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#define PARALLEL_FORCEDECOMPOSITION_HPP |
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#include "Parallel/Decomposition.hpp" |
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#include "Parallel/Communicator.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#ifdef IS_MPI |
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#include "Parallel/Communicator.hpp" |
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#endif |
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using namespace std; |
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namespace OpenMD { |
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class ForceDecomposition : public Decomposition { |
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public: |
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< |
ForceDecomposition(Snapshot* sman); |
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> |
ForceDecomposition(SimInfo* info) : Decomposition(info) {sman_ = info_->getSnapshotManager();} |
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void distributeInitialData(); |
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void distributeData(); |
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void collectIntermediateData(); |
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AtomType* getAtomTypeI(int whichAtomI); |
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AtomType* getAtomTypeJ(int whichAtomJ); |
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< |
#ifdef IS_MPI |
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< |
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< |
Comm<I, RealType>* AtomCommRealI; |
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< |
Comm<I, Vector3d>* AtomCommVectorI; |
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< |
Comm<I, Mat3x3d>* AtomCommMatrixI; |
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> |
private: |
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> |
SnapshotManager* sman_; |
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> |
#ifdef IS_MPI |
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> |
Communicator<Row, int>* AtomCommIntI; |
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> |
Communicator<Row, RealType>* AtomCommRealI; |
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> |
Communicator<Row, Vector3d>* AtomCommVectorI; |
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> |
Communicator<Row, Mat3x3d>* AtomCommMatrixI; |
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< |
Comm<J, RealType>* AtomCommRealJ; |
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< |
Comm<J, Vector3d>* AtomCommVectorJ; |
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< |
Comm<J, Mat3x3d>* AtomCommMatrixJ; |
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> |
Communicator<Column, int>* AtomCommIntJ; |
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> |
Communicator<Column, RealType>* AtomCommRealJ; |
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> |
Communicator<Column, Vector3d>* AtomCommVectorJ; |
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> |
Communicator<Column, Mat3x3d>* AtomCommMatrixJ; |
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< |
Comm<I, Vector3d>* cgCommVectorI; |
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< |
Comm<J, Vector3d>* cgCommVectorJ; |
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< |
|
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> |
Communicator<Row, int>* cgCommIntI; |
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> |
Communicator<Row, Vector3d>* cgCommVectorI; |
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> |
Communicator<Column, int>* cgCommIntJ; |
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> |
Communicator<Column, Vector3d>* cgCommVectorJ; |
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> |
|
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> |
vector<vector<RealType> > pot_row; |
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> |
vector<vector<RealType> > pot_col; |
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> |
vector<int> identRow; |
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> |
vector<int> identCol; |
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> |
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> |
vector<int> AtomLocalToGlobal; |
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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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> |
vector<int> cgRowToGlobal; |
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> |
vector<int> cgColToGlobal; |
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#endif |
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vector<RealType> pot_local; |
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}; |
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} |
