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AugAbstract:
This article presents an upgrade of the ıt D}+ software [Ginsburg ıt et al.} (2019). ıt J. Appl. Cryst.} \bf 52, 219–242], expanding its hierarchical solution X-ray scattering modeling capabilities for fiber diffraction and single crystallographic orientations. This upgrade was carried out using the reciprocal grid algorithm [Ginsburg ıt et al.} (2016). ıt J. Chem. Inf. Model.} \bf 56, 1518–1527], providing ıt D}+ its computational strength. Furthermore, the extensive modifications made to the Python API of ıt D}+ are described, broadening the X-ray analysis performed with ıt D}+ to account for the effects of the instrument-resolution function and polydispersity. In addition, structure-factor and radial-distribution-function modules were added, taking into account the effects of thermal fluctuations and intermolecular interactions. Finally, numerical examples demonstrate the usage and potential of the added features.