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 DIHEDRAL_CLASS
15 // clang-format off
16 DihedralStyle(spherical,DihedralSpherical);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_DIHEDRAL_SPHERICAL_H
21 #define LMP_DIHEDRAL_SPHERICAL_H
22 
23 #include "dihedral.h"
24 
25 namespace LAMMPS_NS {
26 
27 class DihedralSpherical : public Dihedral {
28  public:
29   DihedralSpherical(class LAMMPS *);
30   virtual ~DihedralSpherical();
31   virtual void compute(int, int);
32   double CalcGeneralizedForces(int, double, double, double, double *, double *, double *);
33   void coeff(int, char **);
34   void write_restart(FILE *);
35   void read_restart(FILE *);
36   void write_data(FILE *);
37 
38  protected:
39   int *nterms;
40   double **Ccoeff;
41   double **phi_mult;
42   double **phi_shift;
43   double **phi_offset;
44   double **theta1_mult;
45   double **theta1_shift;
46   double **theta1_offset;
47   double **theta2_mult;
48   double **theta2_shift;
49   double **theta2_offset;
50 
51   void allocate();
52 };
53 
54 }    // namespace LAMMPS_NS
55 
56 #endif
57 #endif
58