r""" This model provides the scattering intensity, $I(q) = P(q) S(q)$, for a lamellar phase where a random distribution in solution are assumed. Here a Caille $S(q)$ is used for the lamellar stacks. Definition ---------- The scattering intensity $I(q)$ is .. math:: I(q) = 2\pi \frac{P(q)S(q)}{q^2\delta } The form factor is .. math:: P(q) = \frac{2\Delta\rho^2}{q^2}\left(1-\cos q\delta \right) and the structure factor is .. math:: S(q) = 1 + 2 \sum_1^{N-1}\left(1-\frac{n}{N}\right) \cos(qdn)\exp\left(-\frac{2q^2d^2\alpha(n)}{2}\right) where .. math:: :nowrap: \begin{align*} \alpha(n) &= \frac{\eta_{cp}}{4\pi^2} \left(\ln(\pi n)+\gamma_E\right) && \\ \gamma_E &= 0.5772156649 && \text{Euler's constant} \\ \eta_{cp} &= \frac{q_o^2k_B T}{8\pi\sqrt{K\overline{B}}} && \text{Caille constant} \end{align*} Here $d$ = (repeat) d_spacing, $\delta$ = bilayer thickness, the contrast $\Delta\rho$ = SLD(headgroup) - SLD(solvent), $K$ = smectic bending elasticity, $B$ = compression modulus, and $N$ = number of lamellar plates (*n_plates*). NB: **When the Caille parameter is greater than approximately 0.8 to 1.0, the assumptions of the model are incorrect.** And due to a complication of the model function, users are responsible for making sure that all the assumptions are handled accurately (see the original reference below for more details). Non-integer numbers of stacks are calculated as a linear combination of results for the next lower and higher values. 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 also in J. Phys. Chem. B, 105, (2001) 11081-11088 """ import numpy as np from numpy import inf name = "lamellar_stack_caille" title = "Random lamellar sheet with Caille structure factor" description = """\ [Random lamellar phase with Caille structure factor] randomly oriented stacks of infinite sheets with Caille S(Q), having polydisperse spacing. sld = sheet scattering length density sld_solvent = solvent scattering length density background = incoherent background scale = scale factor """ category = "shape:lamellae" single = False # TODO: check # pylint: disable=bad-whitespace, line-too-long # ["name", "units", default, [lower, upper], "type","description"], parameters = [ ["thickness", "Ang", 30.0, [0, inf], "volume", "sheet thickness"], ["Nlayers", "", 20, [1, inf], "", "Number of layers"], ["d_spacing", "Ang", 400., [0.0,inf], "volume", "lamellar d-spacing of Caille S(Q)"], ["Caille_parameter", "1/Ang^2", 0.1, [0.0,0.8], "", "Caille parameter"], ["sld", "1e-6/Ang^2", 6.3, [-inf,inf], "sld", "layer scattering length density"], ["sld_solvent", "1e-6/Ang^2", 1.0, [-inf,inf], "sld", "Solvent scattering length density"], ] # pylint: enable=bad-whitespace, line-too-long source = ["lamellar_stack_caille.c"] def random(): total_thickness = 10**np.random.uniform(2, 4.7) Nlayers = np.random.randint(2, 200) d_spacing = total_thickness / Nlayers thickness = d_spacing * np.random.uniform(0, 1) Caille_parameter = np.random.uniform(0, 0.8) pars = dict( thickness=thickness, Nlayers=Nlayers, d_spacing=d_spacing, Caille_parameter=Caille_parameter, ) return pars # No volume normalization despite having a volume parameter # This should perhaps be volume normalized? form_volume = """ return 1.0; """ demo = dict(scale=1, background=0, thickness=67., Nlayers=3.75, d_spacing=200., Caille_parameter=0.268, sld=1.0, sld_solvent=6.34, thickness_pd=0.1, thickness_pd_n=100, d_spacing_pd=0.05, d_spacing_pd_n=40) # tests = [ [{'scale': 1.0, 'background': 0.0, 'thickness': 30., 'Nlayers': 20.0, 'd_spacing': 400., 'Caille_parameter': 0.1, 'sld': 6.3, 'sld_solvent': 1.0, 'thickness_pd': 0.0, 'd_spacing_pd': 0.0}, [0.001], [28895.13397]] ] # ADDED by: RKH ON: 18Mar2016 converted from sasview previously, now renaming everything & sorting the docs