RefList utilities

RefList utilities — Reflection list utilities

Functions

Includes

#include "reflist-utils.h"

Description

There are some utility functions associated with the core RefList.

Functions

write_reflist ()

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.

Parameters

filename

Filename

 

list

The reflection list to write

 

Returns

zero on success, non-zero on failure.


write_reflist_2 ()

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().

Parameters

filename

Filename

 

list

The reflection list to write

 

sym

A SymOpList describing the symmetry of the list

 

Returns

zero on success, non-zero on failure.


read_reflections ()

RefList *
read_reflections (const char *filename);

This function reads a reflection list from a file.

Parameters

filename

Filename to read from

 

Returns

A RefList read from the file, or NULL on error


read_reflections_2 ()

RefList *
read_reflections_2 (const char *filename,
                    char **sym);

This function reads a reflection list from a file, including the symmetry from the header (e.g. "Symmetry: 4/mmm").

Parameters

filename

Filename to read from

 

sym

Pointer to a "char *" at which to store the symmetry

 

Returns

A RefList read from the file, or NULL on error


asymmetric_indices ()

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.

Parameters

in

A RefList

 

sym

A SymOpList

 

Returns

the new RefList, or NULL on failure.


res_cutoff ()

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.

Parameters

list

A RefList

 

cell

A UnitCell with which to calculate 1/d values for list

 

min

Minimum acceptable value of 1/d

 

max

Maximum acceptable value of 1/d

 

Returns

A new RefList with resolution cutoff applied


check_list_symmetry ()

int
check_list_symmetry (RefList *list,
                     const SymOpList *sym);

copy_reflist ()

RefList *
copy_reflist (RefList *list);

Parameters

list

A RefList

 

Returns

A copy of RefList.


find_equiv_in_list ()

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);

resolution_limits ()

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.

Parameters

list

A RefList

 

cell

A UnitCell

 

rmin

Place to store the minimum 1/d value

 

rmax

Place to store the maximum 1/d value

 

max_intensity ()

double
max_intensity (RefList *list);

Parameters

list

A RefList

 

Returns

The maximum intensity in list .


reflist_add_command_and_version ()

void
reflist_add_command_and_version (RefList *list,
                                 int argcv,
                                 char *argv[]);

Types and Values