ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/parallel/ForceMatrixDecomposition.hpp
(Generate patch)

Comparing branches/development/src/parallel/ForceMatrixDecomposition.hpp (file contents):
Revision 1576 by gezelter, Wed Jun 8 16:05:07 2011 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC

# Line 55 | Line 55 | namespace OpenMD {
55    
56    class ForceMatrixDecomposition : public ForceDecomposition {
57    public:
58 <    ForceMatrixDecomposition(SimInfo* info) : ForceDecomposition(info) {};
58 >    ForceMatrixDecomposition(SimInfo* info, InteractionManager* iMan) : ForceDecomposition(info, iMan) {};
59  
60      void distributeInitialData();
61      void zeroWorkArrays();
# Line 84 | Line 84 | namespace OpenMD {
84        
85      // atom bookkeeping
86      int getNAtomsInRow();
87 <    vector<int> getSkipsForRowAtom(int atom1);
88 <    int getTopoDistance(int atom1, int atom2);
87 >    int getTopologicalDistance(int atom1, int atom2);
88 >    vector<int> getSkipsForAtom(int atom1);
89      bool skipAtomPair(int atom1, int atom2);
90      void addForceToAtomRow(int atom1, Vector3d fg);
91      void addForceToAtomColumn(int atom2, Vector3d fg);
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);
94 >    void fillInteractionData(InteractionData &idat, int atom1, int atom2);
95 >    void unpackInteractionData(InteractionData &idat, int atom1, int atom2);
96 >    void fillSkipData(InteractionData &idat, int atom1, int atom2);
97 >    void unpackSkipData(InteractionData &idat, int atom1, int atom2);
98  
99    private:
100      void createGtypeCutoffMap();
101  
102      int nLocal_;
103      int nGroups_;
103 –    vector<int> identsLocal;
104      vector<int> AtomLocalToGlobal;
105      vector<int> cgLocalToGlobal;
106 –    vector<RealType> massFactorsLocal;
107 –    vector<vector<int> > skipsForLocalAtom;
108 –    vector<vector<int> > toposForLocalAtom;
109 –    vector<vector<int> > topoDistLocal;
106      vector<RealType> groupCutoff;
107      vector<int> groupToGtype;
108  
# Line 141 | Line 137 | namespace OpenMD {
137      // work arrays for assembling potential energy
138      vector<potVec> pot_row;
139      vector<potVec> pot_col;
144 –    potVec pot_local;
140  
141      vector<int> identsRow;
142      vector<int> identsCol;
# Line 168 | Line 163 | namespace OpenMD {
163  
164      vector<RealType> massFactorsRow;
165      vector<RealType> massFactorsCol;
171 –
172 –    vector<vector<int> > skipsForRowAtom;
173 –    vector<vector<int> > toposForRowAtom;
174 –    vector<vector<int> > topoDistRow;
166   #endif
167  
168    };

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines