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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 1722 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC

# Line 114 | Line 114 | namespace OpenMD {
114  
115      // group bookkeeping
116      virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
117 +    virtual Vector3d getGroupVelocityColumn(int atom2) = 0;
118  
119      // Group->atom bookkeeping
120      virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
# Line 136 | Line 137 | namespace OpenMD {
137      virtual int getTopologicalDistance(int atom1, int atom2) = 0;
138      virtual void addForceToAtomRow(int atom1, Vector3d fg) = 0;
139      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
140 +    virtual Vector3d getAtomVelocityColumn(int atom2) = 0;
141  
140 –
142      // filling interaction blocks with pointers
143      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
144      virtual void unpackInteractionData(InteractionData &idat, int atom1, int atom2) = 0;
145  
146      virtual void fillSelfData(SelfData &sdat, int atom1);
147 +
148 +    virtual void addToHeatFlux(Vector3d hf);
149 +    virtual void setHeatFlux(Vector3d hf);
150      
151    protected:
152      SimInfo* info_;  
# Line 152 | Line 156 | namespace OpenMD {
156      InteractionManager* interactionMan_;
157  
158      int storageLayout_;
159 +    bool needVelocities_;
160      RealType skinThickness_;   /**< Verlet neighbor list skin thickness */    
161      RealType largestRcut_;
162  

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