# | Line 55 | Line 55 | namespace OpenMD { | |
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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 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 | ||
# | Line 140 | Line 134 | namespace OpenMD { | |
134 | vector<int> cgRowToGlobal; | |
135 | vector<int> cgColToGlobal; | |
136 | ||
137 | < | vector<vector<int> > CellListRow; |
138 | < | vector<vector<int> > CellListCol; |
145 | < | #else |
146 | < | vector<vector<int> > CellList; |
137 | > | vector<vector<int> > cellListRow_; |
138 | > | vector<vector<int> > cellListCol_; |
139 | #endif | |
140 | vector<RealType> pot_local; | |
141 |
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