XGANDALF – extended gradient descent algorithm for lattice finding
| Autor: | Oleksandr Yefanov, Rolf-Rainer Grigat, Y. Gevorkov, Valerio Mariani, Henry N. Chapman, Aleksandra Tolstikova, Anton Barty, Thomas A. White, W. Brehm |
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| Přispěvatelé: | Yefanov, Oleksandr, 1Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg, Germany, Barty, Anton, White, Thomas A., Mariani, Valerio, Brehm, Wolfgang, Tolstikova, Aleksandra, Grigat, Rolf-Rainer, 2Institute of Vision Systems, Hamburg University of Technology, Harburger Schloßstraße 20, 21079 Hamburg, Germany, Chapman, Henry N. |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Diffraction
CrystFEL Computer science MathematicsofComputing_NUMERICALANALYSIS ComputingMethodologies_IMAGEPROCESSINGANDCOMPUTERVISION 010403 inorganic & nuclear chemistry 01 natural sciences Biochemistry Inorganic Chemistry Crystal 03 medical and health sciences multiple lattices Structural Biology Lattice (order) XGANDALF ddc:530 General Materials Science serial crystallography Physical and Theoretical Chemistry Physik [530] 030304 developmental biology 0303 health sciences Software suite Small number Search engine indexing Condensed Matter Physics Research Papers 0104 chemical sciences Automatic indexing Gradient descent Algorithm indexing |
| Zdroj: | Acta Crystallographica. Section A, Foundations and Advances Acta crystallographica / A 75(5), 694-704 (2019). doi:10.1107/S2053273319010593 Acta Crystallographica. Section A, Foundations and Advances 5 (75): 694-704 (2019) |
| ISSN: | 2053-2733 |
| DOI: | 10.3204/pubdb-2019-03156 |
| Popis: | Acta crystallographica / A 75(5), 694 - 704 (2019). doi:10.1107/S2053273319010593 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. Published by Blackwell, Oxford [u.a.] |
| Databáze: | OpenAIRE |
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