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dump.h
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Created
Mon, Jul 1, 07:13
Size
2 KB
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text/x-c
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Wed, Jul 3, 07:13 (1 d, 23 h)
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rLAMMPS lammps
dump.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.
------------------------------------------------------------------------- */
#ifndef LMP_DUMP_H
#define LMP_DUMP_H
#include "stdio.h"
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Dump
:
protected
Pointers
{
public:
char
*
id
;
// user-defined name of Dump
char
*
style
;
// style of Dump
int
igroup
,
groupbit
;
// group that Dump is performed on
int
me
,
nprocs
;
// proc info
char
*
filename
;
// user-specified file
int
compressed
;
// 1 if dump file is written compressed, 0 no
int
binary
;
// 1 if dump file is written binary, 0 no
int
multifile
;
// 0 = one big file, 1 = one file per timestep
int
multiproc
;
// 0 = proc 0 writes for all, 1 = one file/proc
int
header_flag
;
// 0 = item, 2 = xyz
int
first_flag
;
// 0 if no initial dump, 1 if yes initial dump
int
flush_flag
;
// 0 if no flush, 1 if flush every dump
int
sort_flag
;
// 1 if write in sorted order, 0 if not
int
append_flag
;
// 1 if open file in append mode, 0 if not
int
singlefile_opened
;
// 1 = one big file, already opened, else 0
int
clearstep
;
// 1 if dump invokes computes, 0 if not
char
*
format_default
;
// default format string
char
*
format_user
;
// format string set by user
char
*
format
;
// format string for the file write
double
*
buf
;
// memory for atom quantities
int
maxbuf
;
// size of buf
FILE
*
fp
;
// file to write dump to
int
size_one
;
// # of quantities for one atom
Dump
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
Dump
();
virtual
void
init
()
{}
void
write
();
void
modify_params
(
int
,
char
**
);
virtual
double
memory_usage
();
protected:
double
boxxlo
,
boxxhi
;
// local copies of domain values
double
boxylo
,
boxyhi
;
// lo/hi are bounding box for triclinic
double
boxzlo
,
boxzhi
;
double
boxxy
,
boxxz
,
boxyz
;
virtual
void
openfile
();
virtual
int
modify_param
(
int
,
char
**
)
{
return
0
;}
virtual
void
write_header
(
int
)
=
0
;
virtual
int
count
()
=
0
;
virtual
int
pack
()
=
0
;
virtual
void
write_data
(
int
,
double
*
)
=
0
;
};
}
#endif
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