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Figure 2
(a) Comparison of the PDF D(r) obtained by recombining the Hermite functions obtained by fitting to the simulated scattering function for andalusite, black curve, with the original PDF from which the simulated scattering function was obtained (dashed red curve). In this case the fitting was to the pure scattering function without convolution as defined by equation (22[link]). (b) Fitted Qi(Q) functions for different values of rmax, without using the convolution defined by equation (22[link]). The black curve is the simulated function, red curves are the fitted functions and blue curves show the difference. (c) PDFs D(r) calculated from the scattering function convolved with the function of equation (22[link]) for different values of rmax [defined by the range of the PDF, same order as in (b)]. (d) Fitted scattering functions using the convolution of equation (22[link]) with the same values of rmax as in (b). The curves are as defined in pane (b).

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CRYSTALLOGRAPHY
ISSN: 1600-5767
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