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Figure 3
Flowchart of the optimization procedure. The output of the optimization is for each object-coordinate voxel [{\bf r}^\prime] the three-dimensional reciprocal-space map [{\hat R}({\bf r}^\prime,{\bf q}^\prime)] parameterized by the preferential orientation [{\hat {\bf u}}^{{\rm str}}_{\theta{\rm op},\varphi{\rm op}}({\bf r}^\prime,q^\prime)] and the coefficients of the spherical harmonics [a_{l}^{m}({\bf r}^\prime,q^\prime)]. The optimization is performed in four steps to accelerate convergence. Red dotted lines indicate starting values of the modelled intensity [{\hat I}_{n}] in each step, whereas solid red lines indicate the resulting [{\hat I}_{n}] after the corresponding optimization step. The measured intensity In is shown as black dots; in the first step the optimization is performed using the data averaged over φ.

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ISSN: 2053-2733
Volume 74| Part 1| January 2018| Pages 12-24
https://doi.org/10.1107/S205327331701614X
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