get_vectorized_list_for_atomic_scattering_factors#

diffsims.utils.sim_utils.get_vectorized_list_for_atomic_scattering_factors(structure, debye_waller_factors, scattering_params)[source]#

Create a flattened array of coeffs, fcoords and occus for vectorized computation of atomic scattering factors.

Note: The dimensions of the returned objects are not necessarily the same size as the number of atoms in the structure as each partially occupied specie occupies its own position in the flattened array.

Parameters:

structure (diffpy.structure.Structure) – The atomic structure for which scattering factors are required.
debye_waller_factors (dist) – Debye-Waller factors for atoms in the structure.
scattering_params (string) – The type of scattering params to use. “lobato”, “xtables”, and None are supported.

Returns:

coeffs (numpy.ndarray) – Coefficients of atomic scattering factor parameterization for each atom.
fcoords (numpy.ndarray) – Fractional coordinates of each atom in structure.
occus (numpy.ndarray) – Occupancy of each atomic site.
dwfactors (numpy.ndarray) – Debye-Waller factors for each atom in the structure.