dxtbx: the diffraction experiment toolbox

Data formats for recording X‐ray diffraction data continue to evolve rapidly to accommodate new detector technologies developed in response to more intense light sources. Processing the data from single‐crystal X‐ray diffraction experiments therefore requires the ability to read, and correctly inter...

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Bibliographic Details
Published in:Journal of applied crystallography 2014-08, Vol.47 (4), p.1459-1465
Main Authors: Parkhurst, James M., Brewster, Aaron S., Fuentes-Montero, Luis, Waterman, David G., Hattne, Johan, Ashton, Alun W., Echols, Nathaniel, Evans, Gwyndaf, Sauter, Nicholas K., Winter, Graeme
Format: Article
Language:English
Subjects:
Computer Programs
Crystals
data processing
Diffraction
MATHEMATICS AND COMPUTING
Metadata
PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Recording
Representations
single-crystal X-ray diffraction
Software packages
X-rays
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Summary:Data formats for recording X‐ray diffraction data continue to evolve rapidly to accommodate new detector technologies developed in response to more intense light sources. Processing the data from single‐crystal X‐ray diffraction experiments therefore requires the ability to read, and correctly interpret, image data and metadata from a variety of instruments employing different experimental representations. Tools that have previously been developed to address this problem have been limited either by a lack of extensibility or by inconsistent treatment of image metadata. The dxtbx software package provides a consistent interface to both image data and experimental models, while supporting a completely generic user‐extensible approach to reading the data files. The library is written in a mixture of C++ and Python and is distributed as part of the cctbx under an open‐source licence at http://cctbx.sourceforge.net.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576714011996