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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 1582 by gezelter, Tue Jun 14 20:41:44 2011 UTC vs.
Revision 1587 by gezelter, Fri Jul 8 20:25:32 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;
143 >
144      virtual void fillSelfData(SelfData &sdat, int atom1);
145      
146    protected:
# 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  
# Line 169 | Line 176 | namespace OpenMD {
176      Vector3i nCells_;
177      vector<vector<int> > cellList_;
178      vector<Vector3d> saved_CG_positions_;
172 –    potVec longRangePot_;
179  
180      bool userChoseCutoff_;
181      RealType userCutoff_;

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