DiffractionVectorLibrary

class diffsims.libraries.vector_library.DiffractionVectorLibrary(*args, **kwargs)

Bases: dict

Maps crystal structure (phase) to diffraction vectors.

The library is a dictionary mapping from a phase name to phase information. The phase information is stored as a dictionary with the following entries:

‘indices’np.array

List of peak indices [hkl1, hkl2] as a 2D array.

‘measurements’np.array

List of vector measurements [len1, len2, angle] in the same order as the indices. Lengths in reciprocal Angstrom and angles in radians.

identifiers

A list of phase identifiers referring to different atomic structures.

Type:

list of strings/ints

structures

A list of diffpy.structure.Structure objects describing the atomic structure associated with each phase in the library.

Type:

list of diffpy.structure.Structure objects.

reciprocal_radius

Maximum reciprocal radius used when generating the library.

Type:

float

Methods

DiffractionVectorLibrary.pickle_library(filename)

Saves a vector library in the pickle format.