DiffractionLibrary

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

Bases: dict

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

Attributes:

identifierslist of strings/ints

A list of phase identifiers referring to different atomic structures.

structureslist of diffpy.structure.Structure objects.

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

diffraction_generatorDiffractionGenerator

Diffraction generator used to generate this library.

reciprocal_radiusfloat

Maximum g-vector magnitude for peaks in the library.

with_direct_beambool

Whether the direct beam included in the library or not.

Methods

DiffractionLibrary.clear()
DiffractionLibrary.copy()
DiffractionLibrary.fromkeys(iterable[, value])	Create a new dictionary with keys from iterable and values set to value.
DiffractionLibrary.get(key[, default])	Return the value for key if key is in the dictionary, else default.
DiffractionLibrary.get_library_entry([...])	Extracts a single DiffractionLibrary entry.
DiffractionLibrary.items()
DiffractionLibrary.keys()
DiffractionLibrary.pickle_library(filename)	Saves a diffraction library in the pickle format.
DiffractionLibrary.pop(key[, default])	If the key is not found, return the default if given; otherwise, raise a KeyError.
DiffractionLibrary.popitem(/)	Remove and return a (key, value) pair as a 2-tuple.
DiffractionLibrary.setdefault(key[, default])	Insert key with a value of default if key is not in the dictionary.
DiffractionLibrary.update([E, ]**F)	If E is present and has a .keys() method, then does: for k in E: D[k] = E[k] If E is present and lacks a .keys() method, then does: for k, v in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]
DiffractionLibrary.values()

Examples using DiffractionLibrary

0.5.x –> 0.6.x Migration Guide

0.5.x --> 0.6.x Migration Guide