dabax.common_tools

Common calculation tools for X-ray crystallography (structure factors, Bragg metric, atomic data).

Functions

atomic_names()	Return a list of element names indexed by atomic number (index 0 = Vacuum).
atomic_number(symbol)	Return the atomic number for a given element symbol.
atomic_symbols()	Return a list of element symbols indexed by atomic number (index 0 = Vacuum).
bragg_metrictensor(a, b, c, a1, a2, a3[, ...])	Returns the metric tensor in the reciprocal space
calculate_f0_from_f0coeff(f0coeff, ratio)	Evaluate f0 from its parametric coefficients.
f0_interpolate_coefficients(charge, ...[, ...])	Interpolate f0 coefficients between available ionic charges.
f0_xop(Z)	Returns the f0 value as stired in the f0_xop DABAX file:
f0_xop_with_fractional_charge(Z[, charge])
f0_xop_with_fractional_charge_data(Z)	Return the tabulated f0 coefficient data for fractional charges for element Z.
lorentz(theta_bragg_deg[, return_what])	This function returns the Lorentz factor, polarization factor (unpolarized beam), geometric factor, or a combination of them.
parse_formula(formula[, verbose])	Parse a chemical formula string into lists of atomic numbers and stoichiometric coefficients.