| 55 |
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|
| 56 |
|
class ForceMatrixDecomposition : public ForceDecomposition { |
| 57 |
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public: |
| 58 |
< |
ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {}; |
| 58 |
> |
ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan); |
| 59 |
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|
| 60 |
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void distributeInitialData(); |
| 61 |
+ |
void zeroWorkArrays(); |
| 62 |
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void distributeData(); |
| 63 |
|
void collectIntermediateData(); |
| 64 |
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void distributeIntermediateData(); |
| 66 |
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|
| 67 |
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// neighbor list routines |
| 68 |
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vector<pair<int, int> > buildNeighborList(); |
| 69 |
+ |
// neighbor list routines based on Rapaport |
| 70 |
+ |
vector<vector<CutoffGroup *> > buildLayerBasedNeighborList(); |
| 71 |
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|
| 72 |
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// group bookkeeping |
| 73 |
< |
pair<int, int> getGroupTypes(int cg1, int cg2); |
| 73 |
> |
groupCutoffs getGroupCutoffs(int cg1, int cg2); |
| 74 |
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|
| 75 |
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// Group->atom bookkeeping |
| 76 |
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vector<int> getAtomsInGroupRow(int cg1); |
| 77 |
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vector<int> getAtomsInGroupColumn(int cg2); |
| 78 |
|
Vector3d getAtomToGroupVectorRow(int atom1, int cg1); |
| 79 |
|
Vector3d getAtomToGroupVectorColumn(int atom2, int cg2); |
| 80 |
< |
RealType getMfactRow(int atom1); |
| 81 |
< |
RealType getMfactColumn(int atom2); |
| 80 |
> |
RealType getMassFactorRow(int atom1); |
| 81 |
> |
RealType getMassFactorColumn(int atom2); |
| 82 |
|
|
| 83 |
|
// spatial data |
| 84 |
|
Vector3d getIntergroupVector(int cg1, int cg2); |
| 85 |
+ |
Vector3d getIntergroupVector(CutoffGroup *cg1, CutoffGroup *cg2); |
| 86 |
|
Vector3d getInteratomicVector(int atom1, int atom2); |
| 87 |
|
|
| 88 |
|
// atom bookkeeping |
| 89 |
< |
vector<int> getAtomList(); |
| 90 |
< |
vector<int> getSkipsForAtom(int atom1); |
| 89 |
> |
int getNAtomsInRow(); |
| 90 |
> |
int getTopologicalDistance(int atom1, int atom2); |
| 91 |
> |
vector<int> getExcludesForAtom(int atom1); |
| 92 |
|
bool skipAtomPair(int atom1, int atom2); |
| 93 |
+ |
bool excludeAtomPair(int atom1, int atom2); |
| 94 |
|
void addForceToAtomRow(int atom1, Vector3d fg); |
| 95 |
|
void addForceToAtomColumn(int atom2, Vector3d fg); |
| 96 |
|
|
| 97 |
|
// filling interaction blocks with pointers |
| 98 |
< |
InteractionData fillInteractionData(int atom1, int atom2); |
| 99 |
< |
InteractionData fillSkipData(int atom1, int atom2); |
| 98 |
> |
void fillInteractionData(InteractionData &idat, int atom1, int atom2); |
| 99 |
> |
void unpackInteractionData(InteractionData &idat, int atom1, int atom2); |
| 100 |
|
|
| 101 |
+ |
// memory reordering |
| 102 |
+ |
void reorderGroupCutoffs(vector<int> &order); |
| 103 |
+ |
void reorderPosition(vector<int> &order); |
| 104 |
+ |
void reorderGroupList(vector<int> &order); |
| 105 |
+ |
void reorderMemory(vector<vector<CutoffGroup *> > &H_c_l); |
| 106 |
+ |
|
| 107 |
|
private: |
| 108 |
+ |
void createGtypeCutoffMap(); |
| 109 |
+ |
|
| 110 |
|
int nLocal_; |
| 111 |
|
int nGroups_; |
| 112 |
+ |
vector<int> AtomLocalToGlobal; |
| 113 |
+ |
vector<int> cgLocalToGlobal; |
| 114 |
+ |
vector<RealType> groupCutoff; |
| 115 |
+ |
vector<int> groupToGtype; |
| 116 |
|
|
| 117 |
|
#ifdef IS_MPI |
| 118 |
|
DataStorage atomRowData; |
| 125 |
|
int nGroupsInRow_; |
| 126 |
|
int nGroupsInCol_; |
| 127 |
|
|
| 128 |
< |
Communicator<Row, int>* AtomCommIntRow; |
| 129 |
< |
Communicator<Row, RealType>* AtomCommRealRow; |
| 112 |
< |
Communicator<Row, Vector3d>* AtomCommVectorRow; |
| 113 |
< |
Communicator<Row, Mat3x3d>* AtomCommMatrixRow; |
| 128 |
> |
Communicator<Row> rowComm; |
| 129 |
> |
Communicator<Column> colComm; |
| 130 |
|
|
| 131 |
< |
Communicator<Column, int>* AtomCommIntColumn; |
| 132 |
< |
Communicator<Column, RealType>* AtomCommRealColumn; |
| 133 |
< |
Communicator<Column, Vector3d>* AtomCommVectorColumn; |
| 134 |
< |
Communicator<Column, Mat3x3d>* AtomCommMatrixColumn; |
| 131 |
> |
Plan<int>* AtomPlanIntRow; |
| 132 |
> |
Plan<RealType>* AtomPlanRealRow; |
| 133 |
> |
Plan<Vector3d>* AtomPlanVectorRow; |
| 134 |
> |
Plan<Mat3x3d>* AtomPlanMatrixRow; |
| 135 |
> |
Plan<potVec>* AtomPlanPotRow; |
| 136 |
|
|
| 137 |
< |
Communicator<Row, int>* cgCommIntRow; |
| 138 |
< |
Communicator<Row, Vector3d>* cgCommVectorRow; |
| 139 |
< |
Communicator<Column, int>* cgCommIntColumn; |
| 140 |
< |
Communicator<Column, Vector3d>* cgCommVectorColumn; |
| 137 |
> |
Plan<int>* AtomPlanIntColumn; |
| 138 |
> |
Plan<RealType>* AtomPlanRealColumn; |
| 139 |
> |
Plan<Vector3d>* AtomPlanVectorColumn; |
| 140 |
> |
Plan<Mat3x3d>* AtomPlanMatrixColumn; |
| 141 |
> |
Plan<potVec>* AtomPlanPotColumn; |
| 142 |
|
|
| 143 |
< |
vector<vector<RealType> > pot_row; |
| 144 |
< |
vector<vector<RealType> > pot_col; |
| 143 |
> |
Plan<int>* cgPlanIntRow; |
| 144 |
> |
Plan<Vector3d>* cgPlanVectorRow; |
| 145 |
> |
Plan<int>* cgPlanIntColumn; |
| 146 |
> |
Plan<Vector3d>* cgPlanVectorColumn; |
| 147 |
> |
|
| 148 |
> |
// work arrays for assembling potential energy |
| 149 |
> |
vector<potVec> pot_row; |
| 150 |
> |
vector<potVec> pot_col; |
| 151 |
> |
|
| 152 |
|
vector<int> identsRow; |
| 153 |
|
vector<int> identsCol; |
| 154 |
|
|
| 155 |
< |
vector<int> AtomLocalToGlobal; |
| 155 |
> |
vector<AtomType*> atypesRow; |
| 156 |
> |
vector<AtomType*> atypesCol; |
| 157 |
> |
|
| 158 |
|
vector<int> AtomRowToGlobal; |
| 159 |
|
vector<int> AtomColToGlobal; |
| 160 |
< |
vector<int> cgLocalToGlobal; |
| 160 |
> |
|
| 161 |
|
vector<int> cgRowToGlobal; |
| 162 |
|
vector<int> cgColToGlobal; |
| 163 |
|
|
| 164 |
+ |
vector<RealType> groupCutoffRow; |
| 165 |
+ |
vector<RealType> groupCutoffCol; |
| 166 |
+ |
vector<int> groupColToGtype; |
| 167 |
+ |
vector<int> groupRowToGtype; |
| 168 |
+ |
|
| 169 |
|
vector<vector<int> > cellListRow_; |
| 170 |
|
vector<vector<int> > cellListCol_; |
| 171 |
+ |
|
| 172 |
+ |
vector<vector<int> > groupListRow_; |
| 173 |
+ |
vector<vector<int> > groupListCol_; |
| 174 |
+ |
|
| 175 |
+ |
vector<RealType> massFactorsRow; |
| 176 |
+ |
vector<RealType> massFactorsCol; |
| 177 |
|
#endif |
| 140 |
– |
vector<RealType> pot_local; |
| 178 |
|
|
| 179 |
|
}; |
| 180 |
|
|
