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Comparing trunk/src/brains/Stats.hpp (file contents):
Revision 1402 by chuckv, Fri Jan 8 17:15:27 2010 UTC vs.
Revision 2046 by gezelter, Tue Dec 2 22:11:04 2014 UTC

#	Line 35 | Line 35
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).
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	+	#include "utils/Accumulator.hpp"
52	+	#include "brains/SimInfo.hpp"
53	+
54	+	using namespace std;
55		namespace OpenMD {
56
59	–	/**
60	–	* @class Stats Stats.hpp "brains/Stats.hpp"
61	–	*/
57		class Stats{
58		public:
59		enum StatsIndex {
#	Line 76 | Line 71 | namespace OpenMD {
71		TRANSLATIONAL_KINETIC,
72		ROTATIONAL_KINETIC,
73		LONG_RANGE_POTENTIAL,
79	–	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		INVERSION_POTENTIAL,
84	<	VRAW,
85	<	VHARM,
86	<	PRESSURE_TENSOR_XX,
87	<	PRESSURE_TENSOR_XY,
88	<	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,
84	>	RAW_POTENTIAL,
85	>	RESTRAINT_POTENTIAL,
86	>	PRESSURE_TENSOR,
87	>	SYSTEM_DIPOLE,
88	>	SYSTEM_QUADRUPOLE,
89		TAGGED_PAIR_DISTANCE,
101	–	RNEMD_EXCHANGE_TOTAL,
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 RealType& 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	<	RealType& operator [](int index){
111	<	assert(index >=0 && index < ENDINDEX);
112	<	return data_[index];
113	<	}
116	<
117	<	static std::string getTitle(int index) {
118	<	assert(index >=0 && index < ENDINDEX);
119	<	return title_[index];
120	<	}
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];
125	<	}
115	>	StatsBitSet  getStatsMask();
116	>	StatsMapType getStatsMap();
117	>	void         setStatsMask(StatsBitSet mask);
118
119	<	Mat3x3d getTau() {
120	<	return tau_;
121	<	}
130	<
131	<	void setTau(const Mat3x3d& tau) {
132	<	tau_ = tau;
133	<	}
119	>	string    getTitle(int index);
120	>	string    getUnits(int index);
121	>	string    getDataType(int index);
122
123	<	typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
124	<	static  StatsMapType statsMap;
125	<
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	<	RealType 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		};
146	–
147	–
148	–
136		} //end namespace OpenMD
137		#endif //BRAINS_STATS_HPP

Comparing trunk/src/brains/Stats.hpp (property svn:keywords):
Revision 1402 by chuckv, Fri Jan 8 17:15:27 2010 UTC vs.
Revision 2046 by gezelter, Tue Dec 2 22:11:04 2014 UTC

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