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

被引：32

作者：

Cui, Xiaopeng ^{[1
]}

Feng, Zhenjie ^{[1
,2
]}

Jin, Yuan ^{[1
]}

Cao, Yiming ^{[1
]}

Deng, Dongmei ^{[1
]}

Chu, Hao ^{[3
]}

Cao, Shixun ^{[1
,2
]}

Dong, Cheng ^{[4
]}

Zhang, Jincang ^{[1
,5
]}

机构：

[1] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China

[2] Shanghai Key Lab High Temp Superconductors, Shanghai 200444, Peoples R China

[3] CALTECH, Dept Phys, Pasadena, CA 91125 USA

[4] Chinese Acad Sci, Inst Phys, Natl Lab Superconduct, Beijing 100080, Peoples R China

[5] Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2015年 / 48卷

基金：

中国国家自然科学基金;

关键词：

AutoFP; Rietveld refinement; FullProf; computer programs; POWDER-DIFFRACTION; X-RAY; NEUTRON;

D O I：

10.1107/S1600576715015125

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

AutoFP, a highly automated software toolkit, has been developed to improve the extent of automation of the widely used Rietveld refinement program FullProf [Rodriguez-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.

引用

页码：1581 / 1586

页数：6

共 28 条

[1] WinCSD: software package for crystallographic calculations (Version 4)
Akselrud, Lev
Grin, Yuri
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2014, 47 : 803 - 805
[2] Bergmann J., 1998, CPD Newsletter, V20, P5, DOI DOI 10.4028/WWW.SCIENTIFIC.NET/MSF.378-381.30
[3] Coelho A. A, 2004, TOPAS
[4] INTERNATIONAL-UNION-OF-CRYSTALLOGRAPHY - COMMISSION ON POWDER DIFFRACTION - RIETVELD REFINEMENT ROUND-ROBIN .1. ANALYSIS OF STANDARD X-RAY AND NEUTRON DATA FOR PBSO4
HILL, RJ
[J]. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1992, 25 : 589 - 610
[5] Howard CJ., 1998, COMPUTER PROGRAM RIE, V1, P27
[6] Izumi F., 1989, Rigaku J., V6, P10
[7] Jackson P., 1998, Introduction to Expert Systems, Vthird
[8] Larson A., 2004, Report No. LAUR 86-748
[9] ABINITIO STRUCTURE DETERMINATION OF LISBWO6 BY X-RAY-POWDER DIFFRACTION
LE BAIL, A
DUROY, H
FOURQUET, JL
[J]. MATERIALS RESEARCH BULLETIN, 1988, 23 (03) : 447 - 452
[10] Leondes C.T., 2002, Expert systems: the technology of knowledge management and decision making for the 21st century

← 1 2 3 →