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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.hpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1756 by gezelter, Mon Jun 18 18:23:20 2012 UTC

# 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 70 | Line 71 | namespace OpenMD {
71  
72      // group bookkeeping
73      groupCutoffs getGroupCutoffs(int cg1, int cg2);
74 +    Vector3d getGroupVelocityColumn(int cg2);
75  
76      // Group->atom bookkeeping
77      vector<int> getAtomsInGroupRow(int cg1);
# Line 87 | 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);
96 +    Vector3d getAtomVelocityColumn(int atom2);
97  
98      // filling interaction blocks with pointers
99      void fillInteractionData(InteractionData &idat, int atom1, int atom2);
# Line 107 | Line 110 | namespace OpenMD {
110      vector<int> groupToGtype;
111  
112   #ifdef IS_MPI    
113 <    DataStorage atomRowData;
111 <    DataStorage atomColData;
113 >    DataStorage atomRowData;    DataStorage atomColData;
114      DataStorage cgRowData;
115      DataStorage cgColData;
116  

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