/* -*- 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 COMPUTE_CLASS
// clang-format off
ComputeStyle(chunk/atom,ComputeChunkAtom);
// clang-format on
#else

#ifndef LMP_COMPUTE_CHUNK_ATOM_H
#define LMP_COMPUTE_CHUNK_ATOM_H

#include "compute.h"
#include <map>

namespace LAMMPS_NS {

class ComputeChunkAtom : public Compute {
 public:
  int nchunk, ncoord, compress, idsflag, lockcount;
  int computeflag;    // 1 if this compute invokes other computes
  double chunk_volume_scalar;
  double *chunk_volume_vec;
  double **coord;
  int *ichunk, *chunkID;

  ComputeChunkAtom(class LAMMPS *, int, char **);
  ~ComputeChunkAtom() override;
  void init() override;
  void setup() override;
  void compute_peratom() override;
  double compute_scalar() override;
  void set_arrays(int) override;
  double memory_usage() override;

  void lock(class Fix *, bigint, bigint) override;
  void unlock(class Fix *) override;
  int setup_chunks();
  void compute_ichunk();

 private:
  int which, binflag;
  int regionflag, nchunksetflag, nchunkflag, discard;
  int limit, limitstyle, limitfirst;
  int scaleflag, pbcflag;
  double xscale, yscale, zscale;
  int argindex;
  char *cfvid;

  // xyz spatial bins

  int ndim;
  int dim[3], originflag[3], nlayers[3];
  int minflag[3], maxflag[3];
  double origin[3], delta[3];
  double offset[3], invdelta[3];
  double minvalue[3], maxvalue[3];

  // spherical spatial bins

  double sorigin_user[3];
  double sorigin[3];
  double sradmin_user, sradmax_user;
  double sradmin, sradmax, sinvrad;
  int nsbin;

  // cylindrical spatial bins

  double corigin_user[3];
  double corigin[3];
  double cradmin_user, cradmax_user;
  double cradmin, cradmax, cinvrad;
  int cdim1, cdim2;
  int ncbin, ncplane;

  char *idregion;
  class Region *region;

  class Compute *cchunk;
  class Fix *fchunk;
  int vchunk;
  int maxvar;
  double *varatom;

  char *id_fix;
  class FixStorePeratom *fixstore;

  class Fix *lockfix;            // ptr to FixAveChunk that is locking out setups
                                 // null pointer if no lock currently in place
  bigint lockstart, lockstop;    // timesteps for start and stop of locking

  bigint invoked_setup;     // last timestep setup_chunks and nchunk calculated
  bigint invoked_ichunk;    // last timestep ichunk values calculated
  int nmax, nmaxint;
  double *chunk;

  int molcheck;                   // one-time check if all molecule atoms in chunk
  int *exclude;                   // 1 if atom is not assigned to any chunk
  std::map<tagint, int> *hash;    // store original chunks IDs before compression

  // callback function for ring communication

  static void idring(int, char *, void *);

  void assign_chunk_ids();
  void compress_chunk_ids();
  void check_molecules();
  int setup_xyz_bins();
  int setup_sphere_bins();
  int setup_cylinder_bins();
  void bin_volumes();
  void atom2bin1d();
  void atom2bin2d();
  void atom2bin3d();
  void atom2binsphere();
  void atom2bincylinder();
  void readdim(int, char **, int, int);
};

}    // namespace LAMMPS_NS

#endif
#endif