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