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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 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1756 by gezelter, Mon Jun 18 18:23:20 2012 UTC

# Line 101 | Line 101 | namespace OpenMD {
101      virtual void collectIntermediateData() = 0;
102      virtual void distributeIntermediateData() = 0;
103      virtual void collectData() = 0;
104 +    virtual void collectSelfData() = 0;
105      virtual potVec* getEmbeddingPotential() { return &embeddingPot; }
106      virtual potVec* getPairwisePotential() { return &pairwisePot; }
107  
# Line 114 | Line 115 | namespace OpenMD {
115  
116      // group bookkeeping
117      virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
118 +    virtual Vector3d getGroupVelocityColumn(int atom2) = 0;
119  
120      // Group->atom bookkeeping
121      virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
# Line 131 | Line 133 | namespace OpenMD {
133      // atom bookkeeping
134      virtual int getNAtomsInRow() = 0;
135      virtual vector<int> getExcludesForAtom(int atom1) = 0;
136 <    virtual bool skipAtomPair(int atom1, int atom2) = 0;
136 >    virtual bool skipAtomPair(int atom1, int atom2, int cg1, int cg2) = 0;
137      virtual bool excludeAtomPair(int atom1, int atom2) = 0;
138      virtual int getTopologicalDistance(int atom1, int atom2) = 0;
139      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
140      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
141 +    virtual Vector3d getAtomVelocityColumn(int atom2) = 0;
142  
140 –
143      // filling interaction blocks with pointers
144      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
145      virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
146  
147      virtual void fillSelfData(SelfData &sdat, int atom1);
148 +
149 +    virtual void addToHeatFlux(Vector3d hf);
150 +    virtual void setHeatFlux(Vector3d hf);
151      
152    protected:
153      SimInfo* info_;  
# Line 152 | Line 157 | namespace OpenMD {
157      InteractionManager* interactionMan_;
158  
159      int storageLayout_;
160 +    bool needVelocities_;
161      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
162      RealType largestRcut_;
163  

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