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(cnp/atom,ComputeCNPAtom);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_COMPUTE_CNP_ATOM_H
21 #define LMP_COMPUTE_CNP_ATOM_H
22 
23 #include "compute.h"
24 
25 namespace LAMMPS_NS {
26 
27 class ComputeCNPAtom : public Compute {
28  public:
29   ComputeCNPAtom(class LAMMPS *, int, char **);
30   ~ComputeCNPAtom();
31   void init();
32   void init_list(int, class NeighList *);
33   void compute_peratom();
34   double memory_usage();
35 
36  private:
37   //revise
38   int nmax;
39   double cutsq;
40   class NeighList *list;
41   int **nearest;
42   int *nnearest;
43   double *cnpv;
44   //  int nmax;
45   //  double cutsq;
46   //  class NeighList *list;
47   //  int **nearest;
48   // int *nnearest;
49   //  double *pattern;
50 };
51 
52 }    // namespace LAMMPS_NS
53 
54 #endif
55 #endif
56 
57 /* ERROR/WARNING messages:
58 
59 E: Illegal ... command
60 
61 Self-explanatory.  Check the input script syntax and compare to the
62 documentation for the command.  You can use -echo screen as a
63 command-line option when running LAMMPS to see the offending line.
64 
65 E: Compute cnp/atom requires a pair style be defined
66 
67 Self-explanatory.
68 
69 E: Compute cnp/atom cutoff is longer than pairwise cutoff
70 
71 Self-explanatory.
72 
73 W: Compute cnp/atom cutoff may be too large to find ghost atom neighbors
74 
75 The neighbor cutoff used may not encompass enough ghost atoms
76 to perform this operation correctly.
77 
78 W: More than one compute cnp/atom defined
79 
80 It is not efficient to use compute cnp/atom more than once.
81 
82 W: Too many neighbors in CNP for %d atoms
83 
84 More than the maximum # of neighbors was found multiple times. This
85 was unexpected.
86 
87 W: Too many common neighbors in CNP %d times
88 
89 More than the maximum # of neighbors was found multiple times. This
90 was unexpected.
91 
92 */
93