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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.hpp
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Comparing branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents):
Revision 1574 by gezelter, Fri May 27 16:45:44 2011 UTC vs.
Revision 1575 by gezelter, Fri Jun 3 21:39:49 2011 UTC

# Line 58 | Line 58 | namespace OpenMD {
58      ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {};
59  
60      void distributeInitialData();
61 +    void zeroWorkArrays();
62      void distributeData();
63      void collectIntermediateData();
64      void distributeIntermediateData();
# Line 91 | Line 92 | namespace OpenMD {
92  
93      // filling interaction blocks with pointers
94      InteractionData fillInteractionData(int atom1, int atom2);
95 +    void unpackInteractionData(InteractionData idat, int atom1, int atom2);
96      InteractionData fillSkipData(int atom1, int atom2);
97  
98    private:
# Line 99 | Line 101 | namespace OpenMD {
101      vector<int> identsLocal;
102      vector<int> AtomLocalToGlobal;
103      vector<int> cgLocalToGlobal;
102 –    vector<RealType> pot_local;
104      vector<RealType> massFactorsLocal;
105      vector<vector<int> > skipsForLocalAtom;
106      vector<vector<int> > toposForLocalAtom;
# Line 120 | Line 121 | namespace OpenMD {
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;

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