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Figure 1
ALIXE workflow. The process starts with a set of solutions, to which five cycles of density modification with SHELXE are applied. ALIXE then splits solutions into groups to be tested in parallel against a common reference, distributing the CHESCAT jobs over the specified number of cores. These jobs are performed limiting the resolution. Their output is processed and the solutions that are found to cluster with the reference are removed, and the remaining list is split again over the number of cores. This process is iterated until the list of phase sets is smaller than a threshold size, when ALIXE shifts to its sequential version in which CHESCAT will probe each phase set as a reference down to the first successful cluster. After all possible references have been tested with both algorithms, the phase sets that were found to cluster are combined at full resolution.

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ISSN: 2059-7983
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