Changeset afd4692 in sasmodels
- Timestamp:
- Apr 8, 2017 5:15:43 AM (8 years ago)
- Branches:
- master, core_shell_microgels, costrafo411, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
- Children:
- 18d732c
- Parents:
- 3fd0499
- Location:
- sasmodels/models
- Files:
-
- 2 edited
-
parallelepiped.py (modified) (4 diffs)
-
triaxial_ellipsoid.py (modified) (6 diffs)
Legend:
- Unmodified
- Added
- Removed
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sasmodels/models/parallelepiped.py
r3fd0499 rafd4692 23 23 24 24 The edge of the solid used to have to satisfy the condition that $A < B < C$. 25 After some improvements to the effective radius calculation, used with an S(Q),26 it is beleived that this is no longer the case.25 After some improvements to the effective radius calculation, used with 26 an S(Q), it is beleived that this is no longer the case. 27 27 28 28 The 1D scattering intensity $I(q)$ is calculated as: … … 72 72 73 73 NB: The 2nd virial coefficient of the parallelepiped is calculated based on 74 the averaged effective radius, after appropriately 75 sorting the three dimensions, to give an oblate or prolate particle, $(=\sqrt{A B /\pi})$ and74 the averaged effective radius, after appropriately sorting the three 75 dimensions, to give an oblate or prolate particle, $(=\sqrt{AB/\pi})$ and 76 76 length $(= C)$ values, and used as the effective radius for 77 77 $S(q)$ when $P(q) \cdot S(q)$ is applied. … … 106 106 .. figure:: img/parallelepiped_angle_definition.png 107 107 108 Definition of the angles for oriented parallelepiped, shown with $A < B <C$.108 Definition of the angles for oriented parallelepiped, shown with $A<B<C$. 109 109 110 110 .. figure:: img/parallelepiped_angle_projection.png … … 167 167 ---------------------------- 168 168 169 * **Author:** This model is based on form factor calculations implemented in a c-library170 provided by the NIST Center for Neutron Research (Kline, 2006).169 * **Author:** This model is based on form factor calculations implemented 170 in a c-library provided by the NIST Center for Neutron Research (Kline, 2006). 171 171 * **Last Modified by:** Paul Kienzle **Date:** April 05, 2017 172 172 * **Last Reviewed by:** Richard Heenan **Date:** April 06, 2017 -
sasmodels/models/triaxial_ellipsoid.py
r3fd0499 rafd4692 16 16 \frac{X^2}{R_a^2} + \frac{Y^2}{R_b^2} + \frac{Z^2}{R_c^2} = 1 17 17 18 the scattering for randomly oriented particles is defined by the average over all orientations $\Omega$ of: 18 the scattering for randomly oriented particles is defined by the average over 19 all orientations $\Omega$ of: 19 20 20 21 .. math:: 21 22 22 P(q) = \text{scale}(\Delta\rho)^2\frac{V}{4 \pi}\int_\Omega \Phi^2(qr) d\Omega + \text{background} 23 P(q) = \text{scale}(\Delta\rho)^2\frac{V}{4 \pi}\int_\Omega\Phi^2(qr)\,d\Omega 24 + \text{background} 23 25 24 26 where … … 38 40 .. math:: 39 41 40 \langle\Phi^2\rangle = \int_0^{2\pi} \int_{-\pi/2}^{\pi/2} \Phi^2(qr) \cos \gamma\,d\gamma d\phi 42 \langle\Phi^2\rangle = \int_0^{2\pi} \int_{-\pi/2}^{\pi/2} \Phi^2(qr) 43 \cos \gamma\,d\gamma d\phi 41 44 42 45 with $e = \cos\gamma \sin\phi$, $f = \cos\gamma \cos\phi$ and $g = \sin\gamma$. … … 69 72 .. figure:: img/elliptical_cylinder_angle_definition.png 70 73 71 Definition of angles for oriented triaxial ellipsoid, where radii shown here are $a < b << c$ 72 and angle $\Psi$ is a rotation around the axis of the particle. 74 Definition of angles for oriented triaxial ellipsoid, where radii shown 75 here are $a < b << c$ and angle $\Psi$ is a rotation around the axis 76 of the particle. 73 77 74 78 The angle $\psi$ is the rotational angle around its own $c$ axis … … 122 126 title = "Ellipsoid of uniform scattering length density with three independent axes." 123 127 124 description = """ \128 description = """ 125 129 Note: During fitting ensure that the inequality ra<rb<rc is not 126 130 violated. Otherwise the calculation will … … 157 161 from .ellipsoid import ER as ellipsoid_ER 158 162 159 # now that radii can be in any size order, radii need sorting a,b,c where a~b and c is either much smaller160 # or much larger163 # now that radii can be in any size order, radii need sorting a,b,c 164 # where a~b and c is either much smaller or much larger 161 165 radii = np.vstack((radius_equat_major, radius_equat_minor, radius_polar)) 162 166 radii = np.sort(radii, axis=0) … … 178 182 179 183 q = 0.1 180 # april 6 2017, rkh add unit tests, NOT compared with any other calc method, assume correct! 184 # april 6 2017, rkh add unit tests 185 # NOT compared with any other calc method, assume correct! 181 186 # add 2d test after pull #890 182 187 qx = q*cos(pi/6.0)
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