# source:sasmodels/sasmodels/models/sphere.py@2ed7de0

ticket-1257-vesicle-productticket_1156ticket_822_more_unit_tests
Last change on this file since 2ed7de0 was 2ed7de0, checked in by Paul Kienzle <pkienzle@…>, 14 months ago

don't need to ignore P@S parameters when checking for invalid

• Property mode set to 100644
File size: 4.7 KB
Line
1r"""
2For information about polarised and magnetic scattering, see
3the :ref:magnetism documentation.
4
5Definition
6----------
7
8The 1D scattering intensity is calculated in the following way (Guinier, 1955)
9
10.. math::
11
12    I(q) = \frac{\text{scale}}{V} \cdot \left[
13        3V(\Delta\rho) \cdot \frac{\sin(qr) - qr\cos(qr))}{(qr)^3}
14        \right]^2 + \text{background}
15
16where *scale* is a volume fraction, $V$ is the volume of the scatterer,
17$r$ is the radius of the sphere and *background* is the background level.
18*sld* and *sld_solvent* are the scattering length densities (SLDs) of the
19scatterer and the solvent respectively, whose difference is $\Delta\rho$.
20
21Note that if your data is in absolute scale, the *scale* should represent
22the volume fraction (which is unitless) if you have a good fit. If not,
23it should represent the volume fraction times a factor (by which your data
24might need to be rescaled).
25
26The 2D scattering intensity is the same as above, regardless of the
27orientation of $\vec q$.
28
29Validation
30----------
31
32Validation of our code was done by comparing the output of the 1D model
33to the output of the software provided by the NIST (Kline, 2006).
34
35
36References
37----------
38
39.. [#] A Guinier and G. Fournet, *Small-Angle Scattering of X-Rays*, John Wiley and Sons, New York, (1955)
40
41Source
42------
43
44sphere.py <https://github.com/SasView/sasmodels/blob/master/sasmodels/models/sphere.py>_
45
46sphere.c <https://github.com/SasView/sasmodels/blob/master/sasmodels/models/sphere.c>_
47
48Authorship and Verification
49----------------------------
50
51* **Author:**
53* **Last Reviewed by:** S King and P Parker **Date:** 2013/09/09 and 2014/01/06
54* **Source added by :** Steve King **Date:** March 25, 2019
55"""
56
57import numpy as np
58from numpy import inf
59
60name = "sphere"
61title = "Spheres with uniform scattering length density"
62description = """\
63P(q)=(scale/V)*[3V(sld-sld_solvent)*(sin(qr)-qr cos(qr))
64                /(qr)^3]^2 + background
66    V: The volume of the scatter
67    sld: the SLD of the sphere
68    sld_solvent: the SLD of the solvent
69"""
70category = "shape:sphere"
71
72#             ["name", "units", default, [lower, upper], "type","description"],
73parameters = [["sld", "1e-6/Ang^2", 1, [-inf, inf], "sld",
74               "Layer scattering length density"],
75              ["sld_solvent", "1e-6/Ang^2", 6, [-inf, inf], "sld",
76               "Solvent scattering length density"],
77              ["radius", "Ang", 50, [0, inf], "volume",
79             ]
80
81source = ["lib/sas_3j1x_x.c", "sphere.c"]
82have_Fq = True
84
85def random():
86    """Return a random parameter set for the model."""
88    pars = dict(
90    )
91    return pars
92
93tests = [
94    [{}, 0.2, 0.726362],
95    [{"scale": 1., "background": 0., "sld": 6., "sld_solvent": 1.,
97     0.2, 0.2288431],
99     # F1, F2, R_eff, volume, volume_ratio = call_Fq(kernel, pars) at q=0.2
100     792.0646662454202, 1166737.0473152, 120.0, 7246723.820358589, 1.0],
101    #  But note P(Q) = F2/volume+background,  F1 and F2 are vectors
102    #  BUT what is scaling of F1 ???  At low Pd F2 ~ F1^2 ?
104     # F1, F2, R_eff, volume, volume_ratio = call_Fq(kernel, pars) at q=0.2
105     1.233304061, 1850806.119736, 120.0, 8087664.1226, 1.0],
106    [{"@S": "hardsphere"},
107       0.01, 55.881884232102124], # current value, not verified elsewhere yet
108    [{"@S": "hardsphere"},
109       0.2, 0.14730859242492958], # current value, not verified elsewhere yet
110    [{"@S": "hardsphere"},
111       0.1, 0.7940350343811906], # current value, not verified elsewhere yet
112    [{"@S": "hardsphere",        # hard sphere structure factor
113     "structure_factor_mode": 1, # decoupling approximation
115     # Currently have hardwired model_test to accept radius_effective
116     "radius_effective": 27.0, # equivalent sphere
117     # direct_model has the name & value BUT does it get passed to S(Q)???
118     # What about volfracion, plus the many parameters used by other S(Q) ?
119     # effective_radius_type does NOT appear in the list, has it been stripped out???
120     }, 0.1, 0.7940350343881906],
121#    [{"@S": "hardsphere",          # hard sphere structure factor
122#     "structure_factor_mode": 3,  #  -  WHY same result?