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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 1465 by chuckv, Fri Jul 9 23:08:25 2010 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]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42	<	/**
43	<	* @file Stats.hpp
44	<	* @author tlin
45	<	* @date 11/04/2004
46	<	* @time 23:56am
47	<	* @version 1.0
48	<	*/
42	>	/**
43	>	* @file Stats.hpp
44	>	* @author tlin
45	>	* @date 11/04/2004
46	>	* @time 23:56am
47	>	* @version 1.0
48	>	*/
49
50		#ifndef BRAINS_STATS_HPP
51		#define BRAINS_STATS_HPP
52
53		#include <string>
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"
61	<	*/
62	<	class Stats{
63	<	public:
64	<	enum StatsIndex {
65	<	BEGININDEX = 0,  //internal use
66	<	TIME = BEGININDEX,
67	<	TOTAL_ENERGY,
68	<	POTENTIAL_ENERGY,
69	<	KINETIC_ENERGY,
70	<	TEMPERATURE,
71	<	PRESSURE,
72	<	VOLUME,
73	<	CONSERVED_QUANTITY,
74	<	TRANSLATIONAL_KINETIC,
75	<	ROTATIONAL_KINETIC,
76	<	LONG_RANGE_POTENTIAL,
77	<	SHORT_RANGE_POTENTIAL,
78	<	VANDERWAALS_POTENTIAL,
79	<	ELECTROSTATIC_POTENTIAL,
80	<	BOND_POTENTIAL,
81	<	BEND_POTENTIAL,
82	<	DIHEDRAL_POTENTIAL,
83	<	IMPROPER_POTENTIAL,
84	<	VRAW,
85	<	VHARM,
86	<	ENDINDEX  //internal use
87	<	};
59	>	/**
60	>	* @class Stats Stats.hpp "brains/Stats.hpp"
61	>	*/
62	>	class Stats{
63	>	public:
64	>	enum StatsIndex {
65	>	BEGININDEX = 0,  //internal use
66	>	TIME = BEGININDEX,
67	>	TOTAL_ENERGY,
68	>	POTENTIAL_ENERGY,
69	>	KINETIC_ENERGY,
70	>	TEMPERATURE,
71	>	PRESSURE,
72	>	VOLUME,
73	>	HULLVOLUME,
74	>	GYRVOLUME,
75	>	CONSERVED_QUANTITY,
76	>	TRANSLATIONAL_KINETIC,
77	>	ROTATIONAL_KINETIC,
78	>	LONG_RANGE_POTENTIAL,
79	>	SHORT_RANGE_POTENTIAL,
80	>	VANDERWAALS_POTENTIAL,
81	>	ELECTROSTATIC_POTENTIAL,
82	>	BOND_POTENTIAL,
83	>	BEND_POTENTIAL,
84	>	DIHEDRAL_POTENTIAL,
85	>	INVERSION_POTENTIAL,
86	>	VRAW,
87	>	VHARM,
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 {
108	<	assert(index >=0 && index < ENDINDEX);
109	<	return data_[index];
110	<	}
106	>	Stats();
107	>	const RealType& operator [](int index) const {
108	>	assert(index >=0 && index < ENDINDEX);
109	>	return data_[index];
110	>	}
111
112	<	double& operator [](int index){
113	<	assert(index >=0 && index < ENDINDEX);
114	<	return data_[index];
115	<	}
112	>	RealType& operator [](int index){
113	>	assert(index >=0 && index < ENDINDEX);
114	>	return data_[index];
115	>	}
116
117	<	static std::string getTitle(int index) {
118	<	assert(index >=0 && index < ENDINDEX);
119	<	return title_[index];
120	<	}
117	>	static std::string getTitle(int index) {
118	>	assert(index >=0 && index < ENDINDEX);
119	>	return title_[index];
120	>	}
121
122	<	static std::string getUnits(int index) {
123	<	assert(index >=0 && index < ENDINDEX);
124	<	return units_[index];
125	<	}
122	>	static std::string getUnits(int index) {
123	>	assert(index >=0 && index < ENDINDEX);
124	>	return units_[index];
125	>	}
126
127	<	Mat3x3d getTau() {
128	<	return tau_;
129	<	}
127	>	Mat3x3d getTau() {
128	>	return tau_;
129	>	}
130
131	<	void setTau(const Mat3x3d& tau) {
132	<	tau_ = tau;
133	<	}
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	<	};
131	>	void setTau(const Mat3x3d& tau) {
132	>	tau_ = tau;
133	>	}
134
135	<	} //end namespace oopse
135	>	typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
136	>	static  StatsMapType statsMap;
137	>
138	>	private:
139	>	static void init();
140	>	static bool isInit_;
141	>	RealType data_[ENDINDEX - BEGININDEX];
142	>	static std::string title_[ENDINDEX - BEGININDEX];
143	>	static std::string units_[ENDINDEX - BEGININDEX];
144	>	Mat3x3d tau_;
145	>	};
146	>
147	>
148	>
149	>	} //end namespace OpenMD
150		#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 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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