[ViewVC] Diff of: OpenMD/trunk/src/parallel/ForceDecomposition.hpp

Comparing:
branches/development/src/parallel/ForceDecomposition.hpp (file contents), Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC vs.
trunk/src/parallel/ForceDecomposition.hpp (file contents), Revision 1879 by gezelter, Sun Jun 16 15:15:42 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 109 \| Line 109 \| namespace OpenMD {
109		virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
110		virtual potVec* getPairwisePotential() { return &pairwisePot; }
111		virtual potVec* getExcludedPotential() { return &excludedPot; }
112	+	virtual potVec* getExcludedSelfPotential() { return &excludedSelfPot; }
113
114		// neighbor list routines
115		virtual bool checkNeighborList();
#	Line 163 \| Line 164 \| namespace OpenMD {
164
165		int storageLayout_;
166		bool needVelocities_;
167	+	bool usePeriodicBoundaryConditions_;
168		RealType skinThickness_; /*< Verlet neighbor list skin thickness /
169		RealType largestRcut_;
170
#	Line 170 \| Line 172 \| namespace OpenMD {
172		potVec pairwisePot;
173		potVec embeddingPot;
174		potVec excludedPot;
175	+	potVec excludedSelfPot;
176
177		/**
178		* The topological distance between two atomic sites is handled

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