[ViewVC] Diff of: OpenMD/trunk/src/brains/Stats.hpp

Comparing trunk/src/brains/Stats.hpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 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).
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		*/
#	Line 80 \| Line 80 \| namespace OpenMD {
80		ROTATIONAL_KINETIC,
81		LONG_RANGE_POTENTIAL,
82		VANDERWAALS_POTENTIAL,
83	<	ELECTROSTATIC_POTENTIAL,
83	>	ELECTROSTATIC_POTENTIAL,
84		METALLIC_POTENTIAL,
85		HYDROGENBONDING_POTENTIAL,
86	+	RECIPROCAL_POTENTIAL,
87		SHORT_RANGE_POTENTIAL,
88		BOND_POTENTIAL,
89		BEND_POTENTIAL,
#	Line 97 \| Line 98 \| namespace OpenMD {
98		HELFANDMOMENT,
99		HEATFLUX,
100		ELECTRONIC_TEMPERATURE,
101	+	COM,
102	+	COM_VELOCITY,
103	+	ANGULAR_MOMENTUM,
104		ENDINDEX //internal use
105		};
106
#	Line 104 \| Line 108 \| namespace OpenMD {
108		string title;
109		string units;
110		string dataType;
111	<	Accumulator* accumulator;
111	>	BaseAccumulator* accumulator;
112		};
113
114		typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet;
115		typedef map<string, StatsIndex> StatsMapType;
116
117		Stats(SimInfo* info);
118	+	virtual ~Stats();
119		void parseStatFileFormat(const std::string& format);
120		void collectStats();
121

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