skued.potential_synthesis

skued.potential_synthesis(reflections, intensities, crystal, mesh)

Synthesize the electrostatic potential from a list of experimental reflections and associated diffracted intensities. Diffraction phases are taken from a known structure

Parameters:

• reflections (iterable of tuples) – Iterable of Miller indices as tuples (e.g. [(0,1,0), (0, -1, 2)])

• intensities (Iterable of floats) – Experimental diffracted intensity for corresponding reflections.

• crystal (crystals.Crystal) – Crystal that gave rise to the diffracted intensities.

• mesh (3-tuple ndarrays, ndim 2 or ndim 3) – Real-space mesh over which to calculate the scattering map. Format should be similar to the output of numpy.meshgrid.

Returns:

out – Electrostatic potential computed over the mesh.

Return type:

ndarray, ndim 2 or ndim 3