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 ATOM_CLASS
15 // clang-format off
16 AtomStyle(molecular,AtomVecMolecular);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_ATOM_VEC_MOLECULAR_H
21 #define LMP_ATOM_VEC_MOLECULAR_H
22 
23 #include "atom_vec.h"
24 
25 namespace LAMMPS_NS {
26 
27 class AtomVecMolecular : public AtomVec {
28  public:
29   AtomVecMolecular(class LAMMPS *);
30   ~AtomVecMolecular();
31 
32   void grow_pointers();
33   void pack_restart_pre(int);
34   void pack_restart_post(int);
35   void unpack_restart_init(int);
36   void data_atom_post(int);
37 
38  private:
39   int *num_bond, *num_angle, *num_dihedral, *num_improper;
40   int **bond_type, **angle_type, **dihedral_type, **improper_type;
41   int **nspecial;
42 
43   int any_bond_negative, any_angle_negative, any_dihedral_negative, any_improper_negative;
44   int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom;
45   int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative;
46 };
47 
48 }    // namespace LAMMPS_NS
49 
50 #endif
51 #endif
52 
53 /* ERROR/WARNING messages:
54 
55 */
56