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root/group/trunk/OOPSE-4/src/applications/staticProps/BondOrderParameter.hpp
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Comparing trunk/OOPSE-4/src/applications/staticProps/BondOrderParameter.hpp (file contents):
Revision 3006 by chuckv, Mon Sep 18 21:31:23 2006 UTC vs.
Revision 3007 by gezelter, Tue Sep 19 21:14:11 2006 UTC

# Line 46 | Line 46 | namespace oopse {
46   #include "math/Vector3.hpp"
47  
48   namespace oopse {
49 +  
50 +  class BondOrderParameter : public StaticAnalyser{
51 +  public:
52 +    BondOrderParameter(SimInfo* info, const std::string& filename,
53 +                       const std::string& sele, double rCut, int lNumber, int nbins);
54  
55 <    class BondOrderParameter : public StaticAnalyser{
56 <        public:
52 <            BondOrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1,
53 <                 const std::string& sele2, double rCut, int lNumber );
54 <            virtual void process();
55 >    virtual ~BondOrderParameter();
56 >    virtual void process();
57  
58 <        private:
57 <
58 >  private:
59              
60 <            void writeOrderParameter();
61 <                    virtual void initalizeHistogram();
62 <                virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
63 <                virtual void processHistogram();
60 >    void writeOrderParameter();
61 >    virtual void initalizeHistogram();
62 >    virtual void collectHistogram(RealType Q_l, RealType W_l_hat);
63 >    virtual void processHistogram();
64  
65 <            Snapshot* currentSnapshot_;
65 >    Snapshot* currentSnapshot_;
66  
67 <            std::string selectionScript1_;
68 <            SelectionManager seleMan1_;    
69 <            SelectionEvaluator evaluator1_;
67 >    std::string selectionScript_;
68 >    SelectionManager seleMan_;    
69 >    SelectionEvaluator evaluator_;          
70              
71 <            std::vector<Vector3d> neighbors_;
72 <            std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
73 <            std::vector<OrderParam> orderParams_;
74 <            
75 <            RealType rCut_;
76 <            int lNumber_;
77 <            int mSize_;
78 <            RealType* Q_l_;
79 <            RealType* W_l_;
80 <            RealType* WHat_l_;
81 <    };
71 >    RealType rCut_;
72 >    int lNumber_;
73 >    int mSize_;    
74 >
75 >    RealType MaxQ_;
76 >    RealType deltaQ_;
77 >
78 >    RealType MaxW_;
79 >    RealType deltaW_
80 >
81 >    std::vector<int> Q_histogram_;
82 >    std::vector<int> W_histogram_;
83 >
84 >  };
85   }
86  
87   #endif

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