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root/OpenMD/branches/devel_omp/src/parallel/ForceDecomposition.hpp
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Comparing:
branches/development/src/parallel/ForceDecomposition.hpp (file contents), Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC vs.
branches/devel_omp/src/parallel/ForceDecomposition.hpp (file contents), Revision 1595 by chuckv, Tue Jul 19 18:50:04 2011 UTC

# Line 106 | Line 106 | namespace OpenMD {
106      // neighbor list routines
107      virtual bool checkNeighborList();
108      virtual vector<pair<int, int> >  buildNeighborList() = 0;
109 +    virtual vector<vector<int> >  buildLayerBasedNeighborList() = 0;
110  
111      // how to handle cutoffs:
112      void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
# Line 129 | Line 130 | namespace OpenMD {
130        
131      // atom bookkeeping
132      virtual int getNAtomsInRow() = 0;
133 <    virtual vector<int> getSkipsForAtom(int atom1) = 0;
133 >    virtual vector<int> getExcludesForAtom(int atom1) = 0;
134      virtual bool skipAtomPair(int atom1, int atom2) = 0;
135 +    virtual bool excludeAtomPair(int atom1, int atom2) = 0;
136 +    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
137      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
138      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
136 –    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
139  
140 +
141      // filling interaction blocks with pointers
142      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
143      virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
144  
142 –    virtual void fillSkipData(InteractionData &idat, int atom1, int atom2) = 0;
143 –    virtual void unpackSkipData(InteractionData &idat, int atom1, int atom2) = 0;
145      virtual void fillSelfData(SelfData &sdat, int atom1);
146      
147    protected:
# Line 168 | Line 169 | namespace OpenMD {
169       */
170      vector<vector<int> > toposForAtom;
171      vector<vector<int> > topoDist;                                      
172 <    vector<vector<int> > skipsForAtom;
172 >    vector<vector<int> > excludesForAtom;
173      vector<vector<int> > groupList_;
174      vector<RealType> massFactors;
175 +    vector<AtomType*> atypesLocal;
176  
177      vector<Vector3i> cellOffsets_;
178 +    vector<Vector3i> cellAllOffsets_;
179      Vector3i nCells_;
180      vector<vector<int> > cellList_;
181      vector<Vector3d> saved_CG_positions_;

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