orsopy.slddb.material module

Class to hold information for one material and allow calculation of x-ray and neutron SLDs for different applications.

class orsopy.slddb.material.PolymerSequence[source]

Bases: str

Used to represent a chain of amino acids. Currently, no checking is done and this is just a string containing the appropriate letters.

class orsopy.slddb.material.Material(elements, dens=None, fu_volume=None, rho_n=None, mu=0.0, xsld=None, xE=None, fu_dens=None, M=None, ID=None, name=None, extra_data=None)[source]

Bases: object

Units used: b: fm fu_volume: Å³ fu_dens: 1/Å³ dens: g/cm³ roh_n: Å^{-2} roh_m: Å^{-2} mu: muB/FU M: kA/m = emu/cm³

property fu_volume

property rho_n

property rho_m

property M

f_of_E(E=8.04116)[source]

rho_of_E(E)[source]

delta_of_E(E)[source]

beta_of_E(E)[source]

mu_of_E(E)[source]

rho_vs_E()[source]

delta_vs_E()[source]

beta_vs_E()[source]

mu_vs_E()[source]

property dens

property fu_mass

property fu_b

property has_ndata

b_of_L(Li)[source]

rho_n_of_L(Li)[source]

b_vs_L()[source]

rho_n_vs_L()[source]

property formula

static convert_subscript(number)[source]

property deuterated

deuterate(fraction)[source]: Return a partially deuterated molecule with fraction of D instead of H.

property edeuterated

property exchanged

property not_exchanged

exchange(D_fraction, D2O_fraction, exchange=0.9)[source]: Return a partially deuterated modlecule within H2O/D2O solution given amount of exchange.