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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 1995 by tim, Thu Feb 10 22:37:21 2005 UTC vs.
Revision 2759 by tim, Wed May 17 21:51:42 2006 UTC

# Line 44 | Line 44 | class GofXyz : public RadialDistrFunc {
44   #include "applications/staticProps/RadialDistrFunc.hpp"
45   namespace oopse {
46  
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);
49 >  public:
50 >    GofXyz(SimInfo* info, const std::string& filename, const std::string& sele1,
51 >           const std::string& sele2, const std::string& sele3,RealType len, int nrbins);
52  
53 <        void setNRBins(int nbins) {
54 <            assert(nbins > 0);
55 <            nRBins_ = nbins;
55 <            deltaR_ = len_ / nRBins_;
56 <            
57 <            histogram_.resize(nRBins_);
58 <            for (int i = 0 ; i < nRBins_; ++i) {
59 <                histogram_[i].resize(nRBins_);
60 <                for(int j = 0; j < nRBins_; ++j) {
61 <                    histogram_[i][j].resize(nRBins_);
62 <                }
63 <            }            
64 <        }
65 <
66 <        int getNRBins() {
67 <            return nRBins_;
68 <        }
53 >    int getNRBins() {
54 >      return nRBins_;
55 >    }
56          
57 <        void setLength(double len) {
58 <            len_ = len;
59 <            deltaR_ = len_ /nRBins_;                
60 <        }
57 >    RealType getLength() {
58 >      return len_;
59 >    }
60 >        
61 >  private:
62  
63 <        double getLength() {
64 <            return len_;
65 <        }
63 >    virtual void preProcess();
64 >    void initalizeHistogram();
65 >    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
66 >    virtual void writeRdf();
67          
68 <    private:
68 >    //virtual void validateSelection1(SelectionManager& sman);
69 >        
70 >    RealType len_;
71 >    RealType halfLen_;
72 >    int nRBins_;
73 >    RealType deltaR_;
74  
75 <        virtual void preProcess();
76 <        void initalizeHistogram();
83 <        virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
84 <        void processHistogram();
85 <        virtual void writeRdf();
86 <
87 <        double len_;
88 <        int nRBins_;
89 <        double deltaR_;
75 >    SelectionEvaluator evaluator3_;
76 >    SelectionManager seleMan3_;
77          
78 <        std::vector<std::vector<std::vector<int> > > histogram_;
78 >    std::vector<std::vector<std::vector<int> > > histogram_;
79  
80 <        int npairs_;
94 < };
80 >    std::map<int, RotMat3x3d> rotMats_;
81  
82 +  };
83  
84 +
85   }
86   #endif
87  

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