1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifdef COMPUTE_CLASS
15 // clang-format off
16 ComputeStyle(hexorder/atom,ComputeHexOrderAtom);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_COMPUTE_HEXORDER_ATOM_H
21 #define LMP_COMPUTE_HEXORDER_ATOM_H
22 
23 #include "compute.h"
24 
25 namespace LAMMPS_NS {
26 
27 class ComputeHexOrderAtom : public Compute {
28  public:
29   ComputeHexOrderAtom(class LAMMPS *, int, char **);
30   ~ComputeHexOrderAtom();
31   void init();
32   void init_list(int, class NeighList *);
33   void compute_peratom();
34   double memory_usage();
35 
36  private:
37   int nmax, maxneigh, ncol, nnn, ndegree;
38   double cutsq;
39   class NeighList *list;
40   double *distsq;
41   int *nearest;
42 
43   double **qnarray;
44 
45   void calc_qn_complex(double, double, double &, double &);
46   void calc_qn_trig(double, double, double &, double &);
47   void select2(int, int, double *, int *);
48 };
49 
50 }    // namespace LAMMPS_NS
51 
52 #endif
53 #endif
54 
55 /* ERROR/WARNING messages:
56 
57 E: Illegal ... command
58 
59 Self-explanatory.  Check the input script syntax and compare to the
60 documentation for the command.  You can use -echo screen as a
61 command-line option when running LAMMPS to see the offending line.
62 
63 E: Compute hexorder/atom requires a pair style be defined
64 
65 Self-explanatory.
66 
67 E: Compute hexorder/atom cutoff is longer than pairwise cutoff
68 
69 Cannot compute order parameter beyond cutoff.
70 
71 W: More than one compute hexorder/atom
72 
73 It is not efficient to use compute hexorder/atom more than once.
74 
75 */
76