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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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Detalles Bibliográficos
Autores principales: 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
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4119952/
https://www.ncbi.nlm.nih.gov/pubmed/25242914
http://dx.doi.org/10.1107/S1600576714011996
Descripción
Sumario: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.