r""" This model provides the form factor, $P(q)$, for a spherical particle with a core-shell structure. The form factor is normalized by the particle volume. Definition ---------- The 1D scattering intensity is calculated in the following way (Guinier, 1955) .. math:: P(q) = \frac{\text{scale}}{V} F^2(q) + \text{background} where .. math:: F^2(q)=\frac{3}{V_s}\left[V_c(\rho_c-\rho_s)\frac{\sin(qr_c)-qr_c\cos(qr_c)}{(qr_c)^3}+ V_s(\rho_s-\rho_{solv})\frac{\sin(qr_s)-qr_s\cos(qr_s)}{(qr_s)^3}\right] where $V_s$ is the volume of the outer shell, $V_c$ is the volume of the core, $r_s$ is the radius of the shell, $r_c$ is the radius of the core, $\rho_c$ is the scattering length density of the core, $\rho_s$ is the scattering length density of the shell, $\rho_{solv}$ is the scattering length density of the solvent. The 2D scattering intensity is the same as $P(q)$ above, regardless of the orientation of the $q$ vector. NB: The outer most radius (ie, = radius + thickness) is used as the effective radius for $S(Q)$ when $P(Q) \cdot S(Q)$ is applied. Reference --------- A Guinier and G Fournet, *Small-Angle Scattering of X-Rays*, John Wiley and Sons, New York, (1955) Validation ---------- Validation of our code was done by comparing the output of the 1D model to the output of the software provided by NIST (Kline, 2006). Figure 1 shows a comparison of the output of our model and the output of the NIST software. .. figure:: img/core_shell_sphere_1d.jpg Comparison of the SasView scattering intensity for a core-shell sphere with the output of the NIST SANS analysis software. The parameters were set to: *scale* = 1.0, *radius* = 60 , *contrast* = 1e-6 |Ang^-2|, and *background* = 0.001 |cm^-1|. """ from numpy import pi, inf name = "core_shell_sphere" title = "Form factor for a monodisperse spherical particle with particle with a core-shell structure." description = """ F^2(q) = 3/V_s [V_c (core_sld-shell_sld) (sin(q*radius)-q*radius*cos(q*radius))/(q*radius)^3 + V_s (shell_sld-solvent_sld) (sin(q*r_s)-q*r_s*cos(q*r_s))/(q*r_s)^3] V_s: Volume of the sphere shell V_c: Volume of the sphere core r_s: Shell radius = radius + thickness """ category = "shape:sphere" # pylint: disable=bad-whitespace, line-too-long # ["name", "units", default, [lower, upper], "type","description"], parameters = [["radius", "Ang", 60.0, [0, inf], "volume", "Sphere core radius"], ["thickness", "Ang", 10.0, [0, inf], "volume", "Sphere shell thickness"], ["core_sld", "1e-6/Ang^2", 1.0, [-inf, inf], "", "Sphere core scattering length density"], ["shell_sld", "1e-6/Ang^2", 2.0, [-inf, inf], "", "Sphere shell scattering length density"], ["solvent_sld", "1e-6/Ang^2", 3.0, [-inf, inf], "", "Solvent scattering length density"]] # pylint: enable=bad-whitespace, line-too-long source = ["lib/sph_j1c.c", "core_shell_sphere.c"] demo = dict(scale=1, background=0, radius=60, thickness=10, core_sld=1.0, shell_sld=2.0, solvent_sld=0.0) oldname = 'CoreShellModel' oldpars = {} def ER(radius, thickness): """ Equivalent radius @param radius: core radius @param thickness: shell thickness """ return radius + thickness def VR(radius, thickness): """ Volume ratio @param radius: core radius @param thickness: shell thickness """ whole = 4.0 * pi / 3.0 * pow((radius + thickness), 3) core = 4.0 * pi / 3.0 * radius * radius * radius return whole, whole - core tests = [[{'radius': 20.0, 'thickness': 10.0}, 'ER', 30.0], [{'radius': 20.0, 'thickness': 10.0}, 'VR', 0.703703704], # The SasView test result was 0.00169, with a background of 0.001 [{'radius': 60.0, 'thickness': 10.0, 'core_sld': 1.0, 'shell_sld':2.0, 'solvent_sld':3.0, 'background':0.0 }, 0.4, 0.000698838]]