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root/OpenMD/trunk/src/applications/staticProps/BondOrderParameter.hpp
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Comparing trunk/src/applications/staticProps/BondOrderParameter.hpp (file contents):
Revision 994 by chuckv, Tue Jun 27 16:19:28 2006 UTC vs.
Revision 1049 by gezelter, Fri Sep 22 01:41:11 2006 UTC

# Line 38 | Line 38
38   * University of Notre Dame has been advised of the possibility of
39   * such damages.
40   */
41 < #ifndef APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
42 < #define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
41 > #ifndef APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
42 > #define APPLICATIONS_STATICPROPS_BONDORDERPARAMETER_HPP
43   #include "selection/SelectionEvaluator.hpp"
44   #include "selection/SelectionManager.hpp"
45   #include "applications/staticProps/StaticAnalyser.hpp"
46 + #include "math/Vector3.hpp"
47 + #include "math/Wigner3jm_interface.h"
48  
49   namespace oopse {
50 +  
51 +  class BondOrderParameter : public StaticAnalyser{
52 +  public:
53 +    BondOrderParameter(SimInfo* info, const std::string& filename,
54 +                       const std::string& sele, double rCut, int lNumber, int nbins);
55  
56 <    class P2OrderParameter : public StaticAnalyser{
57 <        public:
51 <            P2OrderParameter(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
52 <            virtual void process();
56 >    virtual ~BondOrderParameter();
57 >    virtual void process();
58  
59 <        private:
59 >  private:
60 >    
61 >    void writeOrderParameter(RealType Q_l, RealType W_l_hat);
62 >    virtual void initalizeHistogram();
63 >    virtual void collectHistogram(RealType q_l);
64  
65 <            struct OrderParam{
57 <                RealType p2;
58 <                Vector3d director;
59 <                RealType angle;
60 <            };            
61 <            void writeP2();
65 >    Snapshot* currentSnapshot_;
66  
67 <            Snapshot* currentSnapshot_;
68 <
69 <            std::string selectionScript1_;
66 <            std::string selectionScript2_;
67 <            SelectionManager seleMan1_;
68 <            SelectionManager seleMan2_;      
69 <            SelectionEvaluator evaluator1_;
70 <            SelectionEvaluator evaluator2_;
71 <            std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
72 <            std::vector<OrderParam> orderParams_;
67 >    std::string selectionScript_;
68 >    SelectionManager seleMan_;    
69 >    SelectionEvaluator evaluator_;          
70              
71 <    };
71 >    RealType rCut_;
72 >    int lNumber_;
73 >    int mSize_;    
74 >    int frameCounter_;
75 >
76 >    RealType MinQ_;
77 >    RealType MaxQ_;
78 >    RealType deltaQ_;
79 >    RealType sumQ_;
80 >    RealType sumQ2_;
81 >    int Qcount_;
82 >    std::vector<int> Q_histogram_;
83 >
84 >    RealType MinW_;
85 >    RealType MaxW_;
86 >    RealType deltaW_;
87 >    RealType sumW_;
88 >    RealType sumW2_;
89 >    int Wcount_;
90 >    std::vector<int> W_histogram_;
91 >  };
92   }
93  
94   #endif

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