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Oleksii Turkot
CrystFEL
Commits
69a6f756
Commit
69a6f756
authored
Jun 07, 2010
by
Thomas White
Browse files
process_hkl: Configurable PDB file
parent
926200a1
Changes
1
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Inline
Side-by-side
src/process_hkl.c
View file @
69a6f756
...
...
@@ -42,6 +42,7 @@ static void show_help(const char *s)
" -i, --input=<filename> Specify input filename (
\"
-
\"
for stdin).
\n
"
" -o, --output=<filename> Specify output filename for merged intensities
\n
"
" (don't specify for no output).
\n
"
" -p, --pdb=<filename> PDB file to use (default: molecule.pdb).
\n
"
"
\n
"
" --max-only Take the integrated intensity to be equal to the
\n
"
" maximum intensity measured for that reflection.
\n
"
...
...
@@ -245,6 +246,7 @@ int main(int argc, char *argv[])
unsigned
int
*
new_counts
=
NULL
;
unsigned
int
n_total_patterns
;
unsigned
int
*
truecounts
=
NULL
;
char
*
pdb
=
NULL
;
float
f0
;
int
f0_valid
;
...
...
@@ -261,12 +263,13 @@ int main(int argc, char *argv[])
{
"compare-with"
,
0
,
NULL
,
'c'
},
{
"sum"
,
0
,
&
config_sum
,
1
},
{
"detwin"
,
0
,
&
config_detwin
,
1
},
{
"scale"
,
0
,
&
config_scale
,
1
},
{
"scale"
,
0
,
&
config_scale
,
1
},
{
"pdb"
,
1
,
NULL
,
'p'
},
{
0
,
0
,
NULL
,
0
}
};
/* Short options */
while
((
c
=
getopt_long
(
argc
,
argv
,
"hi:e:ro:"
,
longopts
,
NULL
))
!=
-
1
)
{
while
((
c
=
getopt_long
(
argc
,
argv
,
"hi:e:ro:
p:
"
,
longopts
,
NULL
))
!=
-
1
)
{
switch
(
c
)
{
case
'h'
:
{
...
...
@@ -304,6 +307,11 @@ int main(int argc, char *argv[])
break
;
}
case
'p'
:
{
pdb
=
strdup
(
optarg
);
break
;
}
case
0
:
{
break
;
}
...
...
@@ -329,9 +337,13 @@ int main(int argc, char *argv[])
trueref
=
NULL
;
}
if
(
pdb
==
NULL
)
{
pdb
=
strdup
(
"molecule.pdb"
);
}
model
=
new_list_intensity
();
model_counts
=
new_list_count
();
cell
=
load_cell_from_pdb
(
"molecule.
pdb
"
);
cell
=
load_cell_from_pdb
(
pdb
);
new_pattern
=
new_list_intensity
();
new_counts
=
new_list_count
();
...
...
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