title: dxtbx: the diffraction experiment toolbox.
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. Thedxtbxsoftware 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 thecctbxunder an open-source licence at http://cctbx.sourceforge.net.
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
authors.forename: James M
authors.initials: JM
authors.lastname: Parkhurst
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA.
authors.forename: Aaron S
authors.initials: AS
authors.lastname: Brewster
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
authors.forename: Luis
authors.initials: L
authors.lastname: Fuentes-Montero
authors.affiliation: STFC Rutherford Appleton Laboratory, Didcot OX11 0FA, UK ; CCP4, Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot OX11 0FA, UK.
authors.forename: David G
authors.initials: DG
authors.lastname: Waterman
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA.
authors.forename: Johan
authors.initials: J
authors.lastname: Hattne
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
authors.forename: Alun W
authors.initials: AW
authors.lastname: Ashton
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA.
authors.forename: Nathaniel
authors.initials: N
authors.lastname: Echols
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
authors.forename: Gwyndaf
authors.initials: G
authors.lastname: Evans
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA.
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Sauter
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
authors.forename: Graeme
authors.initials: G
authors.lastname: Winter
keywords: computer programs; data processing; single-crystal X-ray diffraction