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• W4385684920 startingPage "1295" @default.
• W4385684920 abstract "This article presents an upgrade of the D+ software [Ginsburg et al. (2019 ▸). J. Appl. Cryst.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 et al. (2016 ▸). J. Chem. Inf. Model.56, 1518-1527], providing D+ its computational strength. Furthermore, the extensive modifications made to the Python API of D+ are described, broadening the X-ray analysis performed with 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." @default.
• W4385684920 created "2023-08-10" @default.
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• W4385684920 date "2023-07-28" @default.
• W4385684920 modified "2023-10-15" @default.
• W4385684920 title "Upgrade of <i>D</i>+ software for hierarchical modeling of X-ray scattering data from complex structures in solution, fibers and single orientations" @default.
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• W4385684920 doi "https://doi.org/10.1107/s1600576723005319" @default.
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