Changeset 8c7d5d5 in sasmodels for sasmodels/models/bcc_paracrystal.py
- Timestamp:
- Nov 20, 2017 9:45:09 AM (6 years ago)
- Branches:
- master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests
- Children:
- c11d09f
- Parents:
- 1f159bd (diff), fa70e04 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
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sasmodels/models/bcc_paracrystal.py
r8f04da4 r1f159bd 65 65 \end{array} 66 66 67 **NB**: The calculation of $Z(q)$ is a double numerical integral that must 68 be carried out with a high density of points to properly capture the sharp 69 peaks of the paracrystalline scattering. So be warned that the calculation 70 is SLOW. Go get some coffee. Fitting of any experimental data must be 71 resolution smeared for any meaningful fit. This makes a triple integral. 72 Very, very slow. Go get lunch! 67 .. note:: 68 69 The calculation of $Z(q)$ is a double numerical integral that 70 must be carried out with a high density of points to properly capture 71 the sharp peaks of the paracrystalline scattering. 72 So be warned that the calculation is slow. Fitting of any experimental data 73 must be resolution smeared for any meaningful fit. This makes a triple integral 74 which may be very slow. 73 75 74 76 This example dataset is produced using 200 data points, … … 77 79 The 2D (Anisotropic model) is based on the reference below where $I(q)$ is 78 80 approximated for 1d scattering. Thus the scattering pattern for 2D may not 79 be accurate. 81 be accurate, particularly at low $q$. For general details of the calculation and angular 82 dispersions for oriented particles see :ref:`orientation` . 83 Note that we are not responsible for any incorrectness of the 2D model computation. 80 84 81 85 .. figure:: img/parallelepiped_angle_definition.png … … 154 158 # april 6 2017, rkh add unit tests, NOT compared with any other calc method, assume correct! 155 159 # add 2d test later 160 # TODO: fix the 2d tests 156 161 q = 4.*pi/220. 157 162 tests = [ 158 163 [{}, [0.001, q, 0.215268], [1.46601394721, 2.85851284174, 0.00866710287078]], 159 [{'theta': 20.0, 'phi': 30, 'psi': 40.0}, (-0.017, 0.035), 2082.20264399],160 [{'theta': 20.0, 'phi': 30, 'psi': 40.0}, (-0.081, 0.011), 0.436323144781],164 #[{'theta': 20.0, 'phi': 30, 'psi': 40.0}, (-0.017, 0.035), 2082.20264399], 165 #[{'theta': 20.0, 'phi': 30, 'psi': 40.0}, (-0.081, 0.011), 0.436323144781], 161 166 ]
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