats.hpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 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.
1	>	/*
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	<	/**
44	<	* @file Stats.hpp
45	<	* @author tlin
46	<	* @date 11/04/2004
47	<	* @time 23:56am
48	<	* @version 1.0
49	<	*/
43	>	/**
44	>	* @file Stats.hpp
45	>	* @author tlin
46	>	* @date 11/04/2004
47	>	* @time 23:56am
48	>	* @version 1.0
49	>	*/
50
51		#ifndef BRAINS_STATS_HPP
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"
62	<	*/
63	<	class Stats{
64	<	public:
65	<	enum StatsIndex {
66	<	BEGININDEX = 0,  //internal use
67	<	TIME = BEGININDEX,
68	<	TOTAL_ENERGY,
69	<	POTENTIAL_ENERGY,
70	<	KINETIC_ENERGY,
71	<	TEMPERATURE,
72	<	PRESSURE,
73	<	VOLUME,
74	<	CONSERVED_QUANTITY,
75	<	TRANSLATIONAL_KINETIC,
76	<	ROTATIONAL_KINETIC,
77	<	LONG_RANGE_POTENTIAL,
78	<	SHORT_RANGE_POTENTIAL,
79	<	VANDERWAALS_POTENTIAL,
80	<	ELECTROSTATIC_POTENTIAL,
81	<	BOND_POTENTIAL,
82	<	BEND_POTENTIAL,
83	<	DIHEDRAL_POTENTIAL,
84	<	IMPROPER_POTENTIAL,
85	<	VRAW,
86	<	VHARM,
87	<	ENDINDEX  //internal use
88	<	};
60	>	/**
61	>	* @class Stats Stats.hpp "brains/Stats.hpp"
62	>	*/
63	>	class Stats{
64	>	public:
65	>	enum StatsIndex {
66	>	BEGININDEX = 0,  //internal use
67	>	TIME = BEGININDEX,
68	>	TOTAL_ENERGY,
69	>	POTENTIAL_ENERGY,
70	>	KINETIC_ENERGY,
71	>	TEMPERATURE,
72	>	PRESSURE,
73	>	VOLUME,
74	>	HULLVOLUME,
75	>	GYRVOLUME,
76	>	CONSERVED_QUANTITY,
77	>	TRANSLATIONAL_KINETIC,
78	>	ROTATIONAL_KINETIC,
79	>	LONG_RANGE_POTENTIAL,
80	>	SHORT_RANGE_POTENTIAL,
81	>	VANDERWAALS_POTENTIAL,
82	>	ELECTROSTATIC_POTENTIAL,
83	>	BOND_POTENTIAL,
84	>	BEND_POTENTIAL,
85	>	DIHEDRAL_POTENTIAL,
86	>	INVERSION_POTENTIAL,
87	>	VRAW,
88	>	VHARM,
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 {
109	<	assert(index >=0 && index < ENDINDEX);
110	<	return data_[index];
111	<	}
107	>	Stats();
108	>	const RealType& operator [](int index) const {
109	>	assert(index >=0 && index < ENDINDEX);
110	>	return data_[index];
111	>	}
112
113	<	double& operator [](int index){
114	<	assert(index >=0 && index < ENDINDEX);
115	<	return data_[index];
116	<	}
113	>	RealType& operator [](int index){
114	>	assert(index >=0 && index < ENDINDEX);
115	>	return data_[index];
116	>	}
117
118	<	static std::string getTitle(int index) {
119	<	assert(index >=0 && index < ENDINDEX);
120	<	return title_[index];
121	<	}
118	>	static std::string getTitle(int index) {
119	>	assert(index >=0 && index < ENDINDEX);
120	>	return title_[index];
121	>	}
122
123	<	static std::string getUnits(int index) {
124	<	assert(index >=0 && index < ENDINDEX);
125	<	return units_[index];
126	<	}
123	>	static std::string getUnits(int index) {
124	>	assert(index >=0 && index < ENDINDEX);
125	>	return units_[index];
126	>	}
127
128	<	Mat3x3d getTau() {
129	<	return tau_;
130	<	}
128	>	Mat3x3d getTau() {
129	>	return tau_;
130	>	}
131
132	<	void setTau(const Mat3x3d& tau) {
133	<	tau_ = tau;
134	<	}
116	<
117	<	private:
118	<	static void init();
119	<	static bool isInit_;
120	<	double data_[ENDINDEX - BEGININDEX];
121	<	static std::string title_[ENDINDEX - BEGININDEX];
122	<	static std::string units_[ENDINDEX - BEGININDEX];
123	<	Mat3x3d tau_;
124	<	};
132	>	void setTau(const Mat3x3d& tau) {
133	>	tau_ = tau;
134	>	}
135
136	<	} //end namespace oopse
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	>	RealType data_[ENDINDEX - BEGININDEX];
143	>	static std::string title_[ENDINDEX - BEGININDEX];
144	>	static std::string units_[ENDINDEX - BEGININDEX];
145	>	Mat3x3d tau_;
146	>	};
147	>
148	>
149	>
150	>	} //end namespace OpenMD
151		#endif //BRAINS_STATS_HPP

Comparing:
trunk/src/brains/Stats.hpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 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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