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root/OpenMD/trunk/src/parallel/ForceDecomposition.hpp
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Comparing trunk/src/parallel/ForceDecomposition.hpp (file contents):
Revision 1895 by gezelter, Mon Jul 1 21:09:37 2013 UTC vs.
Revision 1929 by gezelter, Mon Aug 19 13:12:00 2013 UTC

# Line 120 | Line 120 | namespace OpenMD {
120      void setUserCutoff(RealType rcut) {userCutoff_ = rcut; userChoseCutoff_ = true; }
121  
122      // group bookkeeping
123 <    virtual groupCutoffs getGroupCutoffs(int cg1, int cg2) = 0;
123 >    virtual void getGroupCutoffs(int &cg1, int &cg2, RealType &rcut, RealType &rcutsq, RealType &rlistsq) = 0;
124      virtual Vector3d& getGroupVelocityColumn(int atom2) = 0;
125  
126      // Group->atom bookkeeping
# Line 169 | Line 169 | namespace OpenMD {
169      RealType largestRcut_;
170  
171      vector<int> idents;
172 +    vector<int> regions;
173      potVec pairwisePot;
174      potVec embeddingPot;
175      potVec excludedPot;
# Line 198 | Line 199 | namespace OpenMD {
199      RealType userCutoff_;
200      CutoffPolicy cutoffPolicy_;
201  
202 <    map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
202 >    //map<pair<int, int>, tuple3<RealType, RealType, RealType> > gTypeCutoffMap;
203 >    vector<vector<RealType> > GrCut;
204 >    vector<vector<RealType> > GrCutSq;
205 >    vector<vector<RealType> > GrlistSq;
206  
207    };    
208   }

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