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fix_wall_gran_omp.cpp
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rLAMMPS lammps
fix_wall_gran_omp.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 (Temple U)
------------------------------------------------------------------------- */
#include <math.h>
#include "fix_wall_gran_omp.h"
#include "atom.h"
#include "memory.h"
#include "neighbor.h"
#include "update.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
enum
{
XPLANE
=
0
,
YPLANE
=
1
,
ZPLANE
=
2
,
ZCYLINDER
};
// XYZ PLANE need to be 0,1,2
enum
{
HOOKE
,
HOOKE_HISTORY
,
HERTZ_HISTORY
};
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
FixWallGranOMP
::
FixWallGranOMP
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
FixWallGran
(
lmp
,
narg
,
arg
)
{
}
/* ---------------------------------------------------------------------- */
void
FixWallGranOMP
::
post_force
(
int
vflag
)
{
double
vwall
[
3
];
// if just reneighbored:
// update rigid body masses for owned atoms if using FixRigid
// body[i] = which body atom I is in, -1 if none
// mass_body = mass of each rigid body
if
(
neighbor
->
ago
==
0
&&
fix_rigid
)
{
int
tmp
;
const
int
*
const
body
=
(
const
int
*
const
)
fix_rigid
->
extract
(
"body"
,
tmp
);
double
*
mass_body
=
(
double
*
)
fix_rigid
->
extract
(
"masstotal"
,
tmp
);
if
(
atom
->
nmax
>
nmax
)
{
memory
->
destroy
(
mass_rigid
);
nmax
=
atom
->
nmax
;
memory
->
create
(
mass_rigid
,
nmax
,
"wall/gran:mass_rigid"
);
}
const
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
body
[
i
]
>=
0
)
mass_rigid
[
i
]
=
mass_body
[
body
[
i
]];
else
mass_rigid
[
i
]
=
0.0
;
}
}
// set position of wall to initial settings and velocity to 0.0
// if wiggle or shear, set wall position and velocity accordingly
double
wlo
=
lo
;
double
whi
=
hi
;
vwall
[
0
]
=
vwall
[
1
]
=
vwall
[
2
]
=
0.0
;
if
(
wiggle
)
{
double
arg
=
omega
*
(
update
->
ntimestep
-
time_origin
)
*
dt
;
if
(
wallstyle
==
axis
)
{
wlo
=
lo
+
amplitude
-
amplitude
*
cos
(
arg
);
whi
=
hi
+
amplitude
-
amplitude
*
cos
(
arg
);
}
vwall
[
axis
]
=
amplitude
*
omega
*
sin
(
arg
);
}
else
if
(
wshear
)
vwall
[
axis
]
=
vshear
;
// loop over all my atoms
// rsq = distance from wall
// dx,dy,dz = signed distance from wall
// for rotating cylinder, reset vwall based on particle position
// skip atom if not close enough to wall
// if wall was set to NULL, it's skipped since lo/hi are infinity
// compute force and torque on atom if close enough to wall
// via wall potential matched to pair potential
// set shear if pair potential stores history
double
*
const
*
const
x
=
atom
->
x
;
double
*
const
*
const
v
=
atom
->
v
;
double
*
const
*
const
f
=
atom
->
f
;
double
*
const
*
const
omega
=
atom
->
omega
;
double
*
const
*
const
torque
=
atom
->
torque
;
double
*
const
radius
=
atom
->
radius
;
double
*
const
rmass
=
atom
->
rmass
;
const
int
*
const
mask
=
atom
->
mask
;
const
int
nlocal
=
atom
->
nlocal
;
shearupdate
=
(
update
->
setupflag
)
?
0
:
1
;
int
i
;
#if defined(_OPENMP)
#pragma omp parallel for private(i) default(none) firstprivate(vwall,wlo,whi)
#endif
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
double
dx
,
dy
,
dz
,
del1
,
del2
,
delxy
,
delr
,
rsq
;
dx
=
dy
=
dz
=
0.0
;
if
(
wallstyle
==
XPLANE
)
{
del1
=
x
[
i
][
0
]
-
wlo
;
del2
=
whi
-
x
[
i
][
0
];
if
(
del1
<
del2
)
dx
=
del1
;
else
dx
=
-
del2
;
}
else
if
(
wallstyle
==
YPLANE
)
{
del1
=
x
[
i
][
1
]
-
wlo
;
del2
=
whi
-
x
[
i
][
1
];
if
(
del1
<
del2
)
dy
=
del1
;
else
dy
=
-
del2
;
}
else
if
(
wallstyle
==
ZPLANE
)
{
del1
=
x
[
i
][
2
]
-
wlo
;
del2
=
whi
-
x
[
i
][
2
];
if
(
del1
<
del2
)
dz
=
del1
;
else
dz
=
-
del2
;
}
else
if
(
wallstyle
==
ZCYLINDER
)
{
delxy
=
sqrt
(
x
[
i
][
0
]
*
x
[
i
][
0
]
+
x
[
i
][
1
]
*
x
[
i
][
1
]);
delr
=
cylradius
-
delxy
;
if
(
delr
>
radius
[
i
])
dz
=
cylradius
;
else
{
dx
=
-
delr
/
delxy
*
x
[
i
][
0
];
dy
=
-
delr
/
delxy
*
x
[
i
][
1
];
if
(
wshear
&&
axis
!=
2
)
{
vwall
[
0
]
=
vshear
*
x
[
i
][
1
]
/
delxy
;
vwall
[
1
]
=
-
vshear
*
x
[
i
][
0
]
/
delxy
;
vwall
[
2
]
=
0.0
;
}
}
}
rsq
=
dx
*
dx
+
dy
*
dy
+
dz
*
dz
;
if
(
rsq
>
radius
[
i
]
*
radius
[
i
])
{
if
(
pairstyle
!=
HOOKE
)
{
shear
[
i
][
0
]
=
0.0
;
shear
[
i
][
1
]
=
0.0
;
shear
[
i
][
2
]
=
0.0
;
}
}
else
{
// meff = effective mass of sphere
// if I is part of rigid body, use body mass
double
meff
=
rmass
[
i
];
if
(
fix_rigid
&&
mass_rigid
[
i
]
>
0.0
)
meff
=
mass_rigid
[
i
];
// inovke sphere/wall interaction
if
(
pairstyle
==
HOOKE
)
hooke
(
rsq
,
dx
,
dy
,
dz
,
vwall
,
v
[
i
],
f
[
i
],
omega
[
i
],
torque
[
i
],
radius
[
i
],
meff
);
else
if
(
pairstyle
==
HOOKE_HISTORY
)
hooke_history
(
rsq
,
dx
,
dy
,
dz
,
vwall
,
v
[
i
],
f
[
i
],
omega
[
i
],
torque
[
i
],
radius
[
i
],
meff
,
shear
[
i
]);
else
if
(
pairstyle
==
HERTZ_HISTORY
)
hertz_history
(
rsq
,
dx
,
dy
,
dz
,
vwall
,
v
[
i
],
f
[
i
],
omega
[
i
],
torque
[
i
],
radius
[
i
],
meff
,
shear
[
i
]);
}
}
}
}
/* ---------------------------------------------------------------------- */
void
FixWallGranOMP
::
post_force_respa
(
int
vflag
,
int
ilevel
,
int
iloop
)
{
if
(
ilevel
==
nlevels_respa
-
1
)
post_force
(
vflag
);
}
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