[ViewVC] Diff of: OpenMD/branches/development/src/brains/Snapshot.hpp

Comparing branches/development/src/brains/Snapshot.hpp (file contents):
Revision 1764 by gezelter, Tue Jul 3 18:32:27 2012 UTC vs.
Revision 1850 by gezelter, Wed Feb 20 15:39:39 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 78 \| Line 78 \| namespace OpenMD{
78		potVec excludedPotentials; /*< breakdown of excluded potentials by family /
79		RealType restraintPotential; /*< potential energy of restraints /
80		RealType rawPotential; /*< unrestrained potential energy (when restraints are applied) /
81	+	RealType xyArea; /*< XY area of this frame /
82		RealType volume; /*< total volume of this frame /
83		RealType pressure; /*< pressure of this frame /
84		RealType temperature; /*< temperature of this frame /
#	Line 136 \| Line 137 \| namespace OpenMD{
137		Mat3x3d getInvHmat();
138
139		RealType getVolume();
140	+	RealType getXYarea();
141		void setVolume(const RealType vol);
142
143		/** Wrapping the vector according to periodic boundary condition*/
#	Line 246 \| Line 248 \| namespace OpenMD{
248		bool hasKineticEnergy;
249		bool hasShortRangePotential;
250		bool hasLongRangePotential;
251	<	bool hasPotentialEnergy;
251	>	bool hasPotentialEnergy;
252	>	bool hasXYarea;
253		bool hasVolume;
254		bool hasPressure;
255		bool hasTemperature;

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