File: compute_displace_atom.h

package info (click to toggle)
lammps 0~20140523.gite5e877d-1
  • links: PTS, VCS
  • area: main
  • in suites: jessie, jessie-kfreebsd
  • size: 193,012 kB
  • ctags: 48,147
  • sloc: cpp: 458,874; python: 21,769; fortran: 16,023; ansic: 12,503; perl: 3,687; sh: 3,221; makefile: 1,366; f90: 1,177; xml: 788; objc: 238; lisp: 169; tcl: 61; csh: 16; awk: 14
file content (59 lines) | stat: -rw-r--r-- 1,448 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifdef COMPUTE_CLASS

ComputeStyle(displace/atom,ComputeDisplaceAtom)

#else

#ifndef LMP_COMPUTE_DISPLACE_ATOM_H
#define LMP_COMPUTE_DISPLACE_ATOM_H

#include "compute.h"

namespace LAMMPS_NS {

class ComputeDisplaceAtom : public Compute {
 public:
  ComputeDisplaceAtom(class LAMMPS *, int, char **);
  ~ComputeDisplaceAtom();
  void init();
  void compute_peratom();
  double memory_usage();

 private:
  int nmax;
  double **displace;
  char *id_fix;
  class FixStore *fix;
};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Could not find compute displace/atom fix ID

Self-explanatory.

*/