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root/OpenMD/trunk/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.
Revision 1591 by gezelter, Tue Jul 12 15:25:07 2011 UTC

# Line 129 | Line 129 | namespace OpenMD {
129        
130      // atom bookkeeping
131      virtual int getNAtomsInRow() = 0;
132 <    virtual vector<int> getSkipsForAtom(int atom1) = 0;
132 >    virtual vector<int> getExcludesForAtom(int atom1) = 0;
133      virtual bool skipAtomPair(int atom1, int atom2) = 0;
134 +    virtual bool excludeAtomPair(int atom1, int atom2) = 0;
135 +    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
136      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
137      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
136 –    virtual int getTopologicalDistance(int atom1, int atom2) = 0;
138  
139 +
140      // filling interaction blocks with pointers
141      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
142      virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
143  
142 –    virtual void fillSkipData(InteractionData &idat, int atom1, int atom2) = 0;
143 –    virtual void unpackSkipData(InteractionData &idat, int atom1, int atom2) = 0;
144      virtual void fillSelfData(SelfData &sdat, int atom1);
145      
146    protected:
# Line 168 | Line 168 | namespace OpenMD {
168       */
169      vector<vector<int> > toposForAtom;
170      vector<vector<int> > topoDist;                                      
171 <    vector<vector<int> > skipsForAtom;
171 >    vector<vector<int> > excludesForAtom;
172      vector<vector<int> > groupList_;
173      vector<RealType> massFactors;
174 +    vector<AtomType*> atypesLocal;
175  
176      vector<Vector3i> cellOffsets_;
177      Vector3i nCells_;

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