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
162

/* -*- 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(multi/lucy/rx,PairMultiLucyRX)

#else

#ifndef LMP_PAIR_MULTI_LUCY_RX_H
#define LMP_PAIR_MULTI_LUCY_RX_H

#include "pair.h"

namespace LAMMPS_NS {

class PairMultiLucyRX : public Pair {
 public:
  PairMultiLucyRX(class LAMMPS *);
  virtual ~PairMultiLucyRX();

  virtual void compute(int, int);
  virtual void settings(int, char **);
  void coeff(int, char **);
  double init_one(int, int);
  void write_restart(FILE *);
  void read_restart(FILE *);
  void write_restart_settings(FILE *);
  void read_restart_settings(FILE *);
  virtual int pack_forward_comm(int, int *, double *, int, int *);
  virtual void unpack_forward_comm(int, int, double *);
  virtual int pack_reverse_comm(int, int, double *);
  virtual void unpack_reverse_comm(int, int *, double *);
  void computeLocalDensity();
  double rho_0;


 protected:
  enum{LOOKUP,LINEAR};

  int nmax;

  int tabstyle,tablength;
  struct Table {
    int ninput,rflag,fpflag,match;
    double rlo,rhi,fplo,fphi,cut;
    double *rfile,*efile,*ffile;
    double *e2file,*f2file;
    double innersq,delta,invdelta,deltasq6;
    double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
  };
  int ntables;
  Table *tables;

  int **tabindex;

  virtual void allocate();
  void read_table(Table *, char *, char *);
  void param_extract(Table *, char *);
  void bcast_table(Table *);
  void spline_table(Table *);
  void compute_table(Table *);
  void null_table(Table *);
  void free_table(Table *);
  void spline(double *, double *, int, double, double, double *);
  double splint(double *, double *, double *, int, double);

  int nspecies;
  char *site1, *site2;
  int isite1, isite2;
  void getMixingWeights(int, double &, double &, double &, double &);
  bool fractionalWeighting;

};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso)

Self-explanatory

E: Density < table inner cutoff

The local density inner is smaller than the inner cutoff

E: Density > table inner cutoff

The local density inner is greater than the inner cutoff

E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx

Self-explanatory

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 pair_style command

Self-explanatory

E: Illegal number of pair table entries

There must be at least 2 table entries.

E: Illegal pair_coeff command

All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.

E: PairMultiLucyRX requires a fix rx command

The fix rx command must come before the pair style command in the input file

E:  There are no rx species specified

There must be at least one species specified through the fix rx command

E: Invalid pair table length

Length of read-in pair table is invalid

E: All pair coeffs are not set

All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.

E: Cannot open file %s

The specified file cannot be opened.  Check that the path and name are
correct.

E: Did not find keyword in table file

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

E: Invalid keyword in pair table parameters

Keyword used in list of table parameters is not recognized.

E: Pair table parameters did not set N

List of pair table parameters must include N setting.

*/