[WIP] Optional brute force approach for RDF calculation#315
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padix-key wants to merge 1 commit intobiotite-dev:mainfrom
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[WIP] Optional brute force approach for RDF calculation#315padix-key wants to merge 1 commit intobiotite-dev:mainfrom
padix-key wants to merge 1 commit intobiotite-dev:mainfrom
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This PR aims to improve the performance of
biotite.structure.rdf()(issue #307): Although aCellListscales well for a large number of centers, the brute-force approach, i.e. the pairwise distance measurement of all atoms is faster for a small number of centers. This PR adds an optionaluse_cell_listparameter to give the user control about the approach. By default, the appropriate approach is chosen based on a threshold number of centers.