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.

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.

reciprocal_radiusfloat

Maximum reciprocal radius used when generating the library.

Methods

DiffractionVectorLibrary.clear()
DiffractionVectorLibrary.copy()
DiffractionVectorLibrary.fromkeys(iterable)	Create a new dictionary with keys from iterable and values set to value.
DiffractionVectorLibrary.get(key[, default])	Return the value for key if key is in the dictionary, else default.
DiffractionVectorLibrary.items()
DiffractionVectorLibrary.keys()
DiffractionVectorLibrary.pickle_library(filename)	Saves a vector library in the pickle format.
DiffractionVectorLibrary.pop(key[, default])	If the key is not found, return the default if given; otherwise, raise a KeyError.
DiffractionVectorLibrary.popitem(/)	Remove and return a (key, value) pair as a 2-tuple.
DiffractionVectorLibrary.setdefault(key[, ...])	Insert key with a value of default if key is not in the dictionary.
DiffractionVectorLibrary.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]
DiffractionVectorLibrary.values()