r""" Definition ---------- This model fits the Guinier function .. math:: I(q) = \text{scale} \cdot \exp{\left[ \frac{-Q^2 R_g^2 }{3} \right]} + \text{background} to the data directly without any need for linearisation (*cf*. the usual plot of $\ln I(q)$ vs $q^2$\ ). Note that you may have to restrict the data range to include small q only, where the Guinier approximation actually applies. See also the guinier_porod model. For 2D data the 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} In scattering, the radius of gyration $R_g$ quantifies the objects's distribution of SLD (not mass density, as in mechanics) from the objects's SLD centre of mass. It is defined by .. math:: R_g^2 = \frac{\sum_i\rho_i\left(r_i-r_0\right)^2}{\sum_i\rho_i} where $r_0$ denotes the object's SLD centre of mass and $\rho_i$ is the SLD at a point $i$. Notice that $R_g^2$ may be negative (since SLD can be negative), which happens when a form factor $P(Q)$ is increasing with $Q$ rather than decreasing. This can occur for core/shell particles, hollow particles, or for composite particles with domains of different SLDs in a solvent with an SLD close to the average match point. (Alternatively, this might be regarded as there being an internal inter-domain "structure factor" within a single particle which gives rise to a peak in the scattering). To specify a negative value of $R_g^2$ in SasView, simply give $R_g$ a negative value ($R_g^2$ will be evaluated as $R_g |R_g|$). Note that the physical radius of gyration, of the exterior of the particle, will still be large and positive. It is only the apparent size from the small $Q$ data that will give a small or negative value of $R_g^2$. References ---------- .. [#] A Guinier and G Fournet, *Small-Angle Scattering of X-Rays*, John Wiley & Sons, New York (1955) Source ------ `guinier.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 = "guinier" title = "" description = """ I(q) = scale.exp ( - rg^2 q^2 / 3.0 ) List of default parameters: scale = scale rg = Radius of gyration """ category = "shape-independent" # ["name", "units", default, [lower, upper], "type","description"], parameters = [["rg", "Ang", 60.0, [-inf, inf], "", "Radius of Gyration"]] Iq = """ double exponent = fabs(rg)*rg*q*q/3.0; double value = exp(-exponent); return value; """ def random(): """Return a random parameter set for the model.""" scale = 10**np.random.uniform(1, 4) # Note: compare.py has Rg cutoff of 1e-30 at q=1 for guinier, so use that # log_10 Ae^(-(q Rg)^2/3) = log_10(A) - (q Rg)^2/ (3 ln 10) > -30 # => log_10(A) > Rg^2/(3 ln 10) - 30 q_max = 1.0 rg_max = np.sqrt(90*np.log(10) + 3*np.log(scale))/q_max rg = 10**np.random.uniform(0, np.log10(rg_max)) pars = dict( #background=0, scale=scale, rg=rg, ) return pars # parameters for demo demo = dict(scale=1.0, background=0.001, rg=60.0) # parameters for unit tests tests = [[{'rg' : 31.5}, 0.005, 0.992756]]