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Upgrade of D+ software for hierarchical modeling of X-ray scattering data from complex structures in solution, fibers
Eytan Balken1, Itai Ben-Nun1, Amos Fellig1
1Institute of Chemistry, The Hebrew University of Jerusalem, Edmond J. Safra Campus, Givat Ram 9190401, Jerusalem, Israel.
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.
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