AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf. (1st October 2015)

• Record Type: Journal Article
• Authors: Cui, Xiaopeng; Feng, Zhenjie; Jin, Yuan; Cao, Yiming; Deng, Dongmei; Chu, Hao; Cao, Shixun; Dong, Cheng; Zhang, Jincang
• Is Part Of: Journal of applied crystallography. Volume 48:Part 5(2015:Oct.)
• Page Start: 1581
• Page End: 1586
• Publication Date: 2015-10-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576715015125
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <italic>AutoFP</italic>, a highly automated software toolkit, has been developed to improve the extent of automation of the widely used Rietveld refinement program <italic>FullProf</italic> [Rodríguez‐Carvajal (1993). <italic>Physica B</italic>, <bold>192</bold>, 55–69]. An expert system algorithm is used as the control layer to simulate the manual process when <italic>FullProf</italic> is used to perform Rietveld refinement. This enables the program to complete the Rietveld refinement highly automatically. It is shown that the expert system algorithm is a good choice for automating Rietveld refinement. The programming interface is available for advanced users to implement their own acquired experience of refinement or add new Rietveld refinement engines to <italic>AutoFP. AutoFP</italic> can be also used as an automated Rietveld refinement engine by other programs. <italic>AutoFP</italic> is an open‐source software package developed in Python, and it is user friendly, easy to learn and easy to use.</p> </abstract>