StructureLibrary#
- class diffsims.libraries.structure_library.StructureLibrary(identifiers, structures, orientations)[source]#
Bases:
object
A dictionary containing all the structures and their associated rotations in the .struct_lib attribute.
- 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.
- orientations#
A list over identifiers of lists of euler angles (as tuples) in the rzxz convention and in degrees.
- Type:
Methods
StructureLibrary.from_crystal_systems
(...[, ...])Creates a structure library from crystal system derived 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.