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

/* -*- 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 PAIR_CLASS

PairStyle(dsmc,PairDSMC)

#else

#ifndef LMP_PAIR_DSMC_H
#define LMP_PAIR_DSMC_H

#include "pair.h"

namespace LAMMPS_NS {

class PairDSMC : public Pair {
 public:
  PairDSMC(class LAMMPS *);
  virtual ~PairDSMC();
  virtual void compute(int, int);
  virtual void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  double init_one(int, int);
  void write_restart(FILE *);
  void read_restart(FILE *);
  virtual void write_restart_settings(FILE *);
  virtual void read_restart_settings(FILE *);

 private:
  double cut_global;
  double **cut;
  double **sigma;

  double cellx;
  double celly;
  double cellz;
  int ncellsx;
  int ncellsy;
  int ncellsz;
  int total_ncells;
  int total_number_of_collisions;
  int recompute_vsigmamax_stride;
  int vsigmamax_samples;
  double T_ref;
  double kT_ref;
  double two_pi;
  double max_cell_size;

  int seed;
  int number_of_A;
  int number_of_B;
  int max_particle_list;

  class RanMars *random;

  int **particle_list;
  int **first;
  int **number;

  double **V_sigma_max;

  int max_particles;
  int *next_particle;

  int itype;
  int jtype;

  double imass;
  double jmass;
  double total_mass;
  double reduced_mass;
  double imass_tmass;
  double jmass_tmass;
  double vol;
  double weighting;

  void allocate();
  void recompute_V_sigma_max(int);
  double V_sigma(int, int);
  void scatter_random(int, int, int);
  int convert_double_to_equivalent_int(double);

  inline void subtract3d(const double *v1, const double *v2, double *v3) {
    v3[0] = v2[0] - v1[0];
    v3[1] = v2[1] - v1[1];
    v3[2] = v2[2] - v1[2];
  }

  inline double dot3d(const double *v1, const double *v2) {
    return( v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2] );
  }
};

}

#endif
#endif

/* ERROR/WARNING messages:

W: Pair dsmc: num_of_collisions > number_of_A

Collision model in DSMC is breaking down.

W: Pair dsmc: num_of_collisions > number_of_B

Collision model in DSMC is breaking down.

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: Incorrect args for pair coefficients

Self-explanatory.  Check the input script or data file.

E: Tried to convert a double to int, but input_double > INT_MAX

Self-explanatory.

*/