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root/group/trunk/OOPSE-4/src/applications/staticProps/GofXyz.hpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/GofXyz.hpp (file contents):
Revision 2038 by tim, Wed Feb 16 20:30:50 2005 UTC vs.
Revision 2045 by tim, Thu Feb 17 18:30:54 2005 UTC

# Line 62 | Line 62 | class GofXyz : public RadialDistrFunc {
62          virtual void preProcess();
63          void initalizeHistogram();
64          virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
65 –        void processHistogram();
65          virtual void writeRdf();
66  
67 +        Vector3d getMolCom(StuntDouble* sd);
68 +        
69 +        //virtual void validateSelection1(SelectionManager& sman);
70 +        
71          double len_;
72          int nRBins_;
73          double deltaR_;
74          
75          std::vector<std::vector<std::vector<int> > > histogram_;
76  
77 <        int npairs_;
77 >        struct CoorSet {
78 >            Vector3d xaxis;
79 >            Vector3d yaxis;
80 >            Vector3d zaxis;
81 >        };
82 >
83 >        std::map<int, CoorSet> coorSets_;
84 >        std::vector<Molecule*> atom2Mol_;
85   };
86  
87  

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