Add a diffraction module for handling of reciprocal lattice points and structure factors #197
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Description
A diffraction module to enable easy creation, storage and manipulation of reciprocal lattice points (Miller indices/Kikuchi bands), which stores
The class is loosely based upon EMsoft's
gnode
type (https://github.com/EMsoft-org/EMsoft/blob/develop/Source/EMsoftLib/typedefs.f90#L1238).It needs a well defined crystal structure as a
orix.crystal_map.Phase
object, which conveniently storesdiffpy.structure.Structure
,diffpy.structure.SpaceGroup
andorix.quaternion.symmetry.Symmetry
objects.The reciprocal lattice point indices are stored as
orix.vector3d.Vector3d
objects, which allows use of theVector3d.unique()
method to get unique indices, compute the multiplicity and other useful things.Checklist
Minimal example of the bug fix or new feature
For reviewers
later.
__init__.py
.the unreleased section in
doc/changelog.rst
.