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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 2048 by tim, Thu Feb 17 19:50:30 2005 UTC vs.
Revision 2053 by tim, Fri Feb 18 23:07:32 2005 UTC

# Line 47 | Line 47 | class GofXyz : public RadialDistrFunc {
47   class GofXyz : public RadialDistrFunc {
48      
49      public:
50 <        GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len, int nrbins);
50 >        GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1,
51 >            const std::string& sele2, const std::string& sele3,double len, int nrbins);
52  
53          int getNRBins() {
54              return nRBins_;
# Line 63 | Line 64 | class GofXyz : public RadialDistrFunc {
64          void initalizeHistogram();
65          virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
66          virtual void writeRdf();
66 –
67 –        Vector3d getMolCom(StuntDouble* sd);
67          
68          //virtual void validateSelection1(SelectionManager& sman);
69          
# Line 72 | Line 71 | class GofXyz : public RadialDistrFunc {
71          double halfLen_;
72          int nRBins_;
73          double deltaR_;
74 +
75 +        SelectionEvaluator evaluator3_;
76 +        SelectionManager seleMan3_;
77          
78          std::vector<std::vector<std::vector<int> > > histogram_;
79  
80 <        struct CoorSet {
79 <            Vector3d xaxis;
80 <            Vector3d yaxis;
81 <            Vector3d zaxis;
82 <        };
80 >        std::map<int, RotMat3x3d> rotMats_;
81  
84 –        std::map<int, CoorSet> coorSets_;
85 –        std::vector<Molecule*> atom2Mol_;
82   };
83  
84  

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