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Publisher DOI: 10.1107/S2053273319010593
Title: XGANDALF – extended gradient descent algorithm for lattice finding
Language: English
Authors: Gevorkov, Yaroslav 
Yefanov, Oleksandr 
Barty, Anton 
White, Thomas A. 
Mariani, Valerio 
Brehm, Wolfgang 
Tolstikova, Aleksandra 
Grigat, Rolf-Rainer 
Chapman, Henry N. 
Keywords: indexing;XGANDALF;CrystFEL;multiple lattices;serial crystallography
Issue Date: 30-Aug-2019
Publisher: International Union of Crystallography (IUCr) ; Wiley-Blackwell - STM
Source: Acta Crystallographica. Section A, Foundations and Advances 5 (75): 694-704 (2019)
Journal or Series Name: Acta crystallographica 
Abstract (english): 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.
DOI: 10.15480/882.2428
ISSN: 2053-2733
Institute: Bildverarbeitungssysteme E-2 
Type: (wissenschaftlicher) Artikel
Funded by: German Ministry of Education and Research (BMBF) German Research Foundation (DFG) Gottfried Wilhelm Leibniz Program and Clusters of Excellence `Center for Ultrafast Imaging Advanced Imaging of Matter
Project: 05K18CHA, CUI, EXC 1074, ID 194651731, AIM, EXC 2056, ID 390715994. 
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