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/** |
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* @file ForceDecomposition.cpp |
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* @author Charles Vardeman <cvardema.at.nd.edu> |
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* @date 08/18/2010 |
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* @time 11:56am |
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* @version 1.0 |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* @section LICENSE |
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* Copyright (c) 2010 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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#ifndef PARALLEL_FORCEDECOMPOSITION_HPP |
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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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/* -*- c++ -*- */ |
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#ifndef FORCEDECOMPOSITION_PARALLEL_HPP |
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#define FORCEDECOMPOSITION_PARALLEL_HPP |
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namespace OpenMD{ |
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class ForceDecomposition |
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{ |
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public: |
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ForceDecomposition(); |
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virtual ~ForceDecomposition(); |
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void gather(); |
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void scatter(); |
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using namespace std; |
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namespace OpenMD { |
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protected: |
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private: |
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int myRank_; |
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static bool isColumn_; |
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static int myIndex_: |
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}; |
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class ForceDecomposition : public Decomposition { |
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public: |
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ForceDecomposition(Snapshot* sman); |
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void distributeInitialData(); |
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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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unsigned int getNcutoffGroupsI(); |
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unsigned int getNcutoffGroupsJ(); |
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vector<int> getAtomsInGroupI(int whichCGI); |
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vector<int> getAtomsInGroupJ(int whichCGJ); |
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} |
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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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Communicator<Row, RealType>* AtomCommRealI; |
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Communicator<Row, Vector3d>* AtomCommVectorI; |
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Communicator<Row, Mat3x3d>* AtomCommMatrixI; |
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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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Communicator<Row, Vector3d>* cgCommVectorI; |
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Communicator<Column, Vector3d>* cgCommVectorJ; |
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private: |
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vector<vector<RealType> > pot_row; |
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vector<vector<RealType> > pot_col; |
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vector<vector<RealType> > pot_local; |
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#endif |
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}; |
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} |
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#endif |
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