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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 1587 by gezelter, Fri Jul 8 20:25:32 2011 UTC vs.
Revision 1760 by gezelter, Thu Jun 21 19:26:46 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #ifndef PARALLEL_FORCEMATRIXDECOMPOSITION_HPP
# Line 55 | Line 56 | namespace OpenMD {
56    
57    class ForceMatrixDecomposition : public ForceDecomposition {
58    public:
59 <    ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {};
59 >    ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan);
60  
61      void distributeInitialData();
62      void zeroWorkArrays();
63      void distributeData();
64      void collectIntermediateData();
65      void distributeIntermediateData();
66 +    void collectSelfData();
67      void collectData();
68  
69      // neighbor list routines
# Line 69 | Line 71 | namespace OpenMD {
71  
72      // group bookkeeping
73      groupCutoffs getGroupCutoffs(int cg1, int cg2);
74 +    Vector3d getGroupVelocityColumn(int cg2);
75  
76      // Group->atom bookkeeping
77      vector<int> getAtomsInGroupRow(int cg1);
# Line 86 | Line 89 | namespace OpenMD {
89      int getNAtomsInRow();
90      int getTopologicalDistance(int atom1, int atom2);
91      vector<int> getExcludesForAtom(int atom1);
92 <    bool skipAtomPair(int atom1, int atom2);
92 >    bool skipAtomPair(int atom1, int atom2, int cg1, int cg2);
93      bool excludeAtomPair(int atom1, int atom2);
94      void addForceToAtomRow(int atom1, Vector3d fg);
95      void addForceToAtomColumn(int atom2, Vector3d fg);
96 +    Vector3d getAtomVelocityColumn(int atom2);
97  
98      // filling interaction blocks with pointers
99      void fillInteractionData(InteractionData &idat, int atom1, int atom2);
# Line 106 | Line 110 | namespace OpenMD {
110      vector<int> groupToGtype;
111  
112   #ifdef IS_MPI    
113 <    DataStorage atomRowData;
110 <    DataStorage atomColData;
113 >    DataStorage atomRowData;    DataStorage atomColData;
114      DataStorage cgRowData;
115      DataStorage cgColData;
116  
# Line 116 | Line 119 | namespace OpenMD {
119      int nGroupsInRow_;
120      int nGroupsInCol_;
121  
122 <    Communicator<Row, int>* AtomCommIntRow;
123 <    Communicator<Row, RealType>* AtomCommRealRow;
121 <    Communicator<Row, Vector3d>* AtomCommVectorRow;
122 <    Communicator<Row, Mat3x3d>*  AtomCommMatrixRow;
123 <    Communicator<Row, potVec>* AtomCommPotRow;
122 >    Communicator<Row> rowComm;
123 >    Communicator<Column> colComm;
124  
125 <    Communicator<Column, int>* AtomCommIntColumn;
126 <    Communicator<Column, RealType>* AtomCommRealColumn;
127 <    Communicator<Column, Vector3d>* AtomCommVectorColumn;
128 <    Communicator<Column, Mat3x3d>*  AtomCommMatrixColumn;
129 <    Communicator<Column, potVec>* AtomCommPotColumn;
125 >    Plan<int>* AtomPlanIntRow;
126 >    Plan<RealType>* AtomPlanRealRow;
127 >    Plan<Vector3d>* AtomPlanVectorRow;
128 >    Plan<Mat3x3d>*  AtomPlanMatrixRow;
129 >    Plan<potVec>* AtomPlanPotRow;
130  
131 <    Communicator<Row, int>* cgCommIntRow;
132 <    Communicator<Row, Vector3d>* cgCommVectorRow;
133 <    Communicator<Column, int>* cgCommIntColumn;
134 <    Communicator<Column, Vector3d>* cgCommVectorColumn;
131 >    Plan<int>* AtomPlanIntColumn;
132 >    Plan<RealType>* AtomPlanRealColumn;
133 >    Plan<Vector3d>* AtomPlanVectorColumn;
134 >    Plan<Mat3x3d>*  AtomPlanMatrixColumn;
135 >    Plan<potVec>* AtomPlanPotColumn;
136  
137 +    Plan<int>* cgPlanIntRow;
138 +    Plan<Vector3d>* cgPlanVectorRow;
139 +    Plan<int>* cgPlanIntColumn;
140 +    Plan<Vector3d>* cgPlanVectorColumn;
141 +
142      // work arrays for assembling potential energy
143      vector<potVec> pot_row;
144      vector<potVec> pot_col;
145  
146 +    vector<potVec> expot_row;
147 +    vector<potVec> expot_col;
148 +
149      vector<int> identsRow;
150      vector<int> identsCol;
151  
# Line 146 | Line 155 | namespace OpenMD {
155      vector<int> AtomRowToGlobal;
156      vector<int> AtomColToGlobal;
157  
158 + public:
159      vector<int> cgRowToGlobal;
160      vector<int> cgColToGlobal;
161  
162 + private:
163      vector<RealType> groupCutoffRow;
164      vector<RealType> groupCutoffCol;
165      vector<int> groupColToGtype;

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