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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 1579 by gezelter, Thu Jun 9 20:26:29 2011 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 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 135 | Line 136 | namespace OpenMD {
136      virtual int getTopologicalDistance(int atom1, int atom2) = 0;
137  
138      // filling interaction blocks with pointers
139 <    virtual InteractionData fillInteractionData(int atom1, int atom2) = 0;
140 <    virtual void unpackInteractionData(InteractionData idat, int atom1, int atom2) = 0;
141 <    virtual InteractionData fillSkipData(int atom1, int atom2) = 0;
142 <    virtual SelfData fillSelfData(int atom1);
139 >    virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
140 >    virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
141 >
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:
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 160 | Line 167 | namespace OpenMD {
167       * method to fill these.
168       */
169      vector<vector<int> > toposForAtom;
170 <    vector<vector<int> > topoDist;
164 <                                      
170 >    vector<vector<int> > topoDist;                                      
171      vector<vector<int> > skipsForAtom;
166 –
172      vector<vector<int> > groupList_;
173 +    vector<RealType> massFactors;
174  
175      vector<Vector3i> cellOffsets_;
176      Vector3i nCells_;
177      vector<vector<int> > cellList_;
178      vector<Vector3d> saved_CG_positions_;
173 –    potVec longRangePot_;
179  
180      bool userChoseCutoff_;
181      RealType userCutoff_;

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