XGANDALF – extended gradient descent algorithm for lattice finding

Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each c...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations and advances Vol. 75; no. 5; pp. 694 - 704
Main Authors: Gevorkov, Yaroslav, Yefanov, Oleksandr, Barty, Anton, White, Thomas A., Mariani, Valerio, Brehm, Wolfgang, Tolstikova, Aleksandra, Grigat, Rolf-Rainer, Chapman, Henry N.
Format: Journal Article
Language:English
Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.09.2019
Subjects:
CrystFEL
indexing
multiple lattices
Research Papers
serial crystallography
XGANDALF
serial crystallography
CrystFEL
XGANDALF
indexing
multiple lattices
ISSN:2053-2733, 2053-2733
Online Access:Get full text
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Summary:Serial crystallography records still diffraction patterns from single, randomly oriented crystals, then merges data from hundreds or thousands of them to form a complete data set. To process the data, the diffraction patterns must first be indexed, equivalent to determining the orientation of each crystal. A novel automatic indexing algorithm is presented, which in tests usually gives significantly higher indexing rates than alternative programs currently available for this task. The algorithm does not require prior knowledge of the lattice parameters but can make use of that information if provided, and also allows indexing of diffraction patterns generated by several crystals in the beam. Cases with a small number of Bragg spots per pattern appear to particularly benefit from the new approach. The algorithm has been implemented and optimized for fast execution, making it suitable for real‐time feedback during serial crystallography experiments. It is implemented in an open‐source C++ library and distributed under the LGPLv3 licence. An interface to it has been added to the CrystFEL software suite. A description and evaluation are given of XGANDALF, extended gradient descent algorithm for lattice finding, an algorithm developed for fast and accurate indexing of snapshot diffraction patterns.
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ISSN:2053-2733
2053-2733
DOI:10.1107/S2053273319010593