calculate_structure_factor#

ReciprocalLatticeVector.calculate_structure_factor(scattering_params='xtables')[source]#

Populate structure_factor with the complex kinematical structure factor \(F_{hkl}\) for each vector.

Parameters:: scattering_params (str) – Which atomic scattering factors to use, either "xtables" (default) or "lobato".

Examples

See ReciprocalLatticeVector for the creation of rlv

>>> rlv
ReciprocalLatticeVector (2,), al (m-3m)
[[1. 1. 1.]
 [2. 0. 0.]]

A unit cell with all asymmetric atom positions is required to calculate structure factors

>>> 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]

>>> rlv.calculate_structure_factor()
>>> rlv.structure_factor  
array([8.46881663-1.55569638e-15j, 7.04777513-8.63103525e-16j])

Default atomic scattering factors are from the International Tables of Crystallography Vol. C Table 4.3.2.3. Alternative scattering factors are available from Lobato and Van Dyck Acta Cryst. (2014). A70, 636-649 https://doi.org/10.1107/S205327331401643X

>>> rlv.calculate_structure_factor("lobato")
>>> rlv.structure_factor  
array([8.44934816-1.55212008e-15j, 7.0387957 -8.62003862e-16j])