r""" Polydispersity in the bilayer thickness can be applied from the GUI. Definition ---------- The scattering intensity $I(q)$ for dilute, randomly oriented, "infinitely large" sheets or lamellae is .. math:: I(q) = \text{scale}\frac{2\pi P(q)}{q^2\delta} + \text{background} The form factor is .. math:: P(q) = \frac{2\Delta\rho^2}{q^2}(1-\cos(q\delta)) = \frac{4\Delta\rho^2}{q^2}\sin^2\left(\frac{q\delta}{2}\right) where $\delta$ is the total layer thickness and $\Delta\rho$ is the scattering length density difference. This is the limiting form for a spherical shell of infinitely large radius. Note that the division by $\delta$ means that $scale$ in sasview is the volume fraction of sheet, $\phi = S\delta$ where $S$ is the area of sheet per unit volume. $S$ is half the Porod surface area per unit volume of a thicker layer (as that would include both faces of the sheet). The 2D scattering intensity is calculated in the same way as 1D, where the $q$ vector is defined as .. math:: q = \sqrt{q_x^2 + q_y^2} References ---------- .. [#] F Nallet, R Laversanne, and D Roux, *J. Phys. II France*, 3, (1993) 487-502 .. [#] J Berghausen, J Zipfel, P Lindner, W Richtering, *J. Phys. Chem. B*, 105, (2001) 11081-11088 Source ------ `lamellar.py `_ Authorship and Verification ---------------------------- * **Author:** * **Last Modified by:** * **Last Reviewed by:** * **Source added by :** Steve King **Date:** March 25, 2019 """ import numpy as np from numpy import inf name = "lamellar" title = "Lyotropic lamellar phase with uniform SLD and random distribution" description = """\ [Dilute Lamellar Form Factor](from a lyotropic lamellar phase) I(q)= 2*pi*P(q)/(delta *q^(2)), where P(q)=2*(contrast/q)^(2)*(1-cos(q*delta))^(2)) thickness = layer thickness sld = layer scattering length density sld_solvent = solvent scattering length density background = incoherent background scale = scale factor """ category = "shape:lamellae" # pylint: disable=bad-whitespace, line-too-long # ["name", "units", default, [lower, upper], "type","description"], parameters = [ ["thickness", "Ang", 50, [0, inf], "volume", "total layer thickness" ], ["sld", "1e-6/Ang^2", 1, [-inf, inf], "sld", "Layer scattering length density" ], ["sld_solvent", "1e-6/Ang^2", 6, [-inf, inf], "sld", "Solvent scattering length density" ], ] # pylint: enable=bad-whitespace, line-too-long # No volume normalization despite having a volume parameter # This should perhaps be volume normalized? - it is! form_volume = """ return 1.0; """ Iq = """ const double sub = sld - sld_solvent; const double qsq = q*q; // Original expression //return 4.0e-4*M_PI*sub*sub/qsq * (1.0-cos(q*thickness)) / (thickness*qsq); // const double alpha = fmod(q*thickness+0.1, 2.0*M_PI)-0.1; // Use small angle fix 1-cos(theta) = 2 sin^2(theta/2) const double sinq2 = sin(0.5*q*thickness); return 4.0e-4*M_PI*sub*sub/qsq * 2.0*sinq2*sinq2 / (thickness*qsq); """ def random(): """Return a random parameter set for the model.""" thickness = 10**np.random.uniform(1, 4) pars = dict( thickness=thickness, ) return pars demo = dict(scale=1, background=0, sld=6, sld_solvent=1, thickness=40, thickness_pd=0.2, thickness_pd_n=40) # [(qx1, qy1), (qx2, qy2), ...], [I(qx1,qy1), I(qx2,qy2), ...]], tests = [ [{'scale': 1.0, 'background': 0.0, 'thickness': 50.0, 'sld': 1.0, 'sld_solvent': 6.3, 'thickness_pd': 0.0}, [0.001], [882289.54309]] ] # ADDED by: converted by PAK? (or RKH?) # ON: 16Mar2016 - RKH adding unit tests from sasview to early 2015 conversion