/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #ifdef ATOM_CLASS // clang-format off AtomStyle(tri,AtomVecTri); // clang-format on #else #ifndef LMP_ATOM_VEC_TRI_H #define LMP_ATOM_VEC_TRI_H #include "atom_vec.h" namespace LAMMPS_NS { class AtomVecTri : public AtomVec { public: struct Bonus { double quat[4]; double c1[3], c2[3], c3[3]; double inertia[3]; int ilocal; }; struct Bonus *bonus; AtomVecTri(class LAMMPS *); ~AtomVecTri() override; void init() override; void grow_pointers() override; void copy_bonus(int, int, int) override; void clear_bonus() override; int pack_comm_bonus(int, int *, double *) override; void unpack_comm_bonus(int, int, double *) override; int pack_border_bonus(int, int *, double *) override; int unpack_border_bonus(int, int, double *) override; int pack_exchange_bonus(int, double *) override; int unpack_exchange_bonus(int, double *) override; int size_restart_bonus() override; int pack_restart_bonus(int, double *) override; int unpack_restart_bonus(int, double *) override; void data_atom_bonus(int, const std::vector &) override; double memory_usage_bonus() override; void create_atom_post(int) override; void data_atom_post(int) override; void pack_data_pre(int) override; void pack_data_post(int) override; int pack_data_bonus(double *, int) override; void write_data_bonus(FILE *, int, double *, int) override; // unique to AtomVecTri void set_equilateral(int, double); int nlocal_bonus; private: int *tri; double *radius, *rmass; double **omega, **angmom; int nghost_bonus, nmax_bonus; int tri_flag; double rmass_one; void grow_bonus(); void copy_bonus_all(int, int); }; } // namespace LAMMPS_NS #endif #endif