Upgrade of D + software for hierarchical modeling of X-ray scattering data from complex structures in solution, fibers and single orientations.

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.