Structure

class anri.crystal.Structure(dd_crystal)

Bases: Crystal

A Crystal() with some Symmetry() and some atoms.

Attributes

Structure.ringds	Get an array of per-ring d* values.
Structure.ringhkls	Get a dictionary of ring HKLs, keyed by d*, just like ImageD11.
Structure.ringhkls_arr	Get all hkls with meaningful intensities as a single array.
Structure.ringmult	Get an array of per-ring multiplicities.
Structure.rings_dict	Get a dictionary of dataframes of rings, grouped by ring ID.
Structure.rings_table	Get a dataframe of HKLs with meaningful intensities.
Structure.ringtth	Get an array of per-ring two-theta values.

Methods

Structure.from_cif(filename)

Load a Structure() from a CIF file.