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fix_store_force.cpp
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Created
Mon, Jul 14, 04:51
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3 KB
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text/x-c
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Wed, Jul 16, 04:51 (2 d)
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blob
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rLAMMPS lammps
fix_store_force.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 <string.h>
#include "fix_store_force.h"
#include "atom.h"
#include "update.h"
#include "group.h"
#include "respa.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixStoreForce
::
FixStoreForce
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
narg
<
3
)
error
->
all
(
FLERR
,
"Illegal fix store/coord command"
);
peratom_flag
=
1
;
size_peratom_cols
=
3
;
peratom_freq
=
1
;
nmax
=
atom
->
nmax
;
memory
->
create
(
foriginal
,
nmax
,
3
,
"store/force:foriginal"
);
array_atom
=
foriginal
;
// zero the array since dump may access it on timestep 0
// zero the array since a variable may access it before first run
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
foriginal
[
i
][
0
]
=
foriginal
[
i
][
1
]
=
foriginal
[
i
][
2
]
=
0.0
;
}
/* ---------------------------------------------------------------------- */
FixStoreForce
::~
FixStoreForce
()
{
memory
->
destroy
(
foriginal
);
}
/* ---------------------------------------------------------------------- */
int
FixStoreForce
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE
;
mask
|=
POST_FORCE_RESPA
;
mask
|=
MIN_POST_FORCE
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixStoreForce
::
init
()
{
if
(
strstr
(
update
->
integrate_style
,
"respa"
))
nlevels_respa
=
((
Respa
*
)
update
->
integrate
)
->
nlevels
;
}
/* ---------------------------------------------------------------------- */
void
FixStoreForce
::
setup
(
int
vflag
)
{
if
(
strstr
(
update
->
integrate_style
,
"verlet"
))
post_force
(
vflag
);
else
{
((
Respa
*
)
update
->
integrate
)
->
copy_flevel_f
(
nlevels_respa
-
1
);
post_force_respa
(
vflag
,
nlevels_respa
-
1
,
0
);
((
Respa
*
)
update
->
integrate
)
->
copy_f_flevel
(
nlevels_respa
-
1
);
}
}
/* ---------------------------------------------------------------------- */
void
FixStoreForce
::
min_setup
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixStoreForce
::
post_force
(
int
vflag
)
{
if
(
atom
->
nlocal
>
nmax
)
{
nmax
=
atom
->
nmax
;
memory
->
destroy
(
foriginal
);
memory
->
create
(
foriginal
,
nmax
,
3
,
"store/force:foriginal"
);
array_atom
=
foriginal
;
}
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
foriginal
[
i
][
0
]
=
f
[
i
][
0
];
foriginal
[
i
][
1
]
=
f
[
i
][
1
];
foriginal
[
i
][
2
]
=
f
[
i
][
2
];
}
else
foriginal
[
i
][
0
]
=
foriginal
[
i
][
1
]
=
foriginal
[
i
][
2
]
=
0.0
;
}
/* ---------------------------------------------------------------------- */
void
FixStoreForce
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
if
(
ilevel
==
nlevels_respa
-
1
)
post_force
(
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixStoreForce
::
min_post_force
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
FixStoreForce
::
memory_usage
()
{
double
bytes
=
atom
->
nmax
*
3
*
sizeof
(
double
);
return
bytes
;
}
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