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CrystFEL : a software suite for snapshot serial crystallography
Author(s) -
White Thomas A.,
Kirian Richard A.,
Martin Andrew V.,
Aquila Andrew,
Nass Karol,
Barty Anton,
Chapman Henry N.
Publication year - 2012
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889812002312
Subject(s) - suite , computer science , snapshot (computer storage) , software suite , software , perl , python (programming language) , mit license , computational science , computer graphics (images) , programming language , database , archaeology , history
In order to address the specific needs of the emerging technique of `serial femtosecond crystallography', in which structural information is obtained from small crystals illuminated by an X‐ray free‐electron laser, a new software suite has been created. The constituent programs deal with viewing, indexing, integrating, merging and evaluating the quality of the data, and also simulating patterns. The specific challenges addressed chiefly concern the indexing and integration of large numbers of diffraction patterns in an automated manner, and so the software is designed to be fast and to make use of multi‐core hardware. Other constituent programs deal with the merging and scaling of large numbers of intensities from randomly oriented snapshot diffraction patterns. The suite uses a generalized representation of a detector to ease the use of more complicated geometries than those familiar in conventional crystallography. The suite is written in C with supporting Perl and shell scripts, and is available as source code under version 3 or later of the GNU General Public License.