/* -*- 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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing author: Lars Pastewka (University of Freiburg)
------------------------------------------------------------------------- */

#if defined(LMP_HAS_PNETCDF)

#ifdef DUMP_CLASS
// clang-format off
DumpStyle(netcdf/mpiio,DumpNetCDFMPIIO);
// clang-format on
#else

#ifndef LMP_DUMP_NETCDF_MPIIO_H
#define LMP_DUMP_NETCDF_MPIIO_H

#include "dump_custom.h"

namespace LAMMPS_NS {

class DumpNetCDFMPIIO : public DumpCustom {
 public:
  DumpNetCDFMPIIO(class LAMMPS *, int, char **);
  ~DumpNetCDFMPIIO() override;
  void write() override;

 private:
  static constexpr int NC_MPIIO_FIELD_NAME_MAX = 100;
  static constexpr int DUMP_NC_MPIIO_MAX_DIMS = 100;

  // per-atoms quantities (positions, velocities, etc.)
  struct nc_perat_t {
    int dims;                              // number of dimensions
    int field[DUMP_NC_MPIIO_MAX_DIMS];     // field indices corresponding to the dim.
    char name[NC_MPIIO_FIELD_NAME_MAX];    // field name
    int var;                               // NetCDF variable
    int quantity;                          // type of the quantity
  };

  int framei;    // current frame index
  int blocki;    // current block index
  int ndata;     // number of data blocks to expect

  bigint ntotalgr;    // # of atoms

  int n_perat;          // # of netcdf per-atom properties
  nc_perat_t *perat;    // per-atom properties

  int *thermovar;    // NetCDF variables for thermo output

  int type_nc_real;    // netcdf type to use for real variables: float or double
  bool thermo;         // write thermo output to netcdf file
  bool thermo_warn;    // warn (once) that thermo output is on incompatible step

  bigint n_buffer;          // size of buffer
  bigint *int_buffer;       // buffer for passing data to netcdf
  double *double_buffer;    // buffer for passing data to netcdf

  int ncid;

  int frame_dim;
  int vector_dim[DUMP_NC_MPIIO_MAX_DIMS];
  int atom_dim;
  int cell_spatial_dim;
  int cell_angular_dim;
  int label_dim;

  int spatial_var;
  int cell_spatial_var;
  int cell_angular_var;

  int time_var;
  int cell_origin_var;
  int cell_lengths_var;
  int cell_angles_var;

  void openfile() override;
  void closefile();
  void write_time_and_cell();
  void write_data(int, double *) override;
  void write_prmtop();

  int modify_param(int, char **) override;

  void ncerr(int, const char *, int);
};

}    // namespace LAMMPS_NS

#endif
#endif
#endif /* defined(LMP_HAS_PNETCDF) */
