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fix_tdpd_source.cpp
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Fri, Aug 30, 13:20
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Sun, Sep 1, 13:20 (1 d, 22 h)
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rLAMMPS lammps
fix_tdpd_source.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 <stdlib.h>
#include <string.h>
#include "fix_tdpd_source.h"
#include "atom.h"
#include "comm.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "lattice.h"
#include "input.h"
#include "variable.h"
#include "error.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
/* ---------------------------------------------------------------------- */
FixTDPDSource
::
FixTDPDSource
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
)
{
if
(
strcmp
(
style
,
"tdpd/source"
)
!=
0
&&
narg
<
4
)
error
->
all
(
FLERR
,
"Illegal fix tdpd/source command"
);
int
iarg
=
3
;
cc_index
=
force
->
inumeric
(
FLERR
,
arg
[
iarg
++
]);
if
(
strcmp
(
arg
[
iarg
],
"sphere"
)
==
0
)
option
=
0
;
else
if
(
strcmp
(
arg
[
iarg
],
"cuboid"
)
==
0
)
option
=
1
;
else
error
->
all
(
FLERR
,
"Illegal fix tdpd/source command"
);
iarg
++
;
if
(
option
==
0
){
if
(
narg
!=
10
)
error
->
all
(
FLERR
,
"Illegal fix tdpd/source command (5 args for sphere)"
);
center
[
0
]
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
center
[
1
]
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
center
[
2
]
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
radius
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
value
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
}
else
if
(
option
==
1
){
if
(
narg
!=
12
)
error
->
all
(
FLERR
,
"Illegal fix tdpd/edpd command (7 args for cuboid)"
);
center
[
0
]
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
center
[
1
]
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
center
[
2
]
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
dLx
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
dLy
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
dLz
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
value
=
force
->
numeric
(
FLERR
,
arg
[
iarg
++
]);
}
else
error
->
all
(
FLERR
,
"Illegal fix tdpd/source command"
);
}
/* ---------------------------------------------------------------------- */
FixTDPDSource
::~
FixTDPDSource
()
{
}
/* ---------------------------------------------------------------------- */
int
FixTDPDSource
::
setmask
()
{
int
mask
=
0
;
mask
|=
POST_FORCE
;
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixTDPDSource
::
init
()
{
}
/* ---------------------------------------------------------------------- */
void
FixTDPDSource
::
post_force
(
int
vflag
)
{
double
**
x
=
atom
->
x
;
double
**
cc_flux
=
atom
->
cc_flux
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
drx
,
dry
,
drz
,
rsq
;
double
radius_sq
=
radius
*
radius
*
radius
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
if
(
option
==
0
){
drx
=
x
[
i
][
0
]
-
center
[
0
];
dry
=
x
[
i
][
1
]
-
center
[
1
];
drz
=
x
[
i
][
2
]
-
center
[
2
];
rsq
=
drx
*
drx
+
dry
*
dry
+
drz
*
drz
;
if
(
rsq
<
radius_sq
)
cc_flux
[
i
][
cc_index
-
1
]
+=
value
;
}
else
if
(
option
==
1
){
drx
=
x
[
i
][
0
]
-
center
[
0
];
dry
=
x
[
i
][
1
]
-
center
[
1
];
drz
=
x
[
i
][
2
]
-
center
[
2
];
if
(
abs
(
drx
)
<=
0.5
*
dLx
&&
abs
(
dry
)
<=
0.5
*
dLy
&&
abs
(
drz
)
<=
0.5
*
dLz
)
cc_flux
[
i
][
cc_index
-
1
]
+=
value
;
}
}
}
}
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