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 1575 by gezelter, Fri Jun 3 21:39:49 2011 UTC vs.
Revision 1579 by gezelter, Thu Jun 9 20:26:29 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 68 | Line 68 | namespace OpenMD {
68      vector<pair<int, int> >  buildNeighborList();
69  
70      // group bookkeeping
71 <    pair<int, int> getGroupTypes(int cg1, int cg2);
71 >    groupCutoffs getGroupCutoffs(int cg1, int cg2);
72  
73      // Group->atom bookkeeping
74      vector<int> getAtomsInGroupRow(int cg1);
# 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);
# Line 96 | Line 96 | namespace OpenMD {
96      InteractionData fillSkipData(int atom1, int atom2);
97  
98    private:
99 +    void createGtypeCutoffMap();
100 +
101      int nLocal_;
102      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;
107 <    vector<vector<int> > topoDistLocal;
107 >    vector<RealType> groupCutoff;
108 >    vector<int> groupToGtype;
109  
110   #ifdef IS_MPI    
111      DataStorage atomRowData;
# Line 151 | Line 152 | namespace OpenMD {
152      vector<int> cgRowToGlobal;
153      vector<int> cgColToGlobal;
154  
155 +    vector<RealType> groupCutoffRow;
156 +    vector<RealType> groupCutoffCol;
157 +    vector<int> groupColToGtype;
158 +    vector<int> groupRowToGtype;
159 +
160      vector<vector<int> > cellListRow_;
161      vector<vector<int> > cellListCol_;
162  
# Line 159 | Line 165 | namespace OpenMD {
165  
166      vector<RealType> massFactorsRow;
167      vector<RealType> massFactorsCol;
162 –
163 –    vector<vector<int> > skipsForRowAtom;
164 –    vector<vector<int> > toposForRowAtom;
165 –    vector<vector<int> > topoDistRow;
168   #endif
169  
170    };

Diff Legend

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