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lammps/src/USER-NETCDF/dump_netcdf.h
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dump_netcdf.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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
DumpStyle(netcdf,DumpNetCDF)
#else
#ifndef LMP_DUMP_NETCDF_H
#define LMP_DUMP_NETCDFC_H
#include "dump_custom.h"
namespace LAMMPS_NS {
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
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
bool double_precision; // write everything as double precision
bool thermo; // write thermo output to netcdf file
bigint n_buffer; // size of buffer
int *int_buffer; // buffer for passing data to netcdf
double *double_buffer; // buffer for passing data to netcdf
int ncid;
int frame_dim;
int spatial_dim;
int Voigt_dim;
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 *);
void write_prmtop();
virtual int modify_param(int, char **);
void ncerr(int, const char *, int);
};
}
#endif
#endif
#endif /* defined(LMP_HAS_NETCDF) */
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