Upgrade of <i>D</i>+ software for hierarchical modeling of X-ray scattering data from complex structures in solution, fibers and single orientations
Eytan Balken, Itai Ben-Nun, Amos Fellig, Daniel Khaykelson, Uri Raviv
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.