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.
- structure
- 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.
- coeffs