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AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf

Cui, Xiaopeng and Feng, Zhenjie and Jin, Yuan and Cao, Yiming and Deng, Dongmei and Chu, Hao and Cao, Shixun and Dong, Cheng and Zhang, Jincang (2015) AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf. Journal of Applied Crystallography, 48 (5). pp. 1581-1586. ISSN 1600-5767. https://resolver.caltech.edu/CaltechAUTHORS:20151030-142018213

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Abstract

AutoFP, a highly automated software toolkit, has been developed to improve the extent of automation of the widely used Rietveld refinement program FullProf [Rodríguez-Carvajal (1993). Physica B, 192, 55-69]. An expert system algorithm is used as the control layer to simulate the manual process when FullProf 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 AutoFP. AutoFP can be also used as an automated Rietveld refinement engine by other programs. AutoFP is an open-source software package developed in Python, and it is user friendly, easy to learn and easy to use.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1107/S1600576715015125DOIArticle
http://scripts.iucr.org/cgi-bin/paper?S1600576715015125PublisherArticle
http://pmedia.shu.edu.cn/autofpRelated ItemProject website
ORCID:
AuthorORCID
Feng, Zhenjie0000-0003-3114-7390
Chu, Hao0000-0002-1989-9517
Additional Information:© 2015 International Union of Crystallography. Received 2 May 2015; Accepted 13 August 2015. We thank the authors of FullProf and SrRietveld for their enormous efforts in developing those programs. We acknowledge funding provided by the Shanghai Pujiang Program (grant No. 13PJD015), the Science and Technology Commission of Shanghai Municipality (grant Nos. 13ZR1415200, 13JC1402400 and 11DZ1100305) and the National Natural Science Foundation of China (NSFC, grant Nos. 51372149, 51371111, 51302249 and 11204171).
Funders:
Funding AgencyGrant Number
Shanghai Pujiang Program13PJD015
Science and Technology Commission of Shanghai Municipality13ZR1415200
Science and Technology Commission of Shanghai Municipality13JC1402400
Science and Technology Commission of Shanghai Municipality11DZ1100305
National Natural Science Foundation of China51372149
National Natural Science Foundation of China51371111
National Natural Science Foundation of China51302249
National Natural Science Foundation of China11204171
Subject Keywords:AutoFP; Rietveld refinement; FullProf; computer programs
Issue or Number:5
Record Number:CaltechAUTHORS:20151030-142018213
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20151030-142018213
Official Citation:AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf X. Cui, Z. Feng, Y. Jin, Y. Cao, D. Deng, H. Chu, S. Cao, C. Dong and J. Zhang J. Appl. Cryst. (2015). 48, 1581-1586 doi:10.1107/S1600576715015125
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61747
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:02 Nov 2015 23:42
Last Modified:03 Oct 2019 09:11

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