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

Comparing:
branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents), Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
trunk/src/parallel/ForceMatrixDecomposition.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 63 \| Line 63 \| namespace OpenMD {
63		void distributeData();
64		void collectIntermediateData();
65		void distributeIntermediateData();
66	+	void collectSelfData();
67		void collectData();
68
69		// neighbor list routines
#	Line 88 \| Line 89 \| namespace OpenMD {
89		int getNAtomsInRow();
90		int getTopologicalDistance(int atom1, int atom2);
91		vector<int> getExcludesForAtom(int atom1);
92	<	bool skipAtomPair(int atom1, int atom2);
92	>	bool skipAtomPair(int atom1, int atom2, int cg1, int cg2);
93		bool excludeAtomPair(int atom1, int atom2);
94		void addForceToAtomRow(int atom1, Vector3d fg);
95		void addForceToAtomColumn(int atom2, Vector3d fg);
#	Line 142 \| Line 143 \| namespace OpenMD {
143		vector<potVec> pot_row;
144		vector<potVec> pot_col;
145
146	+	vector<potVec> expot_row;
147	+	vector<potVec> expot_col;
148	+
149		vector<int> identsRow;
150		vector<int> identsCol;
151

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