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fix_event_tad.cpp
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Created
Sun, Oct 6, 19:24
Size
2 KB
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text/x-c
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Tue, Oct 8, 19:24 (1 d, 23 h)
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blob
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21368155
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rLAMMPS lammps
fix_event_tad.cpp
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Brown (SNL)
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "stdlib.h"
#include "string.h"
#include "fix_event_tad.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "neighbor.h"
#include "comm.h"
#include "universe.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
FixEventTAD
::
FixEventTAD
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixEvent
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal fix event command"
);
restart_global
=
1
;
event_number
=
0
;
event_timestep
=
update
->
ntimestep
;
tlo
=
0.0
;
ebarrier
=
0.0
;
}
/* ----------------------------------------------------------------------
save current atom coords as an event (via call to base class)
called when an event occurs in some replica
set event_timestep = when event occurred
------------------------------------------------------------------------- */
void
FixEventTAD
::
store_event_tad
(
bigint
ntimestep
)
{
store_event
();
event_timestep
=
ntimestep
;
}
/* ----------------------------------------------------------------------
pack entire state of Fix into one write
------------------------------------------------------------------------- */
void
FixEventTAD
::
write_restart
(
FILE
*
fp
)
{
int
n
=
0
;
double
list
[
4
];
list
[
n
++
]
=
event_number
;
list
[
n
++
]
=
event_timestep
;
list
[
n
++
]
=
tlo
;
list
[
n
++
]
=
ebarrier
;
if
(
comm
->
me
==
0
)
{
int
size
=
n
*
sizeof
(
double
);
fwrite
(
&
size
,
sizeof
(
int
),
1
,
fp
);
fwrite
(
list
,
sizeof
(
double
),
n
,
fp
);
}
}
/* ----------------------------------------------------------------------
use state info from restart file to restart the Fix
------------------------------------------------------------------------- */
void
FixEventTAD
::
restart
(
char
*
buf
)
{
int
n
=
0
;
double
*
list
=
(
double
*
)
buf
;
event_number
=
static_cast
<
int
>
(
list
[
n
++
]);
event_timestep
=
static_cast
<
int
>
(
list
[
n
++
]);
tlo
=
list
[
n
++
];
ebarrier
=
list
[
n
++
];
}
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