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

Abstract

This article presents an upgrade of theD+ software [Ginsburget 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 [Ginsburget al.(2016).J. Chem. Inf. Model.56, 1518–1527], providingD+ its computational strength. Furthermore, the extensive modifications made to the Python API ofD+ are described, broadening the X-ray analysis performed withD+ 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.