AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based on FullProf
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.
© 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).
Published - S1600576715015125.pdf