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int | write_reflist () |
int | write_reflist_2 () |
void | write_reflections_to_file () |
RefList * | read_reflections () |
RefList * | read_reflections_from_file () |
RefList * | asymmetric_indices () |
RefList * | res_cutoff () |
int | check_list_symmetry () |
RefList * | copy_reflist () |
int | find_equiv_in_list () |
void | resolution_limits () |
double | max_intensity () |
int write_reflist (const char *filename
,RefList *list
);
write_reflist
is deprecated and should not be used in newly-written code.
use write_reflist_2()
instead.
This function writes the contents of list
to file
,
Reflections which have a redundancy of zero will not be written.
The resulting list can be read back with read_reflections_from_file()
or
read_reflections()
.
This is a convenience function which simply opens filename
and then calls
write_reflections_to_file.
int write_reflist_2 (const char *filename
,RefList *list
,SymOpList *sym
);
This function writes the contents of list
to file
,
Reflections which have a redundancy of zero will not be written.
The resulting list can be read back with read_reflections_from_file()
or
read_reflections()
.
filename |
Filename |
|
list |
The reflection list to write |
|
sym |
A |
void write_reflections_to_file (FILE *fh
,RefList *list
);
This function writes the contents of list
to fh
,
Reflections which have a redundancy of zero will not be written.
The resulting list can be read back with read_reflections_from_file()
.
RefList *
read_reflections_from_file (FILE *fh
);
This function reads a reflection list from fh
.
RefList * asymmetric_indices (RefList *in
,const SymOpList *sym
);
This function creates a newly allocated copy of in
, but indexed using the
asymmetric indices according to sym
instead of the original indices. The
original indices are stored and can be retrieved using
get_symmetric_indices()
if required.
RefList * res_cutoff (RefList *list
,UnitCell *cell
,double min
,double max
);
Applies a resolution cutoff to list
, returning the new version and freeing
the old version.
int find_equiv_in_list (RefList *list
,signed int h
,signed int k
,signed int l
,const SymOpList *sym
,signed int *hu
,signed int *ku
,signed int *lu
);
void resolution_limits (RefList *list
,UnitCell *cell
,double *rmin
,double *rmax
);
This function calculates the minimum and maximum values of 1/d, where 2dsin(theta) = wavelength. The answers are in m^-1.