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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 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
Revision 1761 by gezelter, Fri Jun 22 20:01:37 2012 UTC

# Line 84 | Line 84 | namespace OpenMD {
84     *  |  endif
85     *  end
86     * collectData                        (parallel communication)
87 +   * loop over i
88 +   * | localComputation
89 +   * end
90 +   * collectSelfData                    (parallel communication)
91     *
92     * ForceDecomposition provides the interface for ForceLoop to do the
93     * communication steps and to iterate using the correct set of atoms
# Line 101 | Line 105 | namespace OpenMD {
105      virtual void collectIntermediateData() = 0;
106      virtual void distributeIntermediateData() = 0;
107      virtual void collectData() = 0;
108 +    virtual void collectSelfData() = 0;
109      virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
110      virtual potVec* getPairwisePotential() { return &pairwisePot; }
111 +    virtual potVec* getExcludedPotential() { return &excludedPot; }
112 +    virtual potVec* getExcludedSelfPotential() { return &excludedSelfPot; }
113  
114      // neighbor list routines
115      virtual bool checkNeighborList();
# Line 132 | Line 139 | namespace OpenMD {
139      // atom bookkeeping
140      virtual int getNAtomsInRow() = 0;
141      virtual vector<int> getExcludesForAtom(int atom1) = 0;
142 <    virtual bool skipAtomPair(int atom1, int atom2) = 0;
142 >    virtual bool skipAtomPair(int atom1, int atom2, int cg1, int cg2) = 0;
143      virtual bool excludeAtomPair(int atom1, int atom2) = 0;
144      virtual int getTopologicalDistance(int atom1, int atom2) = 0;
145      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
# Line 163 | Line 170 | namespace OpenMD {
170      vector<int> idents;
171      potVec pairwisePot;
172      potVec embeddingPot;
173 +    potVec excludedPot;
174 +    potVec excludedSelfPot;
175  
176      /**
177       * The topological distance between two atomic sites is handled

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