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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 1576 by gezelter, Wed Jun 8 16:05:07 2011 UTC vs.
Revision 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC

# Line 55 | Line 55 | namespace OpenMD {
55    
56    class ForceMatrixDecomposition : public ForceDecomposition {
57    public:
58 <    ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {};
58 >    ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {};
59  
60      void distributeInitialData();
61      void zeroWorkArrays();
# Line 84 | Line 84 | namespace OpenMD {
84        
85      // atom bookkeeping
86      int getNAtomsInRow();
87 <    vector<int> getSkipsForRowAtom(int atom1);
88 <    int getTopoDistance(int atom1, int atom2);
87 >    int getTopologicalDistance(int atom1, int atom2);
88 >    vector<int> getSkipsForAtom(int atom1);
89      bool skipAtomPair(int atom1, int atom2);
90      void addForceToAtomRow(int atom1, Vector3d fg);
91      void addForceToAtomColumn(int atom2, Vector3d fg);
92  
93      // filling interaction blocks with pointers
94 <    InteractionData fillInteractionData(int atom1, int atom2);
94 >    void fillInteractionData(InteractionData idat, int atom1, int atom2);
95      void unpackInteractionData(InteractionData idat, int atom1, int atom2);
96 <    InteractionData fillSkipData(int atom1, int atom2);
96 >    void fillSkipData(InteractionData idat, int atom1, int atom2);
97  
98    private:
99      void createGtypeCutoffMap();
# Line 103 | Line 103 | namespace OpenMD {
103      vector<int> identsLocal;
104      vector<int> AtomLocalToGlobal;
105      vector<int> cgLocalToGlobal;
106 –    vector<RealType> massFactorsLocal;
107 –    vector<vector<int> > skipsForLocalAtom;
108 –    vector<vector<int> > toposForLocalAtom;
109 –    vector<vector<int> > topoDistLocal;
106      vector<RealType> groupCutoff;
107      vector<int> groupToGtype;
108  
# Line 168 | Line 164 | namespace OpenMD {
164  
165      vector<RealType> massFactorsRow;
166      vector<RealType> massFactorsCol;
171 –
172 –    vector<vector<int> > skipsForRowAtom;
173 –    vector<vector<int> > toposForRowAtom;
174 –    vector<vector<int> > topoDistRow;
167   #endif
168  
169    };

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