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Oleksii Turkot
CrystFEL
Commits
757b17f4
Commit
757b17f4
authored
Nov 16, 2010
by
Thomas White
Browse files
check_hkl: Show mean and variance
parent
cca20bcc
Changes
1
Hide whitespace changes
Inline
Side-by-side
src/check_hkl.c
View file @
757b17f4
...
...
@@ -179,7 +179,7 @@ static void plot_shells(const double *ref, ReflItemList *items, UnitCell *cell,
}
free
(
counted
);
/* C
haracterise the data set
*/
/* C
alculate means
*/
for
(
i
=
0
;
i
<
num_items
(
items
);
i
++
)
{
struct
refl_item
*
it
;
...
...
@@ -206,14 +206,52 @@ static void plot_shells(const double *ref, ReflItemList *items, UnitCell *cell,
}
measured
[
bin
]
++
;
mean
[
bin
]
+=
lookup_intensity
(
ref
,
h
,
k
,
l
);
}
for
(
i
=
0
;
i
<
NBINS
;
i
++
)
{
mean
[
i
]
/=
(
double
)
measured
[
i
];
}
/* Characterise the data set */
for
(
i
=
0
;
i
<
num_items
(
items
);
i
++
)
{
struct
refl_item
*
it
;
signed
int
h
,
k
,
l
;
double
d
;
int
bin
;
int
j
;
double
val
,
esd
;
it
=
get_item
(
items
,
i
);
h
=
it
->
h
;
k
=
it
->
k
;
l
=
it
->
l
;
d
=
resolution
(
cell
,
h
,
k
,
l
)
*
2
.
0
;
val
=
lookup_intensity
(
ref
,
h
,
k
,
l
);
esd
=
lookup_intensity
(
sigma
,
h
,
k
,
l
);
bin
=
-
1
;
for
(
j
=
0
;
j
<
NBINS
;
j
++
)
{
if
(
(
d
>
rmins
[
j
])
&&
(
d
<=
rmaxs
[
j
])
)
{
bin
=
j
;
break
;
}
}
if
(
bin
==
-
1
)
{
nout
++
;
continue
;
}
/* measured[bin] was done earlier */
measurements
[
bin
]
+=
lookup_count
(
counts
,
h
,
k
,
l
);
snr
[
bin
]
+=
(
lookup_intensity
(
ref1
,
h
,
k
,
l
)
/
lookup_intensity
(
sigma
,
h
,
k
,
l
));
snr_total
+=
(
lookup_intensity
(
ref1
,
h
,
k
,
l
)
/
lookup_intensity
(
sigma
,
h
,
k
,
l
));
snr
[
bin
]
+=
val
/
esd
;
snr_total
+=
val
/
esd
;
nmeas
++
;
nmeastot
+=
lookup_count
(
counts
,
h
,
k
,
l
);
var
[
bin
]
+=
pow
(
val
-
mean
[
bin
],
2
.
0
);
}
STATUS
(
"overall <snr> = %f
\n
"
,
snr_total
/
(
double
)
nmeas
);
STATUS
(
"%i measurements in total.
\n
"
,
nmeastot
);
...
...
@@ -224,15 +262,22 @@ static void plot_shells(const double *ref, ReflItemList *items, UnitCell *cell,
nout
);
}
fprintf
(
fh
,
"1/d centre # refs Possible Compl "
"Meas Red SNR Std dev Mean
\n
"
);
for
(
i
=
0
;
i
<
NBINS
;
i
++
)
{
double
r
,
cen
;
double
cen
;
cen
=
rmins
[
i
]
+
(
rmaxs
[
i
]
-
rmins
[
i
])
/
2
.
0
;
r
=
(
num
[
i
]
/
den
)
*
((
double
)
ctot
/
cts
[
i
]);
fprintf
(
fh
,
"%f %i %i %5.2f %i %f %f
\n
"
,
cen
*
1.0e-9
,
measured
[
i
],
possible
[
i
],
100
.
0
*
(
float
)
measured
[
i
]
/
possible
[
i
],
measurements
[
i
],
(
float
)
measurements
[
i
]
/
measured
[
i
],
(
snr
[
i
]
/
(
double
)
measured
[
i
]));
fprintf
(
fh
,
"%10.3f %8i %8i %6.2f %10i %5.1f %5.2f %10.2f %10.2f
\n
"
,
cen
*
1.0e-9
,
measured
[
i
],
possible
[
i
],
100
.
0
*
(
float
)
measured
[
i
]
/
possible
[
i
],
measurements
[
i
],
(
float
)
measurements
[
i
]
/
measured
[
i
],
snr
[
i
]
/
(
double
)
measured
[
i
],
sqrt
(
var
[
i
]
/
measured
[
i
]),
mean
[
i
]);
}
...
...
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