| 55 |
|
|
| 56 |
|
class ForceMatrixDecomposition : public ForceDecomposition { |
| 57 |
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public: |
| 58 |
< |
ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {sman_ = info_->getSnapshotManager();} |
| 58 |
> |
ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {}; |
| 59 |
> |
|
| 60 |
|
void distributeInitialData(); |
| 61 |
+ |
void zeroWorkArrays(); |
| 62 |
|
void distributeData(); |
| 63 |
|
void collectIntermediateData(); |
| 64 |
|
void distributeIntermediateData(); |
| 65 |
|
void collectData(); |
| 66 |
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|
| 67 |
|
// neighbor list routines |
| 66 |
– |
bool checkNeighborList(); |
| 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); |
| 75 |
|
vector<int> getAtomsInGroupColumn(int cg2); |
| 76 |
|
Vector3d getAtomToGroupVectorRow(int atom1, int cg1); |
| 77 |
|
Vector3d getAtomToGroupVectorColumn(int atom2, int cg2); |
| 78 |
< |
RealType getMfactRow(int atom1); |
| 79 |
< |
RealType getMfactColumn(int atom2); |
| 78 |
> |
RealType getMassFactorRow(int atom1); |
| 79 |
> |
RealType getMassFactorColumn(int atom2); |
| 80 |
|
|
| 81 |
|
// spatial data |
| 82 |
|
Vector3d getIntergroupVector(int cg1, int cg2); |
| 83 |
|
Vector3d getInteratomicVector(int atom1, int atom2); |
| 84 |
|
|
| 85 |
|
// atom bookkeeping |
| 86 |
< |
vector<int> getAtomList(); |
| 87 |
< |
vector<int> getSkipsForAtom(int atom1); |
| 86 |
> |
int getNAtomsInRow(); |
| 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 |
< |
InteractionData fillSkipData(int atom1, int atom2); |
| 96 |
< |
SelfData fillSelfData(int atom1); |
| 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 |
|
|
| 98 |
|
private: |
| 99 |
< |
SnapshotManager* sman_; |
| 98 |
< |
Snapshot* snap_; |
| 99 |
< |
int storageLayout_; |
| 100 |
< |
vector<Vector3i> Cells; |
| 99 |
> |
void createGtypeCutoffMap(); |
| 100 |
|
|
| 101 |
|
int nLocal_; |
| 102 |
|
int nGroups_; |
| 103 |
+ |
vector<int> identsLocal; |
| 104 |
+ |
vector<int> AtomLocalToGlobal; |
| 105 |
+ |
vector<int> cgLocalToGlobal; |
| 106 |
+ |
vector<RealType> groupCutoff; |
| 107 |
+ |
vector<int> groupToGtype; |
| 108 |
|
|
| 109 |
|
#ifdef IS_MPI |
| 110 |
|
DataStorage atomRowData; |
| 121 |
|
Communicator<Row, RealType>* AtomCommRealRow; |
| 122 |
|
Communicator<Row, Vector3d>* AtomCommVectorRow; |
| 123 |
|
Communicator<Row, Mat3x3d>* AtomCommMatrixRow; |
| 124 |
+ |
Communicator<Row, potVec>* AtomCommPotRow; |
| 125 |
|
|
| 126 |
|
Communicator<Column, int>* AtomCommIntColumn; |
| 127 |
|
Communicator<Column, RealType>* AtomCommRealColumn; |
| 128 |
|
Communicator<Column, Vector3d>* AtomCommVectorColumn; |
| 129 |
< |
Communicator<Column, Mat3x3d>* AtomCommMatrixColumn; |
| 129 |
> |
Communicator<Column, Mat3x3d>* AtomCommMatrixColumn; |
| 130 |
> |
Communicator<Column, potVec>* AtomCommPotColumn; |
| 131 |
|
|
| 132 |
|
Communicator<Row, int>* cgCommIntRow; |
| 133 |
|
Communicator<Row, Vector3d>* cgCommVectorRow; |
| 134 |
|
Communicator<Column, int>* cgCommIntColumn; |
| 135 |
|
Communicator<Column, Vector3d>* cgCommVectorColumn; |
| 136 |
|
|
| 137 |
< |
vector<vector<RealType> > pot_row; |
| 138 |
< |
vector<vector<RealType> > pot_col; |
| 137 |
> |
// work arrays for assembling potential energy |
| 138 |
> |
vector<potVec> pot_row; |
| 139 |
> |
vector<potVec> pot_col; |
| 140 |
> |
potVec pot_local; |
| 141 |
> |
|
| 142 |
|
vector<int> identsRow; |
| 143 |
|
vector<int> identsCol; |
| 144 |
|
|
| 145 |
< |
vector<int> AtomLocalToGlobal; |
| 145 |
> |
vector<AtomType*> atypesRow; |
| 146 |
> |
vector<AtomType*> atypesCol; |
| 147 |
> |
|
| 148 |
|
vector<int> AtomRowToGlobal; |
| 149 |
|
vector<int> AtomColToGlobal; |
| 150 |
< |
vector<int> cgLocalToGlobal; |
| 150 |
> |
|
| 151 |
|
vector<int> cgRowToGlobal; |
| 152 |
|
vector<int> cgColToGlobal; |
| 153 |
|
|
| 154 |
< |
vector<vector<int> > CellListRow; |
| 155 |
< |
vector<vector<int> > CellListCol; |
| 156 |
< |
#else |
| 157 |
< |
vector<vector<int> > CellList; |
| 154 |
> |
vector<RealType> groupCutoffRow; |
| 155 |
> |
vector<RealType> groupCutoffCol; |
| 156 |
> |
vector<int> groupColToGtype; |
| 157 |
> |
vector<int> groupRowToGtype; |
| 158 |
> |
|
| 159 |
> |
vector<vector<int> > cellListRow_; |
| 160 |
> |
vector<vector<int> > cellListCol_; |
| 161 |
> |
|
| 162 |
> |
vector<vector<int> > groupListRow_; |
| 163 |
> |
vector<vector<int> > groupListCol_; |
| 164 |
> |
|
| 165 |
> |
vector<RealType> massFactorsRow; |
| 166 |
> |
vector<RealType> massFactorsCol; |
| 167 |
|
#endif |
| 148 |
– |
vector<RealType> pot_local; |
| 168 |
|
|
| 169 |
|
}; |
| 170 |
|
|
