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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 1567 by gezelter, Tue May 24 21:24:45 2011 UTC vs.
Revision 1569 by gezelter, Thu May 26 13:55:04 2011 UTC

# Line 55 | Line 55 | namespace OpenMD {
55    
56    class ForceMatrixDecomposition : public ForceDecomposition {
57    public:
58 <    ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {sman_ = info_->getSnapshotManager();}
58 >    ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {};
59 >
60      void distributeInitialData();
61      void distributeData();
62      void collectIntermediateData();
# Line 63 | Line 64 | namespace OpenMD {
64      void collectData();
65  
66      // neighbor list routines
66 –    bool checkNeighborList();
67      vector<pair<int, int> >  buildNeighborList();
68  
69      // group bookkeeping
# Line 74 | Line 74 | namespace OpenMD {
74      vector<int> getAtomsInGroupColumn(int cg2);
75      Vector3d getAtomToGroupVectorRow(int atom1, int cg1);
76      Vector3d getAtomToGroupVectorColumn(int atom2, int cg2);
77 <    RealType getMfactRow(int atom1);
78 <    RealType getMfactColumn(int atom2);
77 >    RealType getMassFactorRow(int atom1);
78 >    RealType getMassFactorColumn(int atom2);
79  
80      // spatial data
81      Vector3d getIntergroupVector(int cg1, int cg2);
# Line 91 | Line 91 | namespace OpenMD {
91      // filling interaction blocks with pointers
92      InteractionData fillInteractionData(int atom1, int atom2);
93      InteractionData fillSkipData(int atom1, int atom2);
94 –    SelfData fillSelfData(int atom1);
94  
95    private:
97 –    SnapshotManager* sman_;    
98 –    Snapshot* snap_;
99 –    int storageLayout_;
100 –    vector<Vector3i> Cells;
101 –
96      int nLocal_;
97      int nGroups_;
98 +    vector<int> AtomLocalToGlobal;
99 +    vector<int> cgLocalToGlobal;
100 +    vector<RealType> pot_local;
101 +    vector<RealType> massFactorsLocal;
102  
103   #ifdef IS_MPI    
104      DataStorage atomRowData;
# Line 130 | Line 128 | namespace OpenMD {
128  
129      vector<vector<RealType> > pot_row;
130      vector<vector<RealType> > pot_col;
131 +
132      vector<int> identsRow;
133      vector<int> identsCol;
134  
136 –    vector<int> AtomLocalToGlobal;
135      vector<int> AtomRowToGlobal;
136      vector<int> AtomColToGlobal;
137 <    vector<int> cgLocalToGlobal;
137 >
138      vector<int> cgRowToGlobal;
139      vector<int> cgColToGlobal;
140  
141 <    vector<vector<int> > CellListRow;
142 <    vector<vector<int> > CellListCol;
143 < #else
144 <    vector<vector<int> > CellList;
141 >    vector<vector<int> > cellListRow_;
142 >    vector<vector<int> > cellListCol_;
143 >
144 >    vector<vector<int> > groupListRow_;
145 >    vector<vector<int> > groupListCol_;
146 >
147 >    vector<RealType> massFactorsRow;
148 >    vector<RealType> massFactorsCol;
149 >
150   #endif
148 –    vector<RealType> pot_local;
151  
152    };
153  

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