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(coul/long/soft,PairCoulLongSoft);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_PAIR_COUL_LONG_SOFT_H
21 #define LMP_PAIR_COUL_LONG_SOFT_H
22 
23 #include "pair.h"
24 
25 namespace LAMMPS_NS {
26 
27 class PairCoulLongSoft : public Pair {
28  public:
29   PairCoulLongSoft(class LAMMPS *);
30   virtual ~PairCoulLongSoft();
31   virtual void compute(int, int);
32   virtual void settings(int, char **);
33   void coeff(int, char **);
34   virtual void init_style();
35   double init_one(int, int);
36   void write_restart(FILE *);
37   void read_restart(FILE *);
38   virtual void write_restart_settings(FILE *);
39   virtual void read_restart_settings(FILE *);
40   virtual double single(int, int, int, int, double, double, double, double &);
41   virtual void *extract(const char *, int &);
42 
43  protected:
44   double cut_coul, cut_coulsq;
45   double **scale;
46   double **lambda;
47   double nlambda, alphac;
48   double **lam1, **lam2;
49   double qdist;    // TIP4P distance O to negative charge (compatibility of cutoffs)
50   double g_ewald;
51 
52   void allocate();
53 };
54 
55 }    // namespace LAMMPS_NS
56 
57 #endif
58 #endif
59 
60 /* ERROR/WARNING messages:
61 
62 E: Illegal ... command
63 
64 Self-explanatory.  Check the input script syntax and compare to the
65 documentation for the command.  You can use -echo screen as a
66 command-line option when running LAMMPS to see the offending line.
67 
68 E: Incorrect args for pair coefficients
69 
70 Self-explanatory.  Check the input script or data file.
71 
72 E: Pair style lj/cut/coul/long requires atom attribute q
73 
74 The atom style defined does not have this attribute.
75 
76 E: Pair style requires a KSpace style
77 
78 No kspace style is defined.
79 
80 */
81