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Real-space refinement of atomic models in macromolecular crystallography orin cryo electron microscopy fits a model to a map obtained experimentally. Thisrequires generating model maps of a limited resolution which moreover may varyfrom one molecular region to another. Calculating such map as a sum of atomiccontributions requires that these contributions reflect the local resolution ofthe experimental map. A possibility to refine the parameters of thesecontribution means to express it as a function of atomic coordinates,displacement factor and eventually of resolution. Recently, Urzhumtsev & Lunin(BioRxiv, 10.1101/2022.03.28.486044) suggested to decompose finite-resolutionatomic images, and more generally spherically symmetric oscillating functionsin space, into a sum of specially designed terms analytically dependent on allatomic parameters. Each term is a spherically symmetric function concentratedin a spherical shell. Here we describe the software and respective algorithmsto carry out such shell decomposition of oscillating functions.

Programs and algorithms for the shell decomposition of oscillating functions in space