1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 /* ----------------------------------------------------------------------
14    Contributing authors: Eugen Rozic (University College London)
15 ------------------------------------------------------------------------- */
16 
17 #ifdef PAIR_CLASS
18 // clang-format off
19 PairStyle(cosine/squared, PairCosineSquared);
20 // clang-format on
21 #else
22 
23 #ifndef LMP_PAIR_LJ_COS_SQ_H
24 #define LMP_PAIR_LJ_COS_SQ_H
25 
26 #include "pair.h"
27 
28 namespace LAMMPS_NS {
29 
30 class PairCosineSquared : public Pair {
31  public:
32   PairCosineSquared(class LAMMPS *);
33   virtual ~PairCosineSquared();
34   void settings(int, char **);
35   void coeff(int, char **);
36   // void init_style();
37   double init_one(int, int);
38   void modify_params(int, char **);
39   void write_restart(FILE *);
40   void read_restart(FILE *);
41   void write_restart_settings(FILE *);
42   void read_restart_settings(FILE *);
43   void write_data(FILE *);
44   void write_data_all(FILE *);
45   virtual void compute(int, int);
46   double single(int, int, int, int, double, double, double, double &);
47   // void *extract(const char *, int &);
48 
49   /* RESPA stuff not implemented...
50   void compute_inner();
51   void compute_middle();
52   void compute_outer(int, int);
53 */
54 
55  protected:
56   double cut_global;
57   double **epsilon, **sigma, **w, **cut;
58   int **wcaflag;
59   double **lj12_e, **lj6_e, **lj12_f, **lj6_f;
60 
61   virtual void allocate();
62 };
63 
64 }    // namespace LAMMPS_NS
65 
66 #endif
67 #endif
68 
69 /* ERROR/WARNING messages:
70 
71 E: Illegal ... command
72 
73 Self-explanatory.  Check the input script syntax and compare to the
74 documentation for the command.  You can use -echo screen as a
75 command-line option when running LAMMPS to see the offending line.
76 
77 E: Incorrect args for pair coefficients
78 
79 Self-explanatory.  Check the input script or data file.
80 
81 E: Mixing not supported in pair_style cosine/squared
82 
83 Self-explanatory. All coefficients need to be specified explicitly.
84 
85 E: pair_modify mix not supported for pair_style cosine/squared
86 
87 Same as above, only when calling "pair_modify" command
88 
89 W: pair_modify shift/tail is meaningless for pair_style cosine/squared
90 
91 This style by definition gets to zero at cutoff distance, so there is nothing
92 to shift and there is no tail contribution
93 
94 W: Cosine/squared set to WCA only (cutoff = sigma)
95 
96 If cutoff is equal to sigma (minimum) then this pair style basically
97 degenerates/reverts to only WCA. This is for convenience.
98 
99 */
100