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 ANGLE_CLASS
15 // clang-format off
16 AngleStyle(class2/p6,AngleClass2P6);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_ANGLE_CLASS2_P6_H
21 #define LMP_ANGLE_CLASS2_P6_H
22 
23 #include "angle.h"
24 
25 namespace LAMMPS_NS {
26 
27 class AngleClass2P6 : public Angle {
28  public:
29   AngleClass2P6(class LAMMPS *);
30   virtual ~AngleClass2P6();
31   virtual void compute(int, int);
32   void coeff(int, char **);
33   double equilibrium_angle(int);
34   void write_restart(FILE *);
35   void read_restart(FILE *);
36   void write_data(FILE *);
37   double single(int, int, int, int);
38 
39  protected:
40   double *theta0, *k2, *k3, *k4, *k5, *k6;
41   double *bb_k, *bb_r1, *bb_r2;
42   double *ba_k1, *ba_k2, *ba_r1, *ba_r2;
43   int *setflag_a, *setflag_bb, *setflag_ba;
44 
45   void allocate();
46 };
47 
48 }    // namespace LAMMPS_NS
49 
50 #endif
51 #endif
52 
53 /* ERROR/WARNING messages:
54 
55 E: Incorrect args for angle coefficients
56 
57 Self-explanatory.  Check the input script or data file.
58 
59 */
60