107 lines
3.1 KiB
C++
107 lines
3.1 KiB
C++
/* -*- 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
/* ----------------------------------------------------------------------
|
|
Contributing author: Lars Pastewka (University of Freiburg)
|
|
------------------------------------------------------------------------- */
|
|
|
|
#if defined(LMP_HAS_NETCDF)
|
|
|
|
#ifdef DUMP_CLASS
|
|
// clang-format off
|
|
DumpStyle(netcdf,DumpNetCDF);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_DUMP_NETCDF_H
|
|
#define LMP_DUMP_NETCDFC_H
|
|
|
|
#include "dump_custom.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
namespace NetCDFUnits {enum Quantity : int;} // forward declaration
|
|
|
|
const int NC_FIELD_NAME_MAX = 100;
|
|
const int DUMP_NC_MAX_DIMS = 100;
|
|
|
|
class DumpNetCDF : public DumpCustom {
|
|
public:
|
|
DumpNetCDF(class LAMMPS *, int, char **);
|
|
virtual ~DumpNetCDF();
|
|
virtual void write();
|
|
|
|
private:
|
|
// per-atoms quantities (positions, velocities, etc.)
|
|
struct nc_perat_t {
|
|
int dims; // number of dimensions
|
|
int field[DUMP_NC_MAX_DIMS]; // field indices corresponding to the dim.
|
|
char name[NC_FIELD_NAME_MAX]; // field name
|
|
int var; // NetCDF variable
|
|
NetCDFUnits::Quantity quantity; // type of the quantity
|
|
|
|
bool constant; // is this property per file (not per frame)
|
|
int ndumped; // number of enties written for this prop.
|
|
};
|
|
|
|
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
|
|
|
|
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_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;
|
|
|
|
virtual void openfile();
|
|
void closefile();
|
|
virtual void write_header(bigint);
|
|
virtual void write_data(int, double *);
|
|
|
|
virtual int modify_param(int, char **);
|
|
|
|
void ncerr(int, const char *, int);
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|
|
#endif /* defined(LMP_HAS_NETCDF) */
|