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

/* -*- 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 BOND_CLASS

BondStyle(table,BondTable)

#else

#ifndef LMP_BOND_TABLE_H
#define LMP_BOND_TABLE_H

#include "bond.h"

namespace LAMMPS_NS {

class BondTable : public Bond {
 public:
  BondTable(class LAMMPS *);
  virtual ~BondTable();
  virtual void compute(int, int);
  void settings(int, char **);
  void coeff(int, char **);
  double equilibrium_distance(int);
  void write_restart(FILE *);
  void read_restart(FILE *);
  void write_restart_settings(FILE *);
  void read_restart_settings(FILE *);
  double single(int, double, int, int, double &);

 protected:
  int tabstyle,tablength;
  double *r0;

  struct Table {
    int ninput,fpflag;
    double fplo,fphi,r0;
    double lo,hi;
    double *rfile,*efile,*ffile;
    double *e2file,*f2file;
    double delta,invdelta,deltasq6;
    double *r,*e,*de,*f,*df,*e2,*f2;
  };

  int ntables;
  Table *tables;
  int *tabindex;

  void allocate();
  void null_table(Table *);
  void free_table(Table *);
  void read_table(Table *, char *, char *);
  void bcast_table(Table *);
  void spline_table(Table *);
  void compute_table(Table *);

  void param_extract(Table *, char *);
  void spline(double *, double *, int, double, double, double *);
  double splint(double *, double *, double *, int, double);

  void uf_lookup(int, double, double &, double &);
  void u_lookup(int, double, double &);
};

}

#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: Unknown table style in bond style table

Self-explanatory.

E: Illegal number of bond table entries

There must be at least 2 table entries.

E: Invalid bond table length

Length must be 2 or greater.

E: Bond table values are not increasing

The values in the tabulated file must be monotonically increasing.

E: Cannot open file %s

The specified file cannot be opened.  Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.

E: Did not find keyword in table file

Keyword used in pair_coeff command was not found in table file.

E: Premature end of file in bond table

UNDOCUMENTED

W: %d of %d force values in table are inconsistent with -dE/dr.\n  Should only be flagged at inflection points

UNDOCUMENTED

W: %d of %d lines in table were incomplete or could not be parsed completely

UNDOCUMENTED

E: Invalid keyword in bond table parameters

Self-explanatory.

E: Bond table parameters did not set N

List of bond table parameters must include N setting.

E: Illegal bond in bond style table

UNDOCUMENTED

E: Bond length < table inner cutoff: type %d length %g

UNDOCUMENTED

E: Bond length > table outer cutoff: type %d length %g

UNDOCUMENTED

*/