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dump_h5md.h
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rLAMMPS lammps
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
nevery_save
;
int
unwrap_flag
;
// 1 if atom coords are unwrapped, 0 if no
h5md_file
datafile
;
int
datafile_from_dump
;
h5md_particles_group
particles_data
;
bool
do_box
;
// 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
;
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 specify nobox and position in dump_h5md
A dump that writes the position element must also write the box.
*/
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