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(gyration/chunk,ComputeGyrationChunk);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_COMPUTE_GYRATION_CHUNK_H
21 #define LMP_COMPUTE_GYRATION_CHUNK_H
22 
23 #include "compute.h"
24 
25 namespace LAMMPS_NS {
26 
27 class ComputeGyrationChunk : public Compute {
28  public:
29   ComputeGyrationChunk(class LAMMPS *, int, char **);
30   ~ComputeGyrationChunk();
31   void init();
32   void compute_vector();
33   void compute_array();
34 
35   void lock_enable();
36   void lock_disable();
37   int lock_length();
38   void lock(class Fix *, bigint, bigint);
39   void unlock(class Fix *);
40 
41   double memory_usage();
42 
43  private:
44   int nchunk, maxchunk;
45   char *idchunk;
46   class ComputeChunkAtom *cchunk;
47 
48   int tensor;
49 
50   double *massproc, *masstotal;
51   double **com, **comall;
52   double *rg, *rgall;
53   double **rgt, **rgtall;
54 
55   void com_chunk();
56   void allocate();
57 };
58 
59 }    // namespace LAMMPS_NS
60 
61 #endif
62 #endif
63 
64 /* ERROR/WARNING messages:
65 
66 E: Illegal ... command
67 
68 Self-explanatory.  Check the input script syntax and compare to the
69 documentation for the command.  You can use -echo screen as a
70 command-line option when running LAMMPS to see the offending line.
71 
72 E: Chunk/atom compute does not exist for compute gyration/chunk
73 
74 Self-explanatory.
75 
76 E: Compute gyration/chunk does not use chunk/atom compute
77 
78 The style of the specified compute is not chunk/atom.
79 
80 */
81