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Oleksii Turkot
CrystFEL
Commits
747ef478
Commit
747ef478
authored
Nov 15, 2019
by
Thomas White
Browse files
get_hkl: Fix resolution cutoff
The units needed to be clarified.
parent
39f9e154
Changes
1
Hide whitespace changes
Inline
Side-by-side
src/get_hkl.c
View file @
747ef478
...
...
@@ -406,6 +406,7 @@ static RefList *trim_centrics(RefList *in, const SymOpList *sym)
}
/* lowres and highres are 1/d values in m^-1 */
static
RefList
*
apply_resolution_cutoff
(
RefList
*
input
,
double
lowres
,
double
highres
,
UnitCell
*
cell
)
{
...
...
@@ -424,14 +425,13 @@ static RefList *apply_resolution_cutoff(RefList *input, double lowres,
double
res
;
get_indices
(
refl
,
&
h
,
&
k
,
&
l
);
res
=
2
.
0
*
resolution
(
cell
,
h
,
k
,
l
);
if
(
(
res
<
1e10
/
highres
)
&&
(
res
>
1e10
/
lowres
)
)
{
if
(
(
res
<
highres
)
&&
(
res
>
lowres
)
)
{
Reflection
*
a
;
a
=
add_refl
(
n
,
h
,
k
,
l
);
copy_data
(
a
,
refl
);
}
}
cell_free
(
cell
);
reflist_free
(
input
);
return
n
;
}
...
...
@@ -464,8 +464,8 @@ int main(int argc, char *argv[])
char
*
cellfile
=
NULL
;
char
*
reindex_str
=
NULL
;
SymOpList
*
reindex
=
NULL
;
float
lowres
=
0
.
0
;
double
highres
=
INFINITY
;
float
lowres
=
0
.
0
;
/* 1/d value */
double
highres
=
INFINITY
;
/* 1/d value */
UnitCell
*
cell
=
NULL
;
/* Long options */
...
...
@@ -553,6 +553,8 @@ int main(int argc, char *argv[])
ERROR
(
"Invalid value for --lowres
\n
"
);
return
1
;
}
lowres
/=
1e10
;
/* Angstroms -> m */
lowres
=
1
.
0
/
lowres
;
/* m -> m^-1 */
break
;
case
0
:
...
...
@@ -581,6 +583,11 @@ int main(int argc, char *argv[])
/* Convert Angstroms -> m */
cutn1
/=
1e10
;
cutn2
/=
1e10
;
cutn3
/=
1e10
;
/* Convert m -> m^-1 */
cutn1
=
1
.
0
/
cutn1
;
cutn2
=
1
.
0
/
cutn2
;
cutn3
=
1
.
0
/
cutn3
;
/* Set isotropic cutoff to the largest */
highres
=
biggest
(
cutn1
,
biggest
(
cutn2
,
cutn3
));
...
...
@@ -589,7 +596,13 @@ int main(int argc, char *argv[])
char
*
rval
;
errno
=
0
;
/* highres is in m */
highres
=
strtod
(
cutoff_str
,
&
rval
);
/* Convert Angstroms -> m -> m^-1 */
highres
/=
1e10
;
highres
=
1
.
0
/
highres
;
if
(
*
rval
!=
'\0'
)
{
ERROR
(
"Invalid value for --cutoff-angstroms.
\n
"
);
return
1
;
...
...
@@ -655,8 +668,7 @@ int main(int argc, char *argv[])
mero
=
NULL
;
}
if
(
(
expand
!=
NULL
)
||
(
holo
!=
NULL
)
||
config_trimc
||
config_multi
)
{
if
(
(
expand
!=
NULL
)
||
(
holo
!=
NULL
)
||
config_trimc
||
config_multi
)
{
if
(
mero
==
NULL
)
{
ERROR
(
"You must specify the point group with -y.
\n
"
);
}
...
...
@@ -821,9 +833,9 @@ int main(int argc, char *argv[])
get_indices
(
refl
,
&
h
,
&
k
,
&
l
);
sum
=
pow
(
h
*
as
*
cutn1
,
2
.
0
);
sum
+=
pow
(
k
*
bs
*
cutn2
,
2
.
0
);
sum
+=
pow
(
l
*
cs
*
cutn3
,
2
.
0
);
sum
=
pow
(
h
*
as
/
cutn1
,
2
.
0
);
sum
+=
pow
(
k
*
bs
/
cutn2
,
2
.
0
);
sum
+=
pow
(
l
*
cs
/
cutn3
,
2
.
0
);
if
(
sum
<
1
.
0
)
{
Reflection
*
a
;
...
...
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