Author:
Cui Xiaopeng,Feng Zhenjie,Jin Yuan,Cao Yiming,Deng Dongmei,Chu Hao,Cao Shixun,Dong Cheng,Zhang Jincang
Abstract
AutoFP, a highly automated software toolkit, has been developed to improve the extent of automation of the widely used Rietveld refinement programFullProf[Rodríguez-Carvajal (1993).Physica B,192, 55–69]. An expert system algorithm is used as the control layer to simulate the manual process whenFullProfis 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 toAutoFP. AutoFPcan be also used as an automated Rietveld refinement engine by other programs.AutoFPis an open-source software package developed in Python, and it is user friendly, easy to learn and easy to use.
Publisher
International Union of Crystallography (IUCr)
Subject
General Biochemistry, Genetics and Molecular Biology
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