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multiscale
lammps
Commits
6eddc1a2
Commit
6eddc1a2
authored
7 years ago
by
Axel Kohlmeyer
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coding style and whitespace cleanup to match LAMMPS style
parent
9fa4588e
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3 changed files
src/USER-MISC/fix_wall_ees.cpp
+39
-27
39 additions, 27 deletions
src/USER-MISC/fix_wall_ees.cpp
src/USER-MISC/fix_wall_region_ees.cpp
+266
-288
266 additions, 288 deletions
src/USER-MISC/fix_wall_region_ees.cpp
src/USER-MISC/fix_wall_region_ees.h
+4
-4
4 additions, 4 deletions
src/USER-MISC/fix_wall_region_ees.h
with
309 additions
and
319 deletions
src/USER-MISC/fix_wall_ees.cpp
+
39
−
27
View file @
6eddc1a2
...
...
@@ -11,13 +11,25 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include
"math.h"
/* ----------------------------------------------------------------------
Contributing author: Abdoreza Ershadinia, a.ershadinia at gmail.com
------------------------------------------------------------------------- */
#include
<math.h>
#include
"math_extra.h"
#include
"fix_wall_ees.h"
#include
"atom.h"
#include
"atom_vec.h"
#include
"atom_vec_ellipsoid.h"
#include
"domain.h"
#include
"region.h"
#include
"force.h"
#include
"lattice.h"
#include
"update.h"
#include
"output.h"
#include
"respa.h"
#include
"error.h"
#include
"math_extra.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
...
...
@@ -96,13 +108,13 @@ void FixWallEES::wall_particle(int m, int which, double coord)
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
if
(
side
<
0
)
delta
=
x
[
i
][
dim
]
-
coord
;
if
(
side
<
0
)
delta
=
x
[
i
][
dim
]
-
coord
;
else
delta
=
coord
-
x
[
i
][
dim
];
delta
=
coord
-
x
[
i
][
dim
];
if
(
delta
>=
cutoff
[
m
])
continue
;
continue
;
double
A
[
3
][
3
]
=
{{
0
,
0
,
0
},{
0
,
0
,
0
},{
0
,
0
,
0
}};
double
tempvec
[
3
]
=
{
0
,
0
,
0
};
...
...
@@ -168,37 +180,37 @@ void FixWallEES::wall_particle(int m, int which, double coord)
hms
=
delta
-
sigman
;
fwall
=
side
*
(
-
1
*
coeff4
[
m
]
/
hhss2
+
coeff3
[
m
]
*
(
21
*
delta6
+
63
*
delta4
*
sigman2
+
27
*
delta2
*
sigman4
+
sigman6
)
/
hhss8
);
f
[
i
][
dim
]
-=
fwall
;
-
1
*
coeff4
[
m
]
/
hhss2
+
coeff3
[
m
]
*
(
21
*
delta6
+
63
*
delta4
*
sigman2
+
27
*
delta2
*
sigman4
+
sigman6
)
/
hhss8
);
f
[
i
][
dim
]
-=
fwall
;
ewall
[
0
]
+=
-
1
*
coeff2
[
m
]
*
(
4
*
delta
/
sigman2
/
hhss
+
2
*
log
(
hms
/
hps
)
/
sigman3
)
+
coeff1
[
m
]
*
(
35
*
delta5
+
70
*
delta3
*
sigman2
+
15
*
delta
*
sigman4
)
/
hhss7
;
ewall
[
0
]
+=
-
1
*
coeff2
[
m
]
*
(
4
*
delta
/
sigman2
/
hhss
+
2
*
log
(
hms
/
hps
)
/
sigman3
)
+
coeff1
[
m
]
*
(
35
*
delta5
+
70
*
delta3
*
sigman2
+
15
*
delta
*
sigman4
)
/
hhss7
;
ewall
[
m
+
1
]
+=
fwall
;
ewall
[
m
+
1
]
+=
fwall
;
twall
=
coeff6
[
m
]
*
(
6.
*
delta3
/
sigman4
/
hhss2
-
10.
*
delta
/
sigman2
/
hhss2
+
3.
*
log
(
hms
/
hps
)
/
sigman5
)
+
coeff5
[
m
]
*
(
21.
*
delta5
+
30.
*
delta3
*
sigman2
+
5.
*
delta
*
sigman4
)
/
hhss8
;
twall
=
coeff6
[
m
]
*
(
6.
*
delta3
/
sigman4
/
hhss2
-
10.
*
delta
/
sigman2
/
hhss2
+
3.
*
log
(
hms
/
hps
)
/
sigman5
)
+
coeff5
[
m
]
*
(
21.
*
delta5
+
30.
*
delta3
*
sigman2
+
5.
*
delta
*
sigman4
)
/
hhss8
;
MathExtra
::
matvec
(
Lx
,
nhat
,
tempvec
);
MathExtra
::
transpose_matvec
(
A
,
tempvec
,
tempvec2
);
for
(
int
k
=
0
;
k
<
3
;
k
++
)
tempvec2
[
k
]
*=
shape
[
k
];
that
[
0
]
=
MathExtra
::
dot3
(
SAn
,
tempvec2
);
MathExtra
::
matvec
(
Lx
,
nhat
,
tempvec
);
MathExtra
::
transpose_matvec
(
A
,
tempvec
,
tempvec2
);
for
(
int
k
=
0
;
k
<
3
;
k
++
)
tempvec2
[
k
]
*=
shape
[
k
];
that
[
0
]
=
MathExtra
::
dot3
(
SAn
,
tempvec2
);
MathExtra
::
matvec
(
Ly
,
nhat
,
tempvec
);
MathExtra
::
transpose_matvec
(
A
,
tempvec
,
tempvec2
);
for
(
int
k
=
0
;
k
<
3
;
k
++
)
tempvec2
[
k
]
*=
shape
[
k
];
that
[
1
]
=
MathExtra
::
dot3
(
SAn
,
tempvec2
);
MathExtra
::
matvec
(
Ly
,
nhat
,
tempvec
);
MathExtra
::
transpose_matvec
(
A
,
tempvec
,
tempvec2
);
for
(
int
k
=
0
;
k
<
3
;
k
++
)
tempvec2
[
k
]
*=
shape
[
k
];
that
[
1
]
=
MathExtra
::
dot3
(
SAn
,
tempvec2
);
MathExtra
::
matvec
(
Lz
,
nhat
,
tempvec
);
MathExtra
::
transpose_matvec
(
A
,
tempvec
,
tempvec2
);
for
(
int
k
=
0
;
k
<
3
;
k
++
)
tempvec2
[
k
]
*=
shape
[
k
];
that
[
2
]
=
MathExtra
::
dot3
(
SAn
,
tempvec2
);
MathExtra
::
matvec
(
Lz
,
nhat
,
tempvec
);
MathExtra
::
transpose_matvec
(
A
,
tempvec
,
tempvec2
);
for
(
int
k
=
0
;
k
<
3
;
k
++
)
tempvec2
[
k
]
*=
shape
[
k
];
that
[
2
]
=
MathExtra
::
dot3
(
SAn
,
tempvec2
);
for
(
int
j
=
0
;
j
<
3
;
j
++
)
for
(
int
j
=
0
;
j
<
3
;
j
++
)
tor
[
i
][
j
]
+=
twall
*
that
[
j
];
}
...
...
This diff is collapsed.
Click to expand it.
src/USER-MISC/fix_wall_region_ees.cpp
+
266
−
288
View file @
6eddc1a2
This diff is collapsed.
Click to expand it.
src/USER-MISC/fix_wall_region_ees.h
+
4
−
4
View file @
6eddc1a2
...
...
@@ -40,7 +40,7 @@ class FixWallRegionEES : public Fix {
double
compute_vector
(
int
);
private:
class
AtomVecEllipsoid
*
avec
;
//me
class
AtomVecEllipsoid
*
avec
;
int
iregion
;
double
epsilon
,
sigma
,
cutoff
;
...
...
@@ -50,11 +50,11 @@ class FixWallRegionEES : public Fix {
char
*
idregion
;
double
coeff1
,
coeff2
,
coeff3
,
coeff4
,
offset
;
double
coeff5
,
coeff6
;
//me
double
coeff5
,
coeff6
;
double
eng
,
fwall
;
double
torque
[
3
];
//me
double
torque
[
3
];
void
ees
(
int
,
int
);
//me
void
ees
(
int
,
int
);
};
}
...
...
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