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Oleksii Turkot
CrystFEL
Commits
82170d86
Commit
82170d86
authored
Feb 05, 2010
by
Thomas White
Browse files
Add --no-sfac option for ignoring structure factors
parent
1374dfa3
Changes
4
Hide whitespace changes
Inline
Side-by-side
src/diffraction.c
View file @
82170d86
...
...
@@ -133,7 +133,7 @@ double water_intensity(struct rvec q, double en,
}
void
get_diffraction
(
struct
image
*
image
,
int
na
,
int
nb
,
int
nc
)
void
get_diffraction
(
struct
image
*
image
,
int
na
,
int
nb
,
int
nc
,
int
no_sfac
)
{
int
x
,
y
;
double
ax
,
ay
,
az
;
...
...
@@ -158,11 +158,13 @@ void get_diffraction(struct image *image, int na, int nb, int nc)
na
,
nb
,
nc
,
na
*
a
/
1.0e-9
,
nb
*
b
/
1.0e-9
,
nc
*
c
/
1.0e-9
);
image
->
sfacs
=
malloc
(
image
->
width
*
image
->
height
*
sizeof
(
double
complex
));
*
sizeof
(
double
complex
));
if
(
image
->
molecule
->
reflections
==
NULL
)
{
get_reflections_cached
(
image
->
molecule
,
ph_lambda_to_en
(
image
->
lambda
));
if
(
!
no_sfac
)
{
if
(
image
->
molecule
->
reflections
==
NULL
)
{
get_reflections_cached
(
image
->
molecule
,
ph_lambda_to_en
(
image
->
lambda
));
}
}
for
(
x
=
0
;
x
<
image
->
width
;
x
++
)
{
...
...
@@ -177,8 +179,12 @@ void get_diffraction(struct image *image, int na, int nb, int nc)
f_lattice
=
lattice_factor
(
q
,
ax
,
ay
,
az
,
bx
,
by
,
bz
,
cx
,
cy
,
cz
,
na
,
nb
,
nc
);
f_molecule
=
molecule_factor
(
image
->
molecule
,
q
,
if
(
no_sfac
)
{
f_molecule
=
1
.
0
;
}
else
{
f_molecule
=
molecule_factor
(
image
->
molecule
,
q
,
ax
,
ay
,
az
,
bx
,
by
,
bz
,
cx
,
cy
,
cz
);
}
val
=
f_molecule
*
f_lattice
;
image
->
sfacs
[
x
+
image
->
width
*
y
]
=
val
;
...
...
src/diffraction.h
View file @
82170d86
...
...
@@ -19,7 +19,8 @@
#include
"image.h"
#include
"cell.h"
extern
void
get_diffraction
(
struct
image
*
image
,
int
na
,
int
nb
,
int
nc
);
extern
void
get_diffraction
(
struct
image
*
image
,
int
na
,
int
nb
,
int
nc
,
int
nosfac
);
extern
double
water_intensity
(
struct
rvec
q
,
double
en
,
double
beam_r
,
double
water_r
);
...
...
src/indexamajig.c
View file @
82170d86
...
...
@@ -259,7 +259,7 @@ int main(int argc, char *argv[])
image
.
data
=
NULL
;
get_diffraction
(
&
image
,
8
,
8
,
8
);
get_diffraction
(
&
image
,
8
,
8
,
8
,
0
);
if
(
image
.
molecule
==
NULL
)
{
ERROR
(
"Couldn't open molecule.pdb
\n
"
);
return
1
;
...
...
src/pattern_sim.c
View file @
82170d86
...
...
@@ -156,6 +156,7 @@ int main(int argc, char *argv[])
int
config_nowater
=
0
;
int
config_nonoise
=
0
;
int
config_nobloom
=
0
;
int
config_nosfac
=
0
;
int
number
=
1
;
/* Index for the current image */
int
n_images
=
1
;
/* Generate one image by default */
int
done
=
0
;
...
...
@@ -171,6 +172,7 @@ int main(int argc, char *argv[])
{
"no-water"
,
0
,
&
config_nowater
,
1
},
{
"no-noise"
,
0
,
&
config_nonoise
,
1
},
{
"no-bloom"
,
0
,
&
config_nobloom
,
1
},
{
"no-sfac"
,
0
,
&
config_nosfac
,
1
},
{
0
,
0
,
NULL
,
0
}
};
...
...
@@ -272,7 +274,7 @@ int main(int argc, char *argv[])
image
.
twotheta
=
NULL
;
image
.
hdr
=
NULL
;
get_diffraction
(
&
image
,
na
,
nb
,
nc
);
get_diffraction
(
&
image
,
na
,
nb
,
nc
,
config_nosfac
);
if
(
image
.
molecule
==
NULL
)
{
ERROR
(
"Couldn't open molecule.pdb
\n
"
);
return
1
;
...
...
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