What's new in GSAS-II

被引：21
作者：
Toby, Brian H. [1 ]
Von Dreele, Robert B. [1 ]
机构：
[1] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA
来源：
POWDER DIFFRACTION | 2014年 / 29卷
关键词：
Powder diffraction; Crystallographic analysis; Rietveld analysis; Software; REFINEMENT; CIF;
D O I：
10.1017/S0885715614000736
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The General Structure and Analysis Software II (GSAS-II) package is an all-new crystallographic analysis package written to replace and extend the capabilities of the universal and widely used GSAS and EXPGUI packages. GSAS-II was described in a 2013 article, but considerable work has been completed since then. This paper describes the advances, which include: rigid body fitting and structure solution modules; improved treatment for parametric refinements and equation of state fitting; and small-angle scattering data reduction and analysis. GSAS-II offers versatile and extensible modules for import and export of data and results. Capabilities are provided for users to select any version of the code. Code documentation has reached 150 pages and 17 web-tutorials are offered. (C) 2014 International Centre for Diffraction Data.
引用
收藏
页码：S2 / S6
页数：5
相关论文
共 20 条
[1]   The Protein Data Bank [J].
Berman, HM ;
Westbrook, J ;
Feng, Z ;
Gilliland, G ;
Bhat, TN ;
Weissig, H ;
Shindyalov, IN ;
Bourne, PE .
NUCLEIC ACIDS RESEARCH, 2000, 28 (01) :235-242
[2]   CALCULATION OF AN OMIT MAP [J].
BHAT, TN .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1988, 21 :279-281
[3]  
Brandl G., 2010, Sphinx: Python Documentation Generator
[4]   CIF: the computer language of crystallography [J].
Brown, ID ;
McMahon, B .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (317-324) :317-324
[5]   ISODISPLACE:: a web-based tool for exploring structural distortions [J].
Campbell, Branton J. ;
Stokes, Harold T. ;
Tanner, David E. ;
Hatch, Dorian M. .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :607-614
[6]   DASH:: a program for crystal structure determination from powder diffraction data [J].
David, William I. F. ;
Shankland, Kenneth ;
van de Streek, Jacco ;
Pidcock, Elna ;
Motherwell, W. D. Samuel ;
Cole, Jason C. .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :910-915
[7]   SHORT-RANGE ORDERING DUE TO DISPLACEMENTS OF THALLIUM AND OXYGEN-ATOMS IN SUPERCONDUCTING TL2BA2CACU2O8 OBSERVED BY PULSED-NEUTRON SCATTERING [J].
DMOWKSI, W ;
TOBY, BH ;
EGAMI, T ;
SUBRAMANIAN, MA ;
GOPALAKRISHNAN, J ;
SLEIGHT, AW .
PHYSICAL REVIEW LETTERS, 1988, 61 (22) :2608-2611
[8]   Features and development of Coot [J].
Emsley, P. ;
Lohkamp, B. ;
Scott, W. G. ;
Cowtan, K. .
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 2010, 66 :486-501
[9]   FOX, 'free objects for crystallography':: a modular approach to ab initio structure determination from powder diffraction [J].
Favre-Nicolin, V ;
Cerny, R .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2002, 35 :734-743
[10]   THE CRYSTALLOGRAPHIC INFORMATION FILE (CIF) - A NEW STANDARD ARCHIVE FILE FOR CRYSTALLOGRAPHY [J].
HALL, SR ;
ALLEN, FH ;
BROWN, ID .
ACTA CRYSTALLOGRAPHICA SECTION A, 1991, 47 :655-685
12