simulate_kinematic_scattering

diffsims.utils.sim_utils.simulate_kinematic_scattering(atomic_coordinates, element, accelerating_voltage, simulation_size=256, max_k=1.5, illumination='plane_wave', sigma=20, scattering_params='lobato')

Simulate electron scattering from arrangement of atoms comprising one elemental species.

Parameters:

atomic_coordinatesarray

Array specifying atomic coordinates in structure.

elementstr

Element symbol, e.g. “C”.

accelerating_voltagefloat

Accelerating voltage in keV.

simulation_sizeint

Simulation size, n, specifies the n x n array size for the simulation calculation.

max_kfloat

Maximum scattering vector magnitude in reciprocal angstroms.

illuminationstr

Either ‘plane_wave’ or ‘gaussian_probe’ illumination

sigmafloat

Gaussian probe standard deviation, used when illumination == ‘gaussian_probe’

scattering_paramsstr

Type of scattering factor calculation to use. One of ‘lobato’, ‘xtables’.

Returns:

simulationElectronDiffraction

ElectronDiffraction simulation.