/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov 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(body,AtomVecBody); // clang-format on #else #ifndef LMP_ATOM_VEC_BODY_H #define LMP_ATOM_VEC_BODY_H #include "atom_vec.h" namespace LAMMPS_NS { class AtomVecBody : public AtomVec { public: class Body *bptr; struct Bonus { double quat[4]; double inertia[3]; int ninteger, ndouble; int iindex, dindex; int *ivalue; double *dvalue; int ilocal; }; struct Bonus *bonus; AtomVecBody(class LAMMPS *); ~AtomVecBody(); void process_args(int, char **); void grow_pointers(); void copy_bonus(int, int, int); void clear_bonus(); int pack_comm_bonus(int, int *, double *); void unpack_comm_bonus(int, int, double *); int pack_border_bonus(int, int *, double *); int unpack_border_bonus(int, int, double *); int pack_exchange_bonus(int, double *); int unpack_exchange_bonus(int, double *); int size_restart_bonus(); int pack_restart_bonus(int, double *); int unpack_restart_bonus(int, double *); void data_body(int, int, int, int *, double *); double memory_usage_bonus(); void create_atom_post(int); void data_atom_post(int); void pack_data_pre(int); void pack_data_post(int); int pack_data_bonus(double *, int); void write_data_bonus(FILE *, int, double *, int); // methods used by other classes to query/set body info double radius_body(int, int, int *, double *); void set_quat(int, double *); int nlocal_bonus; private: int *body; double *rmass, *radius; double **angmom; int nghost_bonus, nmax_bonus; int intdoubleratio; // sizeof(double) / sizeof(int) int body_flag; MyPoolChunk *icp; MyPoolChunk *dcp; void grow_bonus(); void copy_bonus_all(int, int); // check(int); }; } // namespace LAMMPS_NS #endif #endif /* ERROR/WARNING messages: E: Internal error in atom_style body This error should not occur. Contact the developers. E: Invalid atom_style body command No body style argument was provided. E: Unrecognized body style The choice of body style is unknown. E: Per-processor system is too big The number of owned atoms plus ghost atoms on a single processor must fit in 32-bit integer. E: Invalid atom type in Atoms section of data file Atom types must range from 1 to specified # of types. E: Invalid density in Atoms section of data file Density value cannot be <= 0.0. E: Assigning body parameters to non-body atom Self-explanatory. E: Assigning quat to non-body atom Self-explanatory. */