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root/group/trunk/OOPSE-3.0/src/applications/staticProps/GofXyz.hpp
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Comparing trunk/OOPSE-3.0/src/applications/staticProps/GofXyz.hpp (file contents):
Revision 2038 by tim, Wed Feb 16 20:30:50 2005 UTC vs.
Revision 2048 by tim, Thu Feb 17 19:50:30 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 +        double halfLen_;
73          int nRBins_;
74          double deltaR_;
75          
76          std::vector<std::vector<std::vector<int> > > histogram_;
77  
78 <        int npairs_;
78 >        struct CoorSet {
79 >            Vector3d xaxis;
80 >            Vector3d yaxis;
81 >            Vector3d zaxis;
82 >        };
83 >
84 >        std::map<int, CoorSet> coorSets_;
85 >        std::vector<Molecule*> atom2Mol_;
86   };
87  
88  

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