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 #ifdef PAIR_CLASS
15 // clang-format off
16 PairStyle(lj/cut/coul/dsf,PairLJCutCoulDSF);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_PAIR_LJ_CUT_COUL_DSF_H
21 #define LMP_PAIR_LJ_CUT_COUL_DSF_H
22 
23 #include "pair.h"
24 
25 namespace LAMMPS_NS {
26 
27 class PairLJCutCoulDSF : public Pair {
28  public:
29   PairLJCutCoulDSF(class LAMMPS *);
30   ~PairLJCutCoulDSF();
31   void compute(int, int);
32   void settings(int, char **);
33   void coeff(int, char **);
34   virtual void init_style();
35   virtual double init_one(int, int);
36   void write_restart(FILE *);
37   void read_restart(FILE *);
38   void write_restart_settings(FILE *);
39   void read_restart_settings(FILE *);
40   double single(int, int, int, int, double, double, double, double &);
41   void *extract(const char *, int &);
42 
43  protected:
44   double cut_lj_global;
45   double **cut_lj, **cut_ljsq;
46   double **epsilon, **sigma;
47   double **lj1, **lj2, **lj3, **lj4, **offset;
48 
49   double cut_coul, cut_coulsq;
50   double alpha;
51   double f_shift, e_shift;
52 
53   virtual void allocate();
54 };
55 
56 }    // namespace LAMMPS_NS
57 
58 #endif
59 #endif
60 
61 /* ERROR/WARNING messages:
62 
63 E: Illegal ... command
64 
65 Self-explanatory.  Check the input script syntax and compare to the
66 documentation for the command.  You can use -echo screen as a
67 command-line option when running LAMMPS to see the offending line.
68 
69 E: Incorrect args for pair coefficients
70 
71 Self-explanatory.  Check the input script or data file.
72 
73 E: Pair style lj/cut/coul/dsf requires atom attribute q
74 
75 The atom style defined does not have these attributes.
76 
77 */
78