| 55 |
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| 56 |
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class ForceMatrixDecomposition : public ForceDecomposition { |
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public: |
| 58 |
< |
ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {sman_ = info_->getSnapshotManager();} |
| 58 |
> |
ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {}; |
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> |
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| 60 |
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void distributeInitialData(); |
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void distributeData(); |
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void collectIntermediateData(); |
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void collectData(); |
| 65 |
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| 66 |
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// neighbor list routines |
| 66 |
– |
bool checkNeighborList(); |
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vector<pair<int, int> > buildNeighborList(); |
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| 69 |
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// group bookkeeping |
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// filling interaction blocks with pointers |
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InteractionData fillInteractionData(int atom1, int atom2); |
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InteractionData fillSkipData(int atom1, int atom2); |
| 94 |
– |
SelfData fillSelfData(int atom1); |
| 94 |
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| 95 |
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private: |
| 97 |
– |
SnapshotManager* sman_; |
| 98 |
– |
Snapshot* snap_; |
| 99 |
– |
int storageLayout_; |
| 100 |
– |
vector<Vector3i> Cells; |
| 101 |
– |
|
| 96 |
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int nLocal_; |
| 97 |
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int nGroups_; |
| 98 |
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| 134 |
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vector<int> cgRowToGlobal; |
| 135 |
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vector<int> cgColToGlobal; |
| 136 |
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| 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_; |
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#endif |
| 140 |
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vector<RealType> pot_local; |
| 141 |
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