StructureLibrary#

class diffsims.libraries.structure_library.StructureLibrary(identifiers, structures, orientations)[source]#

A dictionary containing all the structures and their associated rotations in the .struct_lib attribute.

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.
orientationslist: A list over identifiers of lists of euler angles (as tuples) in the rzxz convention and in degrees.

Methods

`StructureLibrary.from_orientation_lists`(...)	Creates a structure library from "manual" orientation lists
`StructureLibrary.get_library_size`([to_print])	Returns the the total number of orientations in the current StructureLibrary object.

Examples using `StructureLibrary`#

0.5.x --> 0.6.x Migration Guide