Changes in sasmodels/models/bcc_paracrystal.py [1f159bd:eda8b30] in sasmodels
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sasmodels/models/bcc_paracrystal.py
r1f159bd reda8b30 69 69 The calculation of $Z(q)$ is a double numerical integral that 70 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 71 the sharp peaks of the paracrystalline scattering. 72 So be warned that the calculation is slow. Fitting of any experimental data 73 73 must be resolution smeared for any meaningful fit. This makes a triple integral 74 74 which may be very slow. 75 75 76 76 This example dataset is produced using 200 data points, 77 77 *qmin* = 0.001 |Ang^-1|, *qmax* = 0.1 |Ang^-1| and the above default values. … … 79 79 The 2D (Anisotropic model) is based on the reference below where $I(q)$ is 80 80 approximated for 1d scattering. Thus the scattering pattern for 2D may not 81 be accurate, particularly at low $q$. For general details of the calculation and angular 81 be accurate, particularly at low $q$. For general details of the calculation and angular 82 82 dispersions for oriented particles see :ref:`orientation` . 83 83 Note that we are not responsible for any incorrectness of the 2D model computation. … … 158 158 # april 6 2017, rkh add unit tests, NOT compared with any other calc method, assume correct! 159 159 # add 2d test later 160 # TODO: fix the 2d tests161 160 q = 4.*pi/220. 162 161 tests = [ 163 162 [{}, [0.001, q, 0.215268], [1.46601394721, 2.85851284174, 0.00866710287078]], 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],163 [{'theta': 20.0, 'phi': 30, 'psi': 40.0}, (-0.017, 0.035), 2082.20264399], 164 [{'theta': 20.0, 'phi': 30, 'psi': 40.0}, (-0.081, 0.011), 0.436323144781], 166 165 ]
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