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Comparing trunk/src/applications/staticProps/BOPofR.hpp (file contents):
Revision 1878 by jmichalk, Wed Aug 22 18:43:27 2012 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41   *  Created by J. Daniel Gezelter on 09/26/06
# Line 64 | Line 64 | namespace OpenMD {
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 order
68 <   * parameters for individual atoms is:
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
72 <   *    Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel,
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
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 above.
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 default,
82 <   * this class computes the Q_{l} and \hat{W}_{l} parameters up to l = 12.
83 <   * The completed configurational averages of these values as
84 <   * well as the distributions of atomic q_{l} and \hat{w}_{l} values
85 <   * are then placed in .boq and .bow files.
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     */
88    class BOPofR : public StaticAnalyser{
89    public:
# Line 106 | Line 108 | namespace OpenMD {
108      static const int lMax_ = 6;
109      int frameCounter_;
110      int nBins_;
111 <        RealType len_;
112 <        RealType deltaR_;
111 >    RealType len_;
112 >    RealType deltaR_;
113      
114      std::map<std::pair<int,int>,int> m2Min;
115      std::map<std::pair<int,int>,int> m2Max;

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