structure_factor

Calculation of scattering factors and structure factors.

Functions

get_doyleturner_atomic_scattering_factor(...)	Return the atomic scattering factor f for a certain atom and scattering parameter using Doyle-Turner atomic scattering parameters [Doyle1968].
get_kinematical_atomic_scattering_factor(...)	Return the kinematical (X-ray) atomic scattering factor f for a certain atom and scattering parameter.
get_atomic_scattering_parameters(element[, unit])	Return the eight atomic scattering parameters a_1-4, b_1-4 for elements with atomic numbers Z = 1-98 from Table 12.1 in [DeGraef2007], which are themselves from [Doyle1968] and [Smith1962].
get_element_id_from_string(element_str)	Get periodic element ID for elements \(Z\) = 1-98 from one-two letter string.
find_asymmetric_positions(positions, space_group)	Return the asymmetric atom positions among a set of positions when considering symmetry operations defined by a space group.
get_doyleturner_structure_factor(phase, hkl, ...)	Return the structure factor for a given family of Miller indices using Doyle-Turner atomic scattering parameters [Doyle1968].
get_kinematical_structure_factor(phase, hkl, ...)	Return the kinematical (X-ray) structure factor for a given family of Miller indices.
get_refraction_corrected_wavelength(phase, ...)	Return the refraction corrected relativistic electron wavelength in Ångströms for a given crystal structure and beam energy in V.