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dxtbx: the diffraction experiment toolbox

DOI: 10.1107/S1600576714011996 DOI Help
PMID: 25242914 PMID Help

Authors: James Parkhurst (Diamond Light Source) , Aaron S. Brewster (Lawrence Berkeley National Laboratory) , Luis Fuentes-montero (Diamond Light Source) , David G Waterman (STFC Rutherford Appleton Laboratory) , Johan Hattne (Lawrence Berkeley National Laboratory) , Alun Ashton (Diamond Light Source) , Nathaniel Echols (Diamond Light Source) , Gwyndaf Evans (Diamond Light Source) , Nicholas K. Sauter (Lawrence Berkeley National Laboratory) , Graeme Winter (Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Applied Crystallography , VOL 47 , PAGES 1459 - 1465

State: Published (Approved)
Published: August 2014

Open Access Open Access

Abstract: 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 .

Journal Keywords: Single-Crystal X-Ray Diffraction; Data Processing; Computer Programs

Subject Areas: Chemistry, Technique Development


Technical Areas: Data acquisition

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