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root/OpenMD/trunk/src/applications/staticProps/SCDOrderParameter.hpp
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Comparing trunk/src/applications/staticProps/SCDOrderParameter.hpp (file contents):
Revision 545 by tim, Fri May 27 21:11:24 2005 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC

# Line 45 | Line 45 | namespace oopse {
45   #include "applications/staticProps/StaticAnalyser.hpp"
46   #include "utils/Tuple.hpp"
47   namespace oopse {
48 <    class SCDElem {
49 <        public:
50 <            SCDElem(SimInfo* info, const std::string& sele1, const std::string& sele2, const std::string& sele3);
48 >  class SCDElem {
49 >  public:
50 >    SCDElem(SimInfo* info, const std::string& sele1, const std::string& sele2, const std::string& sele3);
51      
52 <            std::string getSelection1() const {return sele1_;}
53 <            std::string getSelection2() const {return sele2_;}
54 <            std::string getSelection3() const {return sele3_;}
55 <            double calcSCD(Snapshot* snapshot);
52 >    std::string getSelection1() const {return sele1_;}
53 >    std::string getSelection2() const {return sele2_;}
54 >    std::string getSelection3() const {return sele3_;}
55 >    RealType calcSCD(Snapshot* snapshot);
56              
57 <        private:
57 >  private:
58              
59 <            std::string sele1_;                
60 <            std::string sele2_;
61 <            std::string sele3_;
62 <
63 <            typedef tuple3<StuntDouble*, StuntDouble*, StuntDouble*> SDTuple3;
59 >    std::string sele1_;                
60 >    std::string sele2_;
61 >    std::string sele3_;
62 >    bool usePeriodicBoundaryConditions_;
63 >      
64 >    typedef tuple3<StuntDouble*, StuntDouble*, StuntDouble*> SDTuple3;
65          
66 <            std::vector<SDTuple3> tuples_;
67 <    };
66 >    std::vector<SDTuple3> tuples_;
67 >  };
68  
69  
70 <    class SCDOrderParameter : public StaticAnalyser{
71 <        public:
72 <            SCDOrderParameter(SimInfo* info, const std::string& filename,
73 <                const std::string& sele1, const std::string& sele2, const std::string& sele3);
70 >  class SCDOrderParameter : public StaticAnalyser{
71 >  public:
72 >    SCDOrderParameter(SimInfo* info, const std::string& filename,
73 >                      const std::string& sele1, const std::string& sele2, const std::string& sele3);
74  
75 <            SCDOrderParameter(SimInfo* info, const std::string& filename,
76 <                const std::string& molname, int beginIndex, int endIndex);
77 <            virtual void process();
75 >    SCDOrderParameter(SimInfo* info, const std::string& filename,
76 >                      const std::string& molname, int beginIndex, int endIndex);
77 >    virtual void process();
78  
79 <        private:
80 <            void writeSCD();
79 >  private:
80 >    void writeSCD();
81  
82 <            std::vector<SCDElem> scdElems_;
83 <            std::vector<double> scdParam_;
82 >    std::vector<SCDElem> scdElems_;
83 >    std::vector<RealType> scdParam_;
84              
85 <            Snapshot* currentSnapshot_;
85 >    Snapshot* currentSnapshot_;
86  
87              
88 <    };
88 >  };
89   }
90  
91   #endif

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