Premium
On the release of cppxfel for processing X‐ray free‐electron laser images
Author(s) -
Ginn Helen Mary,
Evans Gwyndaf,
Sauter Nicholas K.,
Stuart David Ian
Publication year - 2016
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/s1600576716006981
Subject(s) - software , computer science , femtosecond , laser , set (abstract data type) , software package , computational science , chip , free electron laser , computer hardware , computer graphics (images) , optics , physics , telecommunications , programming language
As serial femtosecond crystallography expands towards a variety of delivery methods, including chip‐based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Here cppxfel , a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post‐refinement of individual images against a reference data set. Cppxfel is released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high‐quality crystal structures and is therefore likely to be also useful to experienced users of X‐ray free‐electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images.