sanitise_phase#
- ReciprocalLatticeVector.sanitise_phase()[source]#
Sanitise the
phase
inplace for calculation of structure factors.The phase is sanitised when it’s
structure
has an expanded unit cell with all symmetrically atom positions filled, and the atoms have theirelement
set to a string, e.g. “Al”.Examples
See
ReciprocalLatticeVector
for the creation ofrlv
>>> rlv ReciprocalLatticeVector (2,), al (m-3m) [[1. 1. 1.] [2. 0. 0.]] >>> rlv.phase.structure [Al 0.000000 0.000000 1.000000 1.0000] >>> rlv.sanitise_phase() >>> rlv.phase.structure [Al 0.000000 0.000000 0.000000 1.0000, Al 0.000000 0.500000 0.500000 1.0000, Al 0.500000 0.000000 0.500000 1.0000, Al 0.500000 0.500000 0.000000 1.0000]