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Oleksii Turkot
CrystFEL
Commits
68cdb985
Commit
68cdb985
authored
Sep 29, 2010
by
Thomas White
Browse files
compare_hkl: Change resolution conventions (a bit)
parent
f0e026ef
Changes
1
Hide whitespace changes
Inline
Side-by-side
src/compare_hkl.c
View file @
68cdb985
...
...
@@ -78,14 +78,14 @@ static void plot_shells(const double *ref1, const double *ref2,
struct
refl_item
*
it
;
signed
int
h
,
k
,
l
;
double
res
;
double
d
;
it
=
get_item
(
items
,
i
);
h
=
it
->
h
;
k
=
it
->
k
;
l
=
it
->
l
;
res
=
2
.
0
*
resolution
(
cell
,
h
,
k
,
l
);
if
(
res
>
rmax
)
rmax
=
res
;
if
(
res
<
rmin
)
rmin
=
res
;
d
=
0
.
5
/
resolution
(
cell
,
h
,
k
,
l
);
if
(
d
>
rmax
)
rmax
=
d
;
if
(
d
<
rmin
)
rmin
=
d
;
}
rstep
=
(
rmax
-
rmin
)
/
NBINS
;
...
...
@@ -94,22 +94,26 @@ static void plot_shells(const double *ref1, const double *ref2,
struct
refl_item
*
it
;
signed
int
h
,
k
,
l
;
double
res
;
double
d
;
int
bin
;
double
i1
,
i2
;
double
i1
,
i2
,
f1
,
f2
;
it
=
get_item
(
items
,
i
);
h
=
it
->
h
;
k
=
it
->
k
;
l
=
it
->
l
;
res
=
2
.
0
*
resolution
(
cell
,
h
,
k
,
l
);
d
=
0
.
5
/
resolution
(
cell
,
h
,
k
,
l
);
bin
=
(
res
-
rmin
)
/
rstep
;
bin
=
(
d
-
rmin
)
/
rstep
;
i1
=
lookup_intensity
(
ref1
,
h
,
k
,
l
);
i2
=
scale
*
lookup_intensity
(
ref2
,
h
,
k
,
l
);
if
(
i1
<
0
.
0
)
continue
;
f1
=
sqrt
(
i1
);
i2
=
lookup_intensity
(
ref2
,
h
,
k
,
l
);
if
(
i2
<
0
.
0
)
continue
;
f2
=
sqrt
(
i2
);
num
[
bin
]
+=
pow
(
i1
-
i2
,
2
.
0
);
den
[
bin
]
+=
pow
(
i1
,
2
.
0
)
;
num
[
bin
]
+=
fabs
(
f1
-
f2
);
den
[
bin
]
+=
fabs
(
f1
+
f2
)
/
2
.
0
;
}
...
...
@@ -117,8 +121,8 @@ static void plot_shells(const double *ref1, const double *ref2,
double
r2
,
cen
;
cen
=
rmin
+
rstep
*
i
+
rstep
/
2
.
0
;
r2
=
sqrt
(
num
[
i
]
/
den
[
i
]
)
;
fprintf
(
fh
,
"%f %f
\n
"
,
cen
/
1.0e
9
,
r2
*
100
.
0
);
r2
=
num
[
i
]
/
den
[
i
];
fprintf
(
fh
,
"%f %f
\n
"
,
cen
/
1.0e
-10
,
r2
*
100
.
0
);
}
...
...
@@ -235,6 +239,7 @@ int main(int argc, char *argv[])
double
val1
,
val2
;
double
sig1
,
sig2
;
int
ig
=
0
;
double
d
;
it
=
get_item
(
i1
,
i
);
h
=
it
->
h
;
k
=
it
->
k
;
l
=
it
->
l
;
...
...
@@ -258,6 +263,11 @@ int main(int argc, char *argv[])
rej2
++
;
ig
=
1
;
}
d
=
0
.
5
/
resolution
(
cell
,
h
,
k
,
l
);
if
(
d
>
55.0e-10
)
ig
=
1
;
//if ( d < 15.0e-10 ) ig = 1;
if
(
ig
)
continue
;
set_intensity
(
ref2_transformed
,
h
,
k
,
l
,
val2
);
...
...
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