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Comparing trunk/src/applications/staticProps/BOPofR.hpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1992 by gezelter, Thu Apr 24 17:30:00 2014 UTC

# Line 54 | Line 54 | namespace OpenMD {
54  
55   namespace OpenMD {
56  
57 –  /**
58 –   * @class BondOrderParameter
59 –   * @brief Bond Order Parameter
60 –   *
61 –   * Computes orientational bond order parameters as outlined in:
62 –   *
63 –   *   "Bond-orientaional order in liquids and glasses," by
64 –   *    P. J. Steinhart, D. R. Nelson, and M. Ronchetti,
65 –   *    Phys. Rev. B, 28, 784 (1983).
66 –   *
67 –   * A somewhat more useful reference which has formulae for these
68 –   * order parameters for individual atoms is:
69 –   *
70 –   *   "Numerical calculation of the rate of crystal nucleation in a
71 –   *    Lennard-Jones system at moderate undercooling," by Pieter Rein
72 –   *    ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel,
73 –   *    J. Chem. Phys. 104, pp. 9932-9947 (1996).
74 –   *
75 –   * Note that this version uses a single cutoff radius to decide
76 –   * membership in the list of neighbors, and does not have use a
77 –   * distance-dependent weighting as used in the second reference
78 –   * above.
79 –   *
80 –   * The selection script can be utilized to look at specific types of
81 –   * central atoms.  A dynamic selector can also be utilized.  By
82 –   * default, this class computes the \f[ Q_{l} \f] and
83 –   * \f[ \hat{W}_{l} \f] parameters up to \f[ l = 12 \f].  The
84 –   * completed configurational averages of these values as well as the
85 –   * distributions of atomic \f[ q_{l} \f] and \f[ \hat{w}_{l} \f]
86 –   * values are then placed in .boq and .bow files.
87 –   */
57    class BOPofR : public StaticAnalyser{
58    public:
59      BOPofR(SimInfo* info, const std::string& filename,
60 <                       const std::string& sele, double rCut, int nbins, RealType len);
60 >           const std::string& sele, double rCut, int nbins, RealType len);
61      
62      virtual ~BOPofR();
63      virtual void process();
64      
65 <  private:
65 >  protected:
66      virtual void initializeHistogram();
67      virtual void collectHistogram(std::vector<RealType> q,
68 <                                  std::vector<ComplexType> what, RealType distCOM);    
69 <    void writeOrderParameter();
68 >                                  std::vector<ComplexType> what,
69 >                                  RealType distCOM) = 0;
70 >    virtual void writeOrderParameter() = 0;
71  
72      Snapshot* currentSnapshot_;
73      std::string selectionScript_;
# Line 116 | Line 86 | namespace OpenMD {
86      std::map<std::pair<int,int>,std::vector<RealType> > w3j;
87    
88      std::vector<int> RCount_;
89 <    std::vector<int>  WofR_;
89 >    std::vector<int> WofR_;
90      std::vector<int> QofR_;
91    };
92 +
93 +
94 +  class IcosahedralOfR : public BOPofR {
95 +  public:
96 +    IcosahedralOfR(SimInfo* info, const std::string& filename,
97 +                   const std::string& sele, double rCut, int nbins,
98 +                   RealType len);
99 +
100 +    virtual void collectHistogram(std::vector<RealType> q,
101 +                                  std::vector<ComplexType> what,
102 +                                  RealType distCOM);
103 +    virtual void writeOrderParameter();
104 +  };
105 +
106 +  class FCCOfR : public BOPofR {
107 +  public:
108 +    FCCOfR(SimInfo* info, const std::string& filename,
109 +           const std::string& sele, double rCut, int nbins, RealType len);
110 +
111 +    virtual void collectHistogram(std::vector<RealType> q,
112 +                                  std::vector<ComplexType> what,
113 +                                  RealType distCOM);
114 +    virtual void writeOrderParameter();
115 +  };  
116   }
117  
118   #endif

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