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

Comparing branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents):
Revision 1612 by gezelter, Fri Aug 12 19:59:56 2011 UTC vs.
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC

#	Line 36 \| Line 36
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).
39	>	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	>	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		#ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP
#	Line 69 \| Line 70 \| namespace OpenMD {
70
71		// group bookkeeping
72		groupCutoffs getGroupCutoffs(int cg1, int cg2);
73	+	Vector3d getGroupVelocityColumn(int cg2);
74
75		// Group->atom bookkeeping
76		vector<int> getAtomsInGroupRow(int cg1);
#	Line 90 \| Line 92 \| namespace OpenMD {
92		bool excludeAtomPair(int atom1, int atom2);
93		void addForceToAtomRow(int atom1, Vector3d fg);
94		void addForceToAtomColumn(int atom2, Vector3d fg);
95	+	Vector3d getAtomVelocityColumn(int atom2);
96
97		// filling interaction blocks with pointers
98		void fillInteractionData(InteractionData &idat, int atom1, int atom2);
#	Line 106 \| Line 109 \| namespace OpenMD {
109		vector<int> groupToGtype;
110
111		#ifdef IS_MPI
112	<	DataStorage atomRowData;
110	<	DataStorage atomColData;
112	>	DataStorage atomRowData; DataStorage atomColData;
113		DataStorage cgRowData;
114		DataStorage cgColData;
115

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