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fix_oneway.cpp
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Wed, Jun 19, 13:53
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Fri, Jun 21, 13:53 (16 h, 59 m)
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rLAMMPS lammps
fix_oneway.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: Axel Kohlmeyer (ICTP, Italy)
------------------------------------------------------------------------- */
#include <string.h>
#include "fix_oneway.h"
#include "atom.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "region.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
enum
{
NONE
=-
1
,
X
=
0
,
Y
=
1
,
Z
=
2
,
XYZMASK
=
3
,
MINUS
=
4
,
PLUS
=
0
};
/* ---------------------------------------------------------------------- */
FixOneWay
::
FixOneWay
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
direction
=
NONE
;
regionidx
=
0
;
regionstr
=
NULL
;
if
(
narg
<
6
)
error
->
all
(
FLERR
,
"Illegal fix oneway command"
);
nevery
=
force
->
inumeric
(
FLERR
,
arg
[
3
]);
if
(
nevery
<
1
)
error
->
all
(
FLERR
,
"Illegal fix oneway command"
);
int
len
=
strlen
(
arg
[
4
]);
regionstr
=
new
char
[
len
+
1
];
strcpy
(
regionstr
,
arg
[
4
]);
if
(
strcmp
(
arg
[
5
],
"x"
)
==
0
)
direction
=
X
|
PLUS
;
if
(
strcmp
(
arg
[
5
],
"X"
)
==
0
)
direction
=
X
|
PLUS
;
if
(
strcmp
(
arg
[
5
],
"y"
)
==
0
)
direction
=
Y
|
PLUS
;
if
(
strcmp
(
arg
[
5
],
"Y"
)
==
0
)
direction
=
Y
|
PLUS
;
if
(
strcmp
(
arg
[
5
],
"z"
)
==
0
)
direction
=
Z
|
PLUS
;
if
(
strcmp
(
arg
[
5
],
"Z"
)
==
0
)
direction
=
Z
|
PLUS
;
if
(
strcmp
(
arg
[
5
],
"-x"
)
==
0
)
direction
=
X
|
MINUS
;
if
(
strcmp
(
arg
[
5
],
"-X"
)
==
0
)
direction
=
X
|
MINUS
;
if
(
strcmp
(
arg
[
5
],
"-y"
)
==
0
)
direction
=
Y
|
MINUS
;
if
(
strcmp
(
arg
[
5
],
"-Y"
)
==
0
)
direction
=
Y
|
MINUS
;
if
(
strcmp
(
arg
[
5
],
"-z"
)
==
0
)
direction
=
Z
|
MINUS
;
if
(
strcmp
(
arg
[
5
],
"-Z"
)
==
0
)
direction
=
Z
|
MINUS
;
global_freq
=
nevery
;
}
/* ---------------------------------------------------------------------- */
FixOneWay
::~
FixOneWay
()
{
if
(
regionstr
)
delete
[]
regionstr
;
}
/* ---------------------------------------------------------------------- */
int
FixOneWay
::
setmask
()
{
return
END_OF_STEP
;
}
/* ---------------------------------------------------------------------- */
void
FixOneWay
::
init
()
{
regionidx
=
domain
->
find_region
(
regionstr
);
if
(
regionidx
<
0
)
error
->
all
(
FLERR
,
"Region for fix oneway does not exist"
);
}
/* ---------------------------------------------------------------------- */
void
FixOneWay
::
end_of_step
()
{
Region
*
region
=
domain
->
regions
[
regionidx
];
region
->
prematch
();
const
int
idx
=
direction
&
XYZMASK
;
const
double
*
const
*
const
x
=
atom
->
x
;
double
*
const
*
const
v
=
atom
->
v
;
const
int
*
mask
=
atom
->
mask
;
const
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
++
i
)
{
if
((
mask
[
i
]
&
groupbit
)
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
{
if
(
direction
&
MINUS
)
{
if
(
v
[
i
][
idx
]
>
0.0
)
v
[
i
][
idx
]
=
-
v
[
i
][
idx
];
}
else
{
if
(
v
[
i
][
idx
]
<
0.0
)
v
[
i
][
idx
]
=
-
v
[
i
][
idx
];
}
}
}
}
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