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root/OpenMD/trunk/src/parallel/ForceDecomposition.hpp
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Comparing trunk/src/parallel/ForceDecomposition.hpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC

# Line 113 | Line 113 | namespace OpenMD {
113  
114      // neighbor list routines
115      virtual bool checkNeighborList();
116 <    virtual vector<pair<int, int> >  buildNeighborList() = 0;
116 >    virtual void buildNeighborList(vector<pair<int, int> >& neighborList) = 0;
117  
118      // how to handle cutoffs:
119      void setCutoffPolicy(CutoffPolicy cp) {cutoffPolicy_ = cp;}
# Line 121 | Line 121 | namespace OpenMD {
121  
122      // group bookkeeping
123      virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
124 <    virtual Vector3d getGroupVelocityColumn(int atom2) = 0;
124 >    virtual Vector3d& getGroupVelocityColumn(int atom2) = 0;
125  
126      // Group->atom bookkeeping
127 <    virtual vector<int> getAtomsInGroupRow(int cg1) = 0;
128 <    virtual vector<int> getAtomsInGroupColumn(int cg2) = 0;
127 >    virtual vector<int>& getAtomsInGroupRow(int cg1) = 0;
128 >    virtual vector<int>& getAtomsInGroupColumn(int cg2) = 0;
129  
130      virtual Vector3d getAtomToGroupVectorRow(int atom1, int cg1) = 0;
131      virtual Vector3d getAtomToGroupVectorColumn(int atom2, int cg2) = 0;
132 <    virtual RealType getMassFactorRow(int atom1) = 0;
133 <    virtual RealType getMassFactorColumn(int atom2) = 0;
132 >    virtual RealType& getMassFactorRow(int atom1) = 0;
133 >    virtual RealType& getMassFactorColumn(int atom2) = 0;
134  
135      // spatial data
136      virtual Vector3d getIntergroupVector(int cg1, int cg2) = 0;
137      virtual Vector3d getInteratomicVector(int atom1, int atom2) = 0;
138        
139      // atom bookkeeping
140 <    virtual int getNAtomsInRow() = 0;
141 <    virtual vector<int> getExcludesForAtom(int atom1) = 0;
140 >    virtual int& getNAtomsInRow() = 0;
141 >    virtual vector<int>& getExcludesForAtom(int atom1) = 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;
146      virtual void addForceToAtomColumn(int atom2, Vector3d fg) = 0;
147 <    virtual Vector3d getAtomVelocityColumn(int atom2) = 0;
147 >    virtual Vector3d& getAtomVelocityColumn(int atom2) = 0;
148  
149      // filling interaction blocks with pointers
150      virtual void fillInteractionData(InteractionData &idat, int atom1, int atom2) = 0;

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