Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
Oleksii Turkot
CrystFEL
Commits
a19c9ea0
Commit
a19c9ea0
authored
Sep 18, 2010
by
Thomas White
Committed by
Thomas White
Feb 22, 2012
Browse files
process_hkl: Make scaling aware of symmetry
parent
39130511
Changes
1
Hide whitespace changes
Inline
Side-by-side
src/process_hkl.c
View file @
a19c9ea0
...
...
@@ -65,6 +65,8 @@ static void show_help(const char *s)
" -y, --symmetry=<sym> Merge according to point group <sym>.
\n
"
" --reference=<file> Compare against intensities from <file> when
\n
"
" scaling or resolving ambiguities.
\n
"
" The symmetry of the reference list must be the
\n
"
" same as that given with '-y'.
\n
"
" --outstream=<file> Write an annotated version of the input stream
\n
"
" to <file>.
\n
"
);
...
...
@@ -304,19 +306,37 @@ static void merge_pattern(double *model, ReflItemList *observed,
static
void
scale_intensities
(
const
double
*
model
,
ReflItemList
*
model_items
,
double
*
new_pattern
,
ReflItemList
*
new_items
,
double
f0
,
int
f0_valid
)
double
f0
,
int
f0_valid
,
const
char
*
sym
)
{
double
s
;
double
top
=
0
.
0
;
double
bot
=
0
.
0
;
unsigned
int
i
;
ReflItemList
*
items
;
items
=
intersection_items
(
model_items
,
new_items
);
s
=
stat_scale_intensity
(
model
,
new_pattern
,
items
);
delete_items
(
items
);
if
(
f0_valid
)
printf
(
"%f %f
\n
"
,
s
,
f0
);
/* NaN -> abort */
if
(
isnan
(
s
)
)
return
;
for
(
i
=
0
;
i
<
num_items
(
new_items
);
i
++
)
{
double
i1
,
i2
;
struct
refl_item
*
it
;
signed
int
hu
,
ku
,
lu
;
/* Get the next item in the list of new reflections */
it
=
get_item
(
new_items
,
i
);
/* Find the (only) partner in the model */
find_unique_equiv
(
model_items
,
it
->
h
,
it
->
k
,
it
->
l
,
sym
,
&
hu
,
&
ku
,
&
lu
);
i1
=
lookup_intensity
(
model
,
hu
,
ku
,
lu
);
i2
=
lookup_intensity
(
new_pattern
,
it
->
h
,
it
->
k
,
it
->
l
);
top
+=
i1
*
i2
;
bot
+=
i2
*
i2
;
}
s
=
top
/
bot
;
if
(
f0_valid
)
printf
(
"%f %f
\n
"
,
s
,
f0
);
/* Multiply the new pattern up by "s" */
for
(
i
=
0
;
i
<
LIST_SIZE
;
i
++
)
{
...
...
@@ -389,12 +409,12 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved,
if
(
reference
==
NULL
)
{
scale_intensities
(
model
,
observed
,
new_pattern
,
items
,
f0
,
f0_valid
);
f0
,
f0_valid
,
mero
);
}
else
{
scale_intensities
(
reference_i
,
reference
,
new_pattern
,
items
,
f0
,
f0_valid
);
f0
,
f0_valid
,
mero
);
}
}
...
...
@@ -412,7 +432,7 @@ static void merge_all(FILE *fh, double **pmodel, ReflItemList **pobserved,
n_patterns
++
;
clear_items
(
items
);
progress_bar
(
n_patterns
,
n_total_patterns
,
"Merging"
);
progress_bar
(
n_patterns
,
n_total_patterns
-
1
,
"Merging"
);
f0_valid
=
0
;
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment