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fix_wall_lj1043.cpp
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Thu, Sep 12, 03:29
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Sat, Sep 14, 03:29 (1 d, 22 h)
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rLAMMPS lammps
fix_wall_lj1043.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: Jonathan Lee (Sandia)
------------------------------------------------------------------------- */
#include <math.h>
#include "fix_wall_lj1043.h"
#include "atom.h"
#include "math_const.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
/* ---------------------------------------------------------------------- */
FixWallLJ1043
::
FixWallLJ1043
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixWall
(
lmp
,
narg
,
arg
)
{}
/* ---------------------------------------------------------------------- */
void
FixWallLJ1043
::
precompute
(
int
m
)
{
coeff1
[
m
]
=
MY_2PI
*
2.0
/
5.0
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
10.0
);
coeff2
[
m
]
=
MY_2PI
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
4.0
);
coeff3
[
m
]
=
MY_2PI
*
pow
(
2.0
,
1
/
2.0
)
/
3
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
3.0
);
coeff4
[
m
]
=
0.61
/
pow
(
2.0
,
1
/
2.0
)
*
sigma
[
m
];
coeff5
[
m
]
=
coeff1
[
m
]
*
10.0
;
coeff6
[
m
]
=
coeff2
[
m
]
*
4.0
;
coeff7
[
m
]
=
coeff3
[
m
]
*
3.0
;
double
rinv
=
1.0
/
cutoff
[
m
];
double
r2inv
=
rinv
*
rinv
;
double
r4inv
=
r2inv
*
r2inv
;
offset
[
m
]
=
coeff1
[
m
]
*
r4inv
*
r4inv
*
r2inv
-
coeff2
[
m
]
*
r4inv
-
coeff3
[
m
]
*
pow
(
cutoff
[
m
]
+
coeff4
[
m
],
-
3.0
);
}
/* ---------------------------------------------------------------------- */
void
FixWallLJ1043
::
wall_particle
(
int
m
,
int
which
,
double
coord
)
{
double
delta
,
rinv
,
r2inv
,
r4inv
,
r10inv
,
fwall
;
double
**
x
=
atom
->
x
;
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
dim
=
which
/
2
;
int
side
=
which
%
2
;
if
(
side
==
0
)
side
=
-
1
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
side
<
0
)
delta
=
x
[
i
][
dim
]
-
coord
;
else
delta
=
coord
-
x
[
i
][
dim
];
if
(
delta
<=
0.0
)
continue
;
if
(
delta
>
cutoff
[
m
])
continue
;
rinv
=
1.0
/
delta
;
r2inv
=
rinv
*
rinv
;
r4inv
=
r2inv
*
r2inv
;
r10inv
=
r4inv
*
r4inv
*
r2inv
;
fwall
=
side
*
(
coeff5
[
m
]
*
r10inv
*
rinv
-
coeff6
[
m
]
*
r4inv
*
rinv
-
coeff7
[
m
]
*
pow
(
delta
+
coeff4
[
m
],
-
4.0
));
f
[
i
][
dim
]
-=
fwall
;
ewall
[
0
]
+=
coeff1
[
m
]
*
r10inv
-
coeff2
[
m
]
*
r4inv
-
coeff3
[
m
]
*
pow
(
delta
+
coeff4
[
m
],
-
3.0
)
-
offset
[
m
];
ewall
[
m
+
1
]
+=
fwall
;
}
}
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