Symmetry-modified charge flipping

Alexander Eggeman, Thomas White, Paul Midgley

    Research output: Contribution to journalArticlepeer-review


    The charge-flipping algorithm has been adapted to allow symmetry constraints to be included during the solution of structures from diffraction data. Rather than impose symmetry at the start of the algorithm, which is known to cause the process to stagnate, it is shown that the algorithm must be allowed to find an intermediate stable solution first. Although care is needed when using this modified algorithm, the improvement in the fidelity of the structure solution is considerable.

    Original languageEnglish
    Pages (from-to)120-127
    Number of pages8
    JournalActa Crystallographica Section A: Foundations of Crystallography
    Issue number2
    Publication statusPublished - 2009


    • Charge flipping
    • Charge-flipping algorithms
    • Constraints
    • Symmetry


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