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lammps/src/USER-H5MD/dump_h5md.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: Pierre de Buyl (KU Leuven)
------------------------------------------------------------------------- */
#ifdef DUMP_CLASS
DumpStyle(h5md,DumpH5MD)
#else
#ifndef LMP_DUMP_H5MD_H
#define LMP_DUMP_H5MD_H
#include "dump.h"
#include "ch5md.h"
namespace LAMMPS_NS {
class DumpH5MD : public Dump {
public:
DumpH5MD(class LAMMPS *, int, char**);
virtual ~DumpH5MD();
private:
int natoms,ntotal;
int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no
h5md_file datafile;
int datafile_from_dump;
h5md_particles_group particles_data;
char *author_name;
bool do_box;
bool create_group;
// data arrays and intervals
int every_dump;
double *dump_position;
int every_position;
int *dump_image;
int every_image;
double *dump_velocity;
int every_velocity;
double *dump_force;
int every_force;
int *dump_species;
int every_species;
int *dump_charge;
int every_charge;
void init_style();
int modify_param(int, char **);
void openfile();
void write_header(bigint);
void pack(tagint *);
void write_data(int, double *);
void write_frame();
void write_fixed_frame();
};
}
#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: Invalid number of arguments in dump h5md
Make sure that each data item (position, etc.) is followed by a dump
interval.
E: Dump h5md requires sorting by atom ID
Use the dump_modify sort command to enable this.
E: Cannot use variable every setting for dump xtc
The format of this file requires snapshots at regular intervals.
E: Cannot change dump_modify every for dump xtc
The frequency of writing dump xtc snapshots cannot be changed.
E: Cannot set file_from in dump h5md after box or create_group
The file_from option modifies the box and create_group options and
they must appear after file_from if used.
*/
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