dxtbx: the diffraction experiment toolbox.
dxtbx: the diffraction experiment toolbox.
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DOI：
10.1107/s1600576714011996
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发表时间：
2014-08-01
影响因子：
6.1
通讯作者：
Winter G
中科院分区：
文献类型：
--
作者：
Parkhurst JM;Brewster AS;Fuentes-Montero L;Waterman DG;Hattne J;Ashton AW;Echols N;Evans G;Sauter NK;Winter G
提出了一个 Python/C++ 库，用于从任意数据源读取 X 射线衍射实验的图像数据和实验几何结构。用于记录 X 射线衍射数据的数据格式不断快速发展，以适应为响应更强光源而开发的新探测器技术。因此，处理单晶 X 射线衍射实验的数据需要能够读取并正确解释来自采用不同实验表示的各种仪器的图像数据和元数据。以前为解决这个问题而开发的工具要么由于缺乏可扩展性，要么由于图像元数据的处理不一致而受到限制。 dxtbx 软件包为图像数据和实验模型提供了一致的接口，同时支持完全通用的用户可扩展方法来读取数据文件。该库是用 C++ 和 Python 混合编写的，并作为 cctbx 的一部分在 http://cctbx.sourceforge.net 上的开源许可证下分发。
A Python/C++ library for reading image data and experimental geometry for X-ray diffraction experiments from arbitrary data sources is presented. 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.