ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/OpenMD/trunk/src/brains/Stats.hpp

Comparing trunk/src/brains/Stats.hpp (file contents):
Revision 541 by tim, Sun May 22 21:05:15 2005 UTC vs.
Revision 2046 by gezelter, Tue Dec 2 22:11:04 2014 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, 234107 (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
42	–	/**
43	–	* @file Stats.hpp
44	–	* @author tlin
45	–	* @date 11/04/2004
46	–	* @time 23:56am
47	–	* @version 1.0
48	–	*/
49	–
43		#ifndef BRAINS_STATS_HPP
44		#define BRAINS_STATS_HPP
45
46		#include <string>
47	+	#include <map>
48	+	#include <bitset>
49
50		#include "math/SquareMatrix3.hpp"
51	<	namespace oopse {
51	>	#include "utils/Accumulator.hpp"
52	>	#include "brains/SimInfo.hpp"
53
54	<	/**
55	<	* @class Stats Stats.hpp "brains/Stats.hpp"
56	<	*/
54	>	using namespace std;
55	>	namespace OpenMD {
56	>
57		class Stats{
58		public:
59		enum StatsIndex {
#	Line 69 | Line 65 | namespace oopse {
65		TEMPERATURE,
66		PRESSURE,
67		VOLUME,
68	+	HULLVOLUME,
69	+	GYRVOLUME,
70		CONSERVED_QUANTITY,
71		TRANSLATIONAL_KINETIC,
72		ROTATIONAL_KINETIC,
73		LONG_RANGE_POTENTIAL,
76	–	SHORT_RANGE_POTENTIAL,
74		VANDERWAALS_POTENTIAL,
75	<	ELECTROSTATIC_POTENTIAL,
75	>	ELECTROSTATIC_POTENTIAL,
76	>	METALLIC_POTENTIAL,
77	>	HYDROGENBONDING_POTENTIAL,
78	>	RECIPROCAL_POTENTIAL,
79	>	SHORT_RANGE_POTENTIAL,
80		BOND_POTENTIAL,
81		BEND_POTENTIAL,
82		DIHEDRAL_POTENTIAL,
83	<	IMPROPER_POTENTIAL,
84	<	VRAW,
85	<	VHARM,
86	<	PRESSURE_TENSOR_X,
87	<	PRESSURE_TENSOR_Y,
88	<	PRESSURE_TENSOR_Z,
83	>	INVERSION_POTENTIAL,
84	>	RAW_POTENTIAL,
85	>	RESTRAINT_POTENTIAL,
86	>	PRESSURE_TENSOR,
87	>	SYSTEM_DIPOLE,
88	>	SYSTEM_QUADRUPOLE,
89	>	TAGGED_PAIR_DISTANCE,
90	>	SHADOWH,
91	>	HELFANDMOMENT,
92	>	HEATFLUX,
93	>	ELECTRONIC_TEMPERATURE,
94	>	COM,
95	>	COM_VELOCITY,
96	>	ANGULAR_MOMENTUM,
97		ENDINDEX  //internal use
98		};
99
100	<	Stats();
101	<	const double& operator [](int index) const {
102	<	assert(index >=0 && index < ENDINDEX);
103	<	return data_[index];
104	<	}
100	>	struct StatsData {
101	>	string title;
102	>	string units;
103	>	string dataType;
104	>	BaseAccumulator* accumulator;
105	>	};
106	>
107	>	typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet;
108	>	typedef map<string, StatsIndex> StatsMapType;
109
110	<	double& operator [](int index){
111	<	assert(index >=0 && index < ENDINDEX);
112	<	return data_[index];
113	<	}
101	<
102	<	static std::string getTitle(int index) {
103	<	assert(index >=0 && index < ENDINDEX);
104	<	return title_[index];
105	<	}
110	>	Stats(SimInfo* info);
111	>	virtual ~Stats();
112	>	void parseStatFileFormat(const std::string& format);
113	>	void collectStats();
114
115	<	static std::string getUnits(int index) {
116	<	assert(index >=0 && index < ENDINDEX);
117	<	return units_[index];
110	<	}
115	>	StatsBitSet  getStatsMask();
116	>	StatsMapType getStatsMap();
117	>	void         setStatsMask(StatsBitSet mask);
118
119	<	Mat3x3d getTau() {
120	<	return tau_;
121	<	}
122	<
123	<	void setTau(const Mat3x3d& tau) {
124	<	tau_ = tau;
125	<	}
126	<
119	>	string    getTitle(int index);
120	>	string    getUnits(int index);
121	>	string    getDataType(int index);
122	>
123	>	int       getIntData(int index);
124	>	RealType  getRealData(int index);
125	>	Vector3d  getVectorData(int index);
126	>	Mat3x3d   getMatrixData(int index);
127	>
128		private:
129	<	static void init();
130	<	static bool isInit_;
131	<	double data_[ENDINDEX - BEGININDEX];
132	<	static std::string title_[ENDINDEX - BEGININDEX];
133	<	static std::string units_[ENDINDEX - BEGININDEX];
134	<	Mat3x3d tau_;
129	>	SimInfo* info_;
130	>	void init();
131	>	bool isInit_;
132	>	vector<StatsData> data_;
133	>	StatsBitSet statsMask_;
134	>	StatsMapType statsMap_;
135		};
136	<
129	<	} //end namespace oopse
136	>	} //end namespace OpenMD
137		#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.
Revision 2046 by gezelter, Tue Dec 2 22:11:04 2014 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines