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用于Rietveld精修程序的图形用户界面。

: a graphical user interface for the Rietveld refinement program .

作者信息

Doebelin Nicola, Kleeberg Reinhard

机构信息

RMS Foundation , Bischmattstrasse 12, Bettlach, 2544, Switzerland ; Institute of Geological Sciences, University of Bern , Baltzerstrasse 1-3, Bern, 3012, Switzerland.

Institut für Mineralogie, TU Bergakademie Freiberg , Brennhausgasse 14, Freiberg, 09596, Germany.

出版信息

J Appl Crystallogr. 2015 Aug 29;48(Pt 5):1573-1580. doi: 10.1107/S1600576715014685. eCollection 2015 Oct 1.

Abstract

is a graphical user interface for the Rietveld refinement program . Its interface focuses on preserving 's powerful and flexible scripting features by giving direct access to input files. Very efficient workflows for single or batch refinements are achieved by managing refinement control files and structure files, by providing dialogues and shortcuts for many operations, by performing operations in the background, and by providing import filters for CIF and XML crystal structure files. Refinement results can be easily exported for further processing. State-of-the-art graphical export of diffraction patterns to pixel and vector graphics formats allows the creation of publication-quality graphs with minimum effort. reads and converts a variety of proprietary raw data formats and is thus largely instrument independent. and are available under an open-source license for Windows, Linux and OS X operating systems.

摘要

是用于Rietveld精修程序的图形用户界面。其界面专注于通过直接访问输入文件来保留其强大且灵活的脚本功能。通过管理精修控制文件和结构文件、为许多操作提供对话框和快捷键、在后台执行操作以及为CIF和XML晶体结构文件提供导入过滤器,实现了用于单次或批量精修的非常高效的工作流程。精修结果可以轻松导出以进行进一步处理。将衍射图案以最先进的图形方式导出到像素和矢量图形格式,使得能够轻松创建具有出版质量的图形。读取并转换各种专有原始数据格式,因此在很大程度上与仪器无关。在Windows、Linux和OS X操作系统下,可根据开源许可获得。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6392/4603273/bbff252005f4/j-48-01573-fig1.jpg

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