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fix_wall_lj126.cpp
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Wed, Sep 4, 22:11
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rLAMMPS lammps
fix_wall_lj126.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 <math.h>
#include "fix_wall_lj126.h"
#include "atom.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixWallLJ126
::
FixWallLJ126
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixWall
(
lmp
,
narg
,
arg
)
{}
/* ---------------------------------------------------------------------- */
void
FixWallLJ126
::
precompute
(
int
m
)
{
coeff1
[
m
]
=
48.0
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
12.0
);
coeff2
[
m
]
=
24.0
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
6.0
);
coeff3
[
m
]
=
4.0
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
12.0
);
coeff4
[
m
]
=
4.0
*
epsilon
[
m
]
*
pow
(
sigma
[
m
],
6.0
);
double
r2inv
=
1.0
/
(
cutoff
[
m
]
*
cutoff
[
m
]);
double
r6inv
=
r2inv
*
r2inv
*
r2inv
;
offset
[
m
]
=
r6inv
*
(
coeff3
[
m
]
*
r6inv
-
coeff4
[
m
]);
}
/* ----------------------------------------------------------------------
interaction of all particles in group with a wall
m = index of wall coeffs
which = xlo,xhi,ylo,yhi,zlo,zhi
error if any particle is on or behind wall
------------------------------------------------------------------------- */
void
FixWallLJ126
::
wall_particle
(
int
m
,
int
which
,
double
coord
)
{
double
delta
,
rinv
,
r2inv
,
r6inv
,
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
;
int
onflag
=
0
;
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
>=
cutoff
[
m
])
continue
;
if
(
delta
<=
0.0
)
{
onflag
=
1
;
continue
;
}
rinv
=
1.0
/
delta
;
r2inv
=
rinv
*
rinv
;
r6inv
=
r2inv
*
r2inv
*
r2inv
;
fwall
=
side
*
r6inv
*
(
coeff1
[
m
]
*
r6inv
-
coeff2
[
m
])
*
rinv
;
f
[
i
][
dim
]
-=
fwall
;
ewall
[
0
]
+=
r6inv
*
(
coeff3
[
m
]
*
r6inv
-
coeff4
[
m
])
-
offset
[
m
];
ewall
[
m
+
1
]
+=
fwall
;
}
if
(
onflag
)
error
->
one
(
FLERR
,
"Particle on or inside fix wall surface"
);
}
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