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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 1575 by gezelter, Fri Jun 3 21:39:49 2011 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 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 68 | Line 68 | namespace OpenMD {
68      vector<pair<int, int> >  buildNeighborList();
69  
70      // group bookkeeping
71 <    pair<int, int> getGroupTypes(int cg1, int cg2);
71 >    groupCutoffs getGroupCutoffs(int cg1, int cg2);
72  
73      // Group->atom bookkeeping
74      vector<int> getAtomsInGroupRow(int cg1);
# 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);
95 <    void unpackInteractionData(InteractionData idat, int atom1, int atom2);
96 <    InteractionData fillSkipData(int atom1, int atom2);
94 >    void fillInteractionData(InteractionData &idat, int atom1, int atom2);
95 >    void unpackInteractionData(InteractionData &idat, int atom1, int atom2);
96 >    void fillSkipData(InteractionData &idat, int atom1, int atom2);
97 >    void unpackSkipData(InteractionData &idat, int atom1, int atom2);
98  
99    private:
100 +    void createGtypeCutoffMap();
101 +
102      int nLocal_;
103      int nGroups_;
101 –    vector<int> identsLocal;
104      vector<int> AtomLocalToGlobal;
105      vector<int> cgLocalToGlobal;
106 <    vector<RealType> massFactorsLocal;
107 <    vector<vector<int> > skipsForLocalAtom;
106 <    vector<vector<int> > toposForLocalAtom;
107 <    vector<vector<int> > topoDistLocal;
106 >    vector<RealType> groupCutoff;
107 >    vector<int> groupToGtype;
108  
109   #ifdef IS_MPI    
110      DataStorage atomRowData;
# Line 137 | Line 137 | namespace OpenMD {
137      // work arrays for assembling potential energy
138      vector<potVec> pot_row;
139      vector<potVec> pot_col;
140 –    potVec pot_local;
140  
141      vector<int> identsRow;
142      vector<int> identsCol;
# Line 151 | Line 150 | namespace OpenMD {
150      vector<int> cgRowToGlobal;
151      vector<int> cgColToGlobal;
152  
153 +    vector<RealType> groupCutoffRow;
154 +    vector<RealType> groupCutoffCol;
155 +    vector<int> groupColToGtype;
156 +    vector<int> groupRowToGtype;
157 +
158      vector<vector<int> > cellListRow_;
159      vector<vector<int> > cellListCol_;
160  
# Line 159 | Line 163 | namespace OpenMD {
163  
164      vector<RealType> massFactorsRow;
165      vector<RealType> massFactorsCol;
162 –
163 –    vector<vector<int> > skipsForRowAtom;
164 –    vector<vector<int> > toposForRowAtom;
165 –    vector<vector<int> > topoDistRow;
166   #endif
167  
168    };

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