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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 1581 by gezelter, Mon Jun 13 22:13:12 2011 UTC vs.
Revision 1591 by gezelter, Tue Jul 12 15:25:07 2011 UTC

# Line 100 | Line 100 | namespace OpenMD {
100      virtual void collectIntermediateData() = 0;
101      virtual void distributeIntermediateData() = 0;
102      virtual void collectData() = 0;
103 <    virtual potVec getLongRangePotential() { return longRangePot_; }
103 >    virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
104 >    virtual potVec* getPairwisePotential() { return &pairwisePot; }
105  
106      // neighbor list routines
107      virtual bool checkNeighborList();
# Line 128 | 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;
135 –    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 <    virtual void fillSkipData(InteractionData idat, int atom1, int atom2) = 0;
144 <    virtual void fillSelfData(SelfData sdat, int atom1);
141 >    virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
142 >    virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
143 >
144 >    virtual void fillSelfData(SelfData &sdat, int atom1);
145      
146    protected:
147      SimInfo* info_;  
# Line 151 | Line 154 | namespace OpenMD {
154      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
155      RealType largestRcut_;
156  
157 +    vector<int> idents;
158 +    potVec pairwisePot;
159 +    potVec embeddingPot;
160 +
161      /**
162       * The topological distance between two atomic sites is handled
163       * via two vector structures for speed.  These structures agnostic
# Line 161 | 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_;
178      vector<vector<int> > cellList_;
179      vector<Vector3d> saved_CG_positions_;
172 –    potVec longRangePot_;
180  
181      bool userChoseCutoff_;
182      RealType userCutoff_;

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