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root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.hpp
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branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents), Revision 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC vs.
trunk/src/parallel/ForceMatrixDecomposition.hpp (file contents), Revision 2062 by gezelter, Tue Mar 3 16:40:39 2015 UTC

# Line 35 | Line 35
35   *                                                                      
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).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
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
70 <    vector<pair<int, int> >  buildNeighborList();
70 >    void buildNeighborList(vector<int>& neighborList, vector<int>& point);
71  
72      // group bookkeeping
73 <    groupCutoffs getGroupCutoffs(int cg1, int cg2);
73 >    Vector3d& getGroupVelocityColumn(int cg2);
74  
75      // Group->atom bookkeeping
76 <    vector<int> getAtomsInGroupRow(int cg1);
77 <    vector<int> getAtomsInGroupColumn(int cg2);
76 >    vector<int>& getAtomsInGroupRow(int cg1);
77 >    vector<int>& getAtomsInGroupColumn(int cg2);
78      Vector3d getAtomToGroupVectorRow(int atom1, int cg1);
79      Vector3d getAtomToGroupVectorColumn(int atom2, int cg2);
80 <    RealType getMassFactorRow(int atom1);
81 <    RealType getMassFactorColumn(int atom2);
80 >    RealType& getMassFactorRow(int atom1);
81 >    RealType& getMassFactorColumn(int atom2);
82  
83      // spatial data
84 <    Vector3d getIntergroupVector(int cg1, int cg2);
85 <    Vector3d getInteratomicVector(int atom1, int atom2);
84 >    inline Vector3d getIntergroupVector(int cg1, int cg2);
85 >    inline Vector3d getInteratomicVector(int atom1, int atom2);
86        
87      // atom bookkeeping
88 <    int getNAtomsInRow();
88 >    int& getNAtomsInRow();
89      int getTopologicalDistance(int atom1, int atom2);
90 <    vector<int> getSkipsForAtom(int atom1);
91 <    bool skipAtomPair(int atom1, int atom2);
90 >    vector<int>& getExcludesForAtom(int atom1);
91 >    bool skipAtomPair(int atom1, int atom2, int cg1, int cg2);
92 >    bool excludeAtomPair(int atom1, int atom2);
93      void addForceToAtomRow(int atom1, Vector3d fg);
94      void addForceToAtomColumn(int atom2, Vector3d fg);
95 +    Vector3d& getAtomVelocityColumn(int atom2);
96  
97      // filling interaction blocks with pointers
98 <    void fillInteractionData(InteractionData &idat, int atom1, int atom2);
98 >    void fillInteractionData(InteractionData &idat, int atom1, int atom2, bool newAtom1 = true);
99      void unpackInteractionData(InteractionData &idat, int atom1, int atom2);
96 –    void fillSkipData(InteractionData &idat, int atom1, int atom2);
100  
101 <  private:
99 <    void createGtypeCutoffMap();
100 <
101 >  private:    
102      int nLocal_;
103      int nGroups_;
103 –    vector<int> identsLocal;
104      vector<int> AtomLocalToGlobal;
105      vector<int> cgLocalToGlobal;
106      vector<RealType> groupCutoff;
# Line 117 | Line 117 | namespace OpenMD {
117      int nGroupsInRow_;
118      int nGroupsInCol_;
119  
120 <    Communicator<Row, int>* AtomCommIntRow;
121 <    Communicator<Row, RealType>* AtomCommRealRow;
122 <    Communicator<Row, Vector3d>* AtomCommVectorRow;
123 <    Communicator<Row, Mat3x3d>*  AtomCommMatrixRow;
124 <    Communicator<Row, potVec>* AtomCommPotRow;
120 >    Communicator<Row> rowComm;
121 >    Communicator<Column> colComm;
122  
123 <    Communicator<Column, int>* AtomCommIntColumn;
124 <    Communicator<Column, RealType>* AtomCommRealColumn;
125 <    Communicator<Column, Vector3d>* AtomCommVectorColumn;
126 <    Communicator<Column, Mat3x3d>*  AtomCommMatrixColumn;
127 <    Communicator<Column, potVec>* AtomCommPotColumn;
123 >    Plan<int>* AtomPlanIntRow;
124 >    Plan<RealType>* AtomPlanRealRow;
125 >    Plan<Vector3d>* AtomPlanVectorRow;
126 >    Plan<Mat3x3d>*  AtomPlanMatrixRow;
127 >    Plan<potVec>* AtomPlanPotRow;
128  
129 <    Communicator<Row, int>* cgCommIntRow;
130 <    Communicator<Row, Vector3d>* cgCommVectorRow;
131 <    Communicator<Column, int>* cgCommIntColumn;
132 <    Communicator<Column, Vector3d>* cgCommVectorColumn;
129 >    Plan<int>* AtomPlanIntColumn;
130 >    Plan<RealType>* AtomPlanRealColumn;
131 >    Plan<Vector3d>* AtomPlanVectorColumn;
132 >    Plan<Mat3x3d>*  AtomPlanMatrixColumn;
133 >    Plan<potVec>* AtomPlanPotColumn;
134  
135 +    Plan<int>* cgPlanIntRow;
136 +    Plan<Vector3d>* cgPlanVectorRow;
137 +    Plan<int>* cgPlanIntColumn;
138 +    Plan<Vector3d>* cgPlanVectorColumn;
139 +
140      // work arrays for assembling potential energy
141      vector<potVec> pot_row;
142      vector<potVec> pot_col;
140 –    potVec pot_local;
143  
144 +    vector<potVec> expot_row;
145 +    vector<potVec> expot_col;
146 +
147      vector<int> identsRow;
148      vector<int> identsCol;
149  
150 +    vector<int> regionsRow;
151 +    vector<int> regionsCol;
152 +
153      vector<AtomType*> atypesRow;
154      vector<AtomType*> atypesCol;
155  
156      vector<int> AtomRowToGlobal;
157      vector<int> AtomColToGlobal;
158  
159 + public:
160      vector<int> cgRowToGlobal;
161      vector<int> cgColToGlobal;
162  
163 <    vector<RealType> groupCutoffRow;
155 <    vector<RealType> groupCutoffCol;
156 <    vector<int> groupColToGtype;
157 <    vector<int> groupRowToGtype;
158 <
163 > private:
164      vector<vector<int> > cellListRow_;
165      vector<vector<int> > cellListCol_;
166  
# Line 164 | Line 169 | namespace OpenMD {
169  
170      vector<RealType> massFactorsRow;
171      vector<RealType> massFactorsCol;
172 +
173 +    vector<int> regionRow;
174 +    vector<int> regionCol;
175   #endif
176  
177    };

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