lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161

/* -*- c++ -*- ----------------------------------------------------------
   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 FIX_CLASS

FixStyle(wall/gran,FixWallGran)

#else

#ifndef LMP_FIX_WALL_GRAN_H
#define LMP_FIX_WALL_GRAN_H

#include "fix.h"

namespace LAMMPS_NS {

class FixWallGran : public Fix {
 public:
  FixWallGran(class LAMMPS *, int, char **);
  virtual ~FixWallGran();
  int setmask();
  virtual void init();
  void setup(int);
  virtual void post_force(int);
  virtual void post_force_respa(int, int, int);

  virtual double memory_usage();
  virtual void grow_arrays(int);
  virtual void copy_arrays(int, int, int);
  virtual void set_arrays(int);
  virtual int pack_exchange(int, double *);
  virtual int unpack_exchange(int, double *);
  virtual int pack_restart(int, double *);
  virtual void unpack_restart(int, int);
  virtual int size_restart(int);
  virtual int maxsize_restart();
  void reset_dt();

  void hooke(double, double, double, double, double *, double *,
             double *, double *, double *, double, double, double*);
  void hooke_history(double, double, double, double, double *,
                     double *, double *, double *, double *, double,
                     double, double *, double *);
  void hertz_history(double, double, double, double, double *,
                     double, double *, double *, double *, double *,
                     double, double, double *, double *);
  void granular(double, double, double, double, double *, double,
                double *, double *, double *, double *, double,
                double, double *, double *);

  double pulloff_distance(double);

 protected:
  int wallstyle,wiggle,wshear,axis;
  int pairstyle,nlevels_respa;
  bigint time_origin;
  double kn,kt,gamman,gammat,xmu;

  // for granular model choices
  int normal_model, damping_model;
  int tangential_model, roll_model, twist_model;

  // history flags
  int normal_history, tangential_history, roll_history, twist_history;

  // indices of history entries
  int normal_history_index;
  int tangential_history_index;
  int roll_history_index;
  int twist_history_index;

  // material coefficients
  double Emod, poiss, Gmod;

  // contact model coefficients
  double normal_coeffs[4];
  double tangential_coeffs[3];
  double roll_coeffs[3];
  double twist_coeffs[3];

  double lo,hi,cylradius;
  double amplitude,period,omega,vshear;
  double dt;
  char *idregion;

  int use_history;       // if particle/wall interaction stores history
  int history_update;    // flag for whether shear history is updated
  int size_history;      // # of shear history values per contact

  // shear history for single contact per particle

  double **history_one;

  // rigid body masses for use in granular interactions

  class Fix *fix_rigid;    // ptr to rigid body fix, NULL if none
  double *mass_rigid;      // rigid mass for owned+ghost atoms
  int nmax;                // allocated size of mass_rigid

  // store particle interactions

  int store;
};

}

#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: Fix wall/gran requires atom style sphere

Self-explanatory.

E: Invalid fix wall/gran interaction style

UNDOCUMENTED

E: Cannot use wall in periodic dimension

Self-explanatory.

E: Cannot wiggle and shear fix wall/gran

Cannot specify both options at the same time.

E: Invalid wiggle direction for fix wall/gran

Self-explanatory.

E: Invalid shear direction for fix wall/gran

Self-explanatory.

E: Cannot wiggle or shear with fix wall/gran/region

UNDOCUMENTED

U: Fix wall/gran is incompatible with Pair style

Must use a granular pair style to define the parameters needed for
this fix.

*/