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fix_read_restart.cpp
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Created
Wed, Sep 4, 20:22
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3 KB
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text/x-c
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Fri, Sep 6, 20:22 (2 d)
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blob
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20530749
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rLAMMPS lammps
fix_read_restart.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.
------------------------------------------------------------------------- */
#include <stdlib.h>
#include "fix_read_restart.h"
#include "atom.h"
#include "memory.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixReadRestart
::
FixReadRestart
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
nextra
=
force
->
inumeric
(
FLERR
,
arg
[
3
]);
int
nfix
=
force
->
inumeric
(
FLERR
,
arg
[
4
]);
// perform initial allocation of atom-based array
// register with Atom class
count
=
NULL
;
extra
=
NULL
;
grow_arrays
(
atom
->
nmax
);
atom
->
add_callback
(
0
);
// extra = copy of atom->extra
double
**
atom_extra
=
atom
->
extra
;
int
nlocal
=
atom
->
nlocal
;
int
i
,
j
,
m
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
m
=
0
;
for
(
j
=
0
;
j
<
nfix
;
j
++
)
m
+=
static_cast
<
int
>
(
atom_extra
[
i
][
m
]);
count
[
i
]
=
m
;
for
(
j
=
0
;
j
<
m
;
j
++
)
extra
[
i
][
j
]
=
atom_extra
[
i
][
j
];
}
}
/* ---------------------------------------------------------------------- */
FixReadRestart
::~
FixReadRestart
()
{
// unregister callback to this fix from Atom class
atom
->
delete_callback
(
id
,
0
);
// delete locally stored arrays
memory
->
destroy
(
count
);
memory
->
destroy
(
extra
);
}
/* ---------------------------------------------------------------------- */
int
FixReadRestart
::
setmask
()
{
int
mask
=
0
;
return
mask
;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
FixReadRestart
::
memory_usage
()
{
double
bytes
=
atom
->
nmax
*
nextra
*
sizeof
(
double
);
bytes
+=
atom
->
nmax
*
sizeof
(
int
);
return
bytes
;
}
/* ----------------------------------------------------------------------
allocate atom-based array
------------------------------------------------------------------------- */
void
FixReadRestart
::
grow_arrays
(
int
nmax
)
{
memory
->
grow
(
count
,
nmax
,
"read_restart:count"
);
memory
->
grow
(
extra
,
nmax
,
nextra
,
"read_restart:extra"
);
}
/* ----------------------------------------------------------------------
copy values within local atom-based array
------------------------------------------------------------------------- */
void
FixReadRestart
::
copy_arrays
(
int
i
,
int
j
,
int
delflag
)
{
count
[
j
]
=
count
[
i
];
for
(
int
m
=
0
;
m
<
count
[
i
];
m
++
)
extra
[
j
][
m
]
=
extra
[
i
][
m
];
}
/* ----------------------------------------------------------------------
pack values in local atom-based array for exchange with another proc
------------------------------------------------------------------------- */
int
FixReadRestart
::
pack_exchange
(
int
i
,
double
*
buf
)
{
buf
[
0
]
=
count
[
i
];
for
(
int
m
=
0
;
m
<
count
[
i
];
m
++
)
buf
[
m
+
1
]
=
extra
[
i
][
m
];
return
count
[
i
]
+
1
;
}
/* ----------------------------------------------------------------------
unpack values in local atom-based array from exchange with another proc
------------------------------------------------------------------------- */
int
FixReadRestart
::
unpack_exchange
(
int
nlocal
,
double
*
buf
)
{
count
[
nlocal
]
=
static_cast
<
int
>
(
buf
[
0
]);
for
(
int
m
=
0
;
m
<
count
[
nlocal
];
m
++
)
extra
[
nlocal
][
m
]
=
buf
[
m
+
1
];
return
count
[
nlocal
]
+
1
;
}
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