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dump_xyz.h
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Sun, Jun 30, 05:05
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text/x-c
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Tue, Jul 2, 05:05 (1 d, 23 h)
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rLAMMPS lammps
dump_xyz.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef DUMP_CLASS
DumpStyle
(
xyz
,
DumpXYZ
)
#else
#ifndef LMP_DUMP_XYZ_H
#define LMP_DUMP_XYZ_H
#include "dump.h"
namespace
LAMMPS_NS
{
class
DumpXYZ
:
public
Dump
{
public:
DumpXYZ
(
class
LAMMPS
*
,
int
,
char
**
);
~
DumpXYZ
();
protected:
int
ntypes
;
char
**
typenames
;
void
init_style
();
void
write_header
(
bigint
);
void
pack
(
tagint
*
);
int
convert_string
(
int
,
double
*
);
void
write_data
(
int
,
double
*
);
int
modify_param
(
int
,
char
**
);
typedef
void
(
DumpXYZ
::*
FnPtrWrite
)(
int
,
double
*
);
FnPtrWrite
write_choice
;
// ptr to write data functions
void
write_string
(
int
,
double
*
);
void
write_lines
(
int
,
double
*
);
};
}
#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 dump xyz filename
Filenames used with the dump xyz style cannot be binary or cause files
to be written by each processor.
E: Dump modify element names do not match atom types
Number of element names must equal number of atom types.
*/
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