| Top |
| 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.