DiffractionLibrary

class diffsims.libraries.diffraction_library.DiffractionLibrary(*args, **kwargs)

Bases: dict

Maps crystal structure (phase) and orientation to simulated diffraction data.

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.

diffraction_generator

Diffraction generator used to generate this library.

Type:

DiffractionGenerator

reciprocal_radius

Maximum g-vector magnitude for peaks in the library.

Type:

float

with_direct_beam

Whether the direct beam included in the library or not.

Type:

bool

Methods

DiffractionLibrary.get_library_entry([...])	Extracts a single DiffractionLibrary entry.
DiffractionLibrary.pickle_library(filename)	Saves a diffraction library in the pickle format.