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#ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
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#define PARALLEL_FORCEMATRIXDECOMPOSITION_HPP |
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#include "Parallel/ForceDecomposition.hpp" |
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#include "parallel/ForceDecomposition.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "brains/Snapshot.hpp" |
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#ifdef IS_MPI |
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#include "Parallel/Communicator.hpp" |
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#include "parallel/Communicator.hpp" |
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#endif |
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using namespace std; |
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class ForceMatrixDecomposition : public ForceDecomposition { |
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public: |
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ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {sman_ = info_->getSnapshotManager();} |
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ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan); |
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void distributeInitialData(); |
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void zeroWorkArrays(); |
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void distributeData(); |
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void collectIntermediateData(); |
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void distributeIntermediateData(); |
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void collectData(); |
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// neighbor list routines |
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bool checkNeighborList(); |
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vector<pair<int, int> > buildNeighborList(); |
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// group bookkeeping |
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pair<int, int> getGroupTypes(int cg1, int cg2); |
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groupCutoffs getGroupCutoffs(int cg1, int cg2); |
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// Group->atom bookkeeping |
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vector<int> getAtomsInGroupRow(int cg1); |
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vector<int> getAtomsInGroupColumn(int cg2); |
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Vector3d getAtomToGroupVectorRow(int atom1, int cg1); |
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Vector3d getAtomToGroupVectorColumn(int atom2, int cg2); |
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RealType getMfactRow(int atom1); |
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RealType getMfactColumn(int atom2); |
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RealType getMassFactorRow(int atom1); |
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RealType getMassFactorColumn(int atom2); |
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// spatial data |
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Vector3d getIntergroupVector(int cg1, int cg2); |
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Vector3d getInteratomicVector(int atom1, int atom2); |
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// atom bookkeeping |
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vector<int> getAtomList(); |
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vector<int> getSkipsForAtom(int atom1); |
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int getNAtomsInRow(); |
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int getTopologicalDistance(int atom1, int atom2); |
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vector<int> getExcludesForAtom(int atom1); |
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bool skipAtomPair(int atom1, int atom2); |
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bool excludeAtomPair(int atom1, int atom2); |
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void addForceToAtomRow(int atom1, Vector3d fg); |
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void addForceToAtomColumn(int atom2, Vector3d fg); |
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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); |
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SelfData fillSelfData(int atom1); |
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void fillInteractionData(InteractionData &idat, int atom1, int atom2); |
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void unpackInteractionData(InteractionData &idat, int atom1, int atom2); |
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private: |
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SnapshotManager* sman_; |
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Snapshot* snap_; |
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int storageLayout_; |
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#ifdef IS_MPI |
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void createGtypeCutoffMap(); |
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int nLocal_; |
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int nGroups_; |
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vector<int> AtomLocalToGlobal; |
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vector<int> cgLocalToGlobal; |
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vector<RealType> groupCutoff; |
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vector<int> groupToGtype; |
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#ifdef IS_MPI |
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DataStorage atomRowData; |
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DataStorage atomColData; |
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DataStorage cgRowData; |
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DataStorage cgColData; |
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Communicator<Row, int>* AtomCommIntRow; |
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Communicator<Row, RealType>* AtomCommRealRow; |
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Communicator<Row, Vector3d>* AtomCommVectorRow; |
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Communicator<Row, Mat3x3d>* AtomCommMatrixRow; |
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int nAtomsInRow_; |
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int nAtomsInCol_; |
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int nGroupsInRow_; |
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int nGroupsInCol_; |
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Communicator<Column, int>* AtomCommIntColumn; |
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Communicator<Column, RealType>* AtomCommRealColumn; |
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Communicator<Column, Vector3d>* AtomCommVectorColumn; |
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Communicator<Column, Mat3x3d>* AtomCommMatrixColumn; |
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Communicator<Row> rowComm; |
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Communicator<Column> colComm; |
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Communicator<Row, int>* cgCommIntRow; |
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Communicator<Row, Vector3d>* cgCommVectorRow; |
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Communicator<Column, int>* cgCommIntColumn; |
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Communicator<Column, Vector3d>* cgCommVectorColumn; |
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Plan<int>* AtomPlanIntRow; |
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Plan<RealType>* AtomPlanRealRow; |
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Plan<Vector3d>* AtomPlanVectorRow; |
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Plan<Mat3x3d>* AtomPlanMatrixRow; |
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Plan<potVec>* AtomPlanPotRow; |
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vector<vector<RealType> > pot_row; |
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vector<vector<RealType> > pot_col; |
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Plan<int>* AtomPlanIntColumn; |
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Plan<RealType>* AtomPlanRealColumn; |
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Plan<Vector3d>* AtomPlanVectorColumn; |
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Plan<Mat3x3d>* AtomPlanMatrixColumn; |
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Plan<potVec>* AtomPlanPotColumn; |
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Plan<int>* cgPlanIntRow; |
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Plan<Vector3d>* cgPlanVectorRow; |
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Plan<int>* cgPlanIntColumn; |
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Plan<Vector3d>* cgPlanVectorColumn; |
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// work arrays for assembling potential energy |
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vector<potVec> pot_row; |
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vector<potVec> pot_col; |
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vector<int> identsRow; |
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vector<int> identsCol; |
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vector<int> AtomLocalToGlobal; |
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vector<AtomType*> atypesRow; |
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vector<AtomType*> atypesCol; |
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vector<int> AtomRowToGlobal; |
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vector<int> AtomColToGlobal; |
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vector<int> cgLocalToGlobal; |
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public: |
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vector<int> cgRowToGlobal; |
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vector<int> cgColToGlobal; |
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private: |
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vector<RealType> groupCutoffRow; |
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vector<RealType> groupCutoffCol; |
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vector<int> groupColToGtype; |
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vector<int> groupRowToGtype; |
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vector<vector<int> > cellListRow_; |
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vector<vector<int> > cellListCol_; |
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vector<vector<int> > groupListRow_; |
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vector<vector<int> > groupListCol_; |
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vector<RealType> massFactorsRow; |
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vector<RealType> massFactorsCol; |
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#endif |
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vector<RealType> pot_local; |
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}; |
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} |
