/* -*- 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(adf,ComputeADF);
// clang-format on
#else

#ifndef LMP_COMPUTE_ADF_H
#define LMP_COMPUTE_ADF_H

#include "compute.h"

namespace LAMMPS_NS {

class ComputeADF : public Compute {
 public:
  ComputeADF(class LAMMPS *, int, char **);
  ~ComputeADF();
  void init();
  void init_list(int, class NeighList *);
  void compute_array();

 private:
  int nbin;                    // # of adf bins
  int ntriples;                // # of adf triples
  double deltax, deltaxinv;    // bin width and inverse-width
  int *ilo, *ihi, *jlo, *jhi, *klo, *khi;
  double **hist;       // histogram bins
  double **histall;    // summed histogram bins across all procs

  double *rcutinnerj, *rcutinnerk;    // list of inner cutoffs
  double *rcutouterj, *rcutouterk;    // list of outer cutoffs

  class NeighList *list;    // full neighbor list

  int *iatomcount;                   // local number of central atoms
  int *iatomcountall;                // total number of central atoms
  int **iatomflag;                   // 1 if type is central atom in ADF
  int *maxjatom, *maxkatom;          // allocated size jatom, katom neighlist
  int *numjatom, *numkatom;          // actual size of jatom, katom neighlist
  int **neighjatom, **neighkatom;    // list of short neighbor lists
  int **jatomflag, **katomflag;      // 1 if type is neighbor atom in ADF

  int *maxjkatom;          // allocated size short neighlist
  int *numjkatom;          // actual size of short neighlist
  int **neighjkatom;       // list of short neighbor lists
  int **bothjkatom;        // 1 if atom is in both jatom and katom lists
  double ***delrjkatom;    // list of 4-vectors: delx, dely, delx, and 1/r

  double rad2deg;        // conversion factor from radians to degrees
  int ordinate_style;    // DEGREE, RADIAN, or COSINE
  int cutflag;           // 1 if at least one outer cutoff specified
};

}    // namespace LAMMPS_NS

#endif
#endif

/* ERROR/WARNING messages:

E: Illegal ... command

Self-explanatory.  Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Compute adf requires a pair style be defined or outer cutoff specified

Self-explanatory.

E: Compute adf cutoff exceeds ghost atom range - use comm_modify cutoff command

Self-explanatary.

*/
