r""" This model calculates the scattering from a gel structure, but typically a physical rather than chemical network. It is modeled as a sum of a low-q exponential decay (which happens to give a functional form similar to Guinier scattering, so interpret with care) plus a Lorentzian at higher-q values. See also the gel_fit model. Definition ---------- The scattering intensity $I(q)$ is calculated as (Eqn. 5 from the reference) .. math:: I(q) = I_G(0) \exp(-q^2\Xi ^2/2) + I_L(0)/(1+q^2\xi^2) $\Xi$ is the length scale of the static correlations in the gel, which can be attributed to the "frozen-in" crosslinks. $\xi$ is the dynamic correlation length, which can be attributed to the fluctuating polymer chains between crosslinks. $I_G(0)$ and $I_L(0)$ are the scaling factors for each of these structures. Think carefully about how these map to your particular system! .. note:: The peaked structure at higher $q$ values (Figure 2 from the reference) is not reproduced by the model. Peaks can be introduced into the model by summing this model with the :ref:`gaussian-peak` 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} References ---------- .. [#] G Evmenenko, E Theunissen, K Mortensen, H Reynaers, *Polymer*, 42 (2001) 2907-2913 Source ------ `gauss_lorentz_gel.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, exp name = "gauss_lorentz_gel" title = "Gauss Lorentz Gel model of scattering from a gel structure" description = """ Class that evaluates a GaussLorentzGel model. I(q) = scale_g*exp(- q^2*Z^2 / 2)+scale_l/(1+q^2*z^2) + background List of default parameters: scale_g = Gauss scale factor Z = Static correlation length scale_l = Lorentzian scale factor z = Dynamic correlation length background = Incoherent background """ category = "shape-independent" # pylint: disable=bad-whitespace, line-too-long # ["name", "units", default, [lower, upper], "type", "description"], parameters = [["gauss_scale", "", 100.0, [-inf, inf], "", "Gauss scale factor"], ["cor_length_static", "Ang", 100.0, [0, inf], "", "Static correlation length"], ["lorentz_scale", "", 50.0, [-inf, inf], "", "Lorentzian scale factor"], ["cor_length_dynamic", "Ang", 20.0, [0, inf], "", "Dynamic correlation length"], ] # pylint: enable=bad-whitespace, line-too-long def Iq(q, gauss_scale=100.0, cor_length_static=100.0, lorentz_scale=50.0, cor_length_dynamic=20.0): """ :param q: Input q-value :param gauss_scale: Gauss scale factor :param cor_length_static: Static correlation length :param lorentz_scale: Lorentzian scale factor :param cor_length_dynamic: Dynamic correlation length :return: 1-D intensity """ term1 = gauss_scale *\ exp(-1.0*q*q*cor_length_static*cor_length_static/2.0) term2 = lorentz_scale /\ (1.0+(q*cor_length_dynamic)*(q*cor_length_dynamic)) return term1 + term2 Iq.vectorized = True # Iq accepts an array of q values def random(): """Return a random parameter set for the model.""" gauss_scale = 10**np.random.uniform(1, 3) lorentz_scale = 10**np.random.uniform(1, 3) cor_length_static = 10**np.random.uniform(0, 3) cor_length_dynamic = 10**np.random.uniform(0, 3) pars = dict( #background=0, scale=1, gauss_scale=gauss_scale, lorentz_scale=lorentz_scale, cor_length_static=cor_length_static, cor_length_dynamic=cor_length_dynamic, ) return pars demo = dict(scale=1, background=0.1, gauss_scale=100.0, cor_length_static=100.0, lorentz_scale=50.0, cor_length_dynamic=20.0) tests = [ # Accuracy tests based on content in test/utest_extra_models.py [{'gauss_scale': 100.0, 'cor_length_static': 100.0, 'lorentz_scale': 50.0, 'cor_length_dynamic': 20.0, }, 0.001, 149.482], [{'gauss_scale': 100.0, 'cor_length_static': 100.0, 'lorentz_scale': 50.0, 'cor_length_dynamic': 20.0, }, 0.105363, 9.1913], [{'gauss_scale': 100.0, 'cor_length_static': 100.0, 'lorentz_scale': 50.0, 'cor_length_dynamic': 20.0, }, 0.441623, 0.633811], # Additional tests with larger range of parameters [{'gauss_scale': 10.0, 'cor_length_static': 100.0, 'lorentz_scale': 3.0, 'cor_length_dynamic': 1.0, }, 0.1, 2.9712970297], [{'gauss_scale': 10.0, 'cor_length_static': 100.0, 'lorentz_scale': 3.0, 'cor_length_dynamic': 1.0, 'background': 100.0 }, 5.0, 100.116384615], [{'gauss_scale': 10.0, 'cor_length_static': 100.0, 'lorentz_scale': 3.0, 'cor_length_dynamic': 1.0, 'background': 0.0, }, 200., 7.49981250469e-05], ]