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Oleksii Turkot
CrystFEL
Commits
2059ec75
Commit
2059ec75
authored
Mar 29, 2010
by
Thomas White
Browse files
compare_hkl: Display R-factor
parent
fc441baf
Changes
3
Hide whitespace changes
Inline
Side-by-side
src/Makefile.am
View file @
2059ec75
...
...
@@ -38,7 +38,8 @@ endif
get_hkl_SOURCES
=
get_hkl.c sfac.c cell.c utils.c reflections.c
get_hkl_LDADD
=
@LIBS@
compare_hkl_SOURCES
=
compare_hkl.c sfac.c cell.c utils.c reflections.c
compare_hkl_SOURCES
=
compare_hkl.c sfac.c cell.c utils.c reflections.c
\
statistics.c
compare_hkl_LDADD
=
@LIBS@
powder_plot_SOURCES
=
powder_plot.c cell.c utils.c image.c hdf5-file.c
\
...
...
src/Makefile.in
View file @
2059ec75
...
...
@@ -52,7 +52,8 @@ CONFIG_CLEAN_VPATH_FILES =
am__installdirs
=
"
$(DESTDIR)$(bindir)
"
PROGRAMS
=
$(bin_PROGRAMS)
am_compare_hkl_OBJECTS
=
compare_hkl.
$(OBJEXT)
sfac.
$(OBJEXT)
\
cell.
$(OBJEXT)
utils.
$(OBJEXT)
reflections.
$(OBJEXT)
cell.
$(OBJEXT)
utils.
$(OBJEXT)
reflections.
$(OBJEXT)
\
statistics.
$(OBJEXT)
compare_hkl_OBJECTS
=
$(am_compare_hkl_OBJECTS)
compare_hkl_DEPENDENCIES
=
am_get_hkl_OBJECTS
=
get_hkl.
$(OBJEXT)
sfac.
$(OBJEXT)
cell.
$(OBJEXT)
\
...
...
@@ -239,7 +240,9 @@ indexamajig_LDADD = @LIBS@
@HAVE_GTK_TRUE@
hdfsee_LDADD
=
@LIBS@
get_hkl_SOURCES
=
get_hkl.c sfac.c cell.c utils.c reflections.c
get_hkl_LDADD
=
@LIBS@
compare_hkl_SOURCES
=
compare_hkl.c sfac.c cell.c utils.c reflections.c
compare_hkl_SOURCES
=
compare_hkl.c sfac.c cell.c utils.c reflections.c
\
statistics.c
compare_hkl_LDADD
=
@LIBS@
powder_plot_SOURCES
=
powder_plot.c cell.c utils.c image.c hdf5-file.c
\
detector.c
...
...
src/compare_hkl.c
View file @
2059ec75
...
...
@@ -24,6 +24,7 @@
#include
"utils.h"
#include
"sfac.h"
#include
"reflections.h"
#include
"statistics.h"
static
void
show_help
(
const
char
*
s
)
...
...
@@ -49,6 +50,12 @@ int main(int argc, char *argv[])
char
*
afile
=
NULL
;
char
*
bfile
=
NULL
;
signed
int
h
,
k
,
l
;
double
scale
,
R
;
unsigned
int
*
c1
;
unsigned
int
*
c2
;
unsigned
int
*
cjoint
;
int
i
;
int
nc1
,
nc2
,
ncom
;
/* Long options */
const
struct
option
longopts
[]
=
{
...
...
@@ -93,12 +100,14 @@ int main(int argc, char *argv[])
}
cell
=
load_cell_from_pdb
(
"molecule.pdb"
);
ref1
=
read_reflections
(
afile
,
NULL
);
c1
=
new_list_count
();
ref1
=
read_reflections
(
afile
,
c1
);
if
(
ref1
==
NULL
)
{
ERROR
(
"Couldn't open file '%s'
\n
"
,
afile
);
return
1
;
}
ref2
=
read_reflections
(
bfile
,
NULL
);
c2
=
new_list_count
();
ref2
=
read_reflections
(
bfile
,
c2
);
if
(
ref2
==
NULL
)
{
ERROR
(
"Couldn't open file '%s'
\n
"
,
bfile
);
return
1
;
...
...
@@ -122,6 +131,20 @@ int main(int argc, char *argv[])
}
}
cjoint
=
new_list_count
();
nc1
=
0
;
nc2
=
0
;
ncom
=
0
;
for
(
i
=
0
;
i
<
IDIM
*
IDIM
*
IDIM
;
i
++
)
{
cjoint
[
i
]
=
c1
[
i
]
&&
c2
[
i
];
nc1
+=
c1
[
i
];
nc2
+=
c2
[
i
];
ncom
+=
cjoint
[
i
];
}
STATUS
(
"%i,%i reflections: %i in common
\n
"
,
nc1
,
nc2
,
ncom
);
R
=
stat_r2
(
ref1
,
ref2
,
cjoint
,
IDIM
*
IDIM
*
IDIM
,
&
scale
);
STATUS
(
"R2 = %5.4f %% (scale=%5.2f)
\n
"
,
R
*
100
.
0
,
scale
);
if
(
outfile
!=
NULL
)
{
write_reflections
(
outfile
,
NULL
,
out
,
1
,
cell
);
}
...
...
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