Farrow C L, Juhas P, Liu J W, Bryndin D, Božin E S, Bloch J, Proffen Th, Billinge S J L
Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824-2320, USA.
J Phys Condens Matter. 2007 Aug 22;19(33):335219. doi: 10.1088/0953-8984/19/33/335219. Epub 2007 Jul 4.
PDFfit2 is a program as well as a library for real-space refinement of crystal structures. It is capable of fitting a theoretical three-dimensional (3D) structure to atomic pair distribution function data and is ideal for nanoscale investigations. The fit system accounts for lattice constants, atomic positions and anisotropic atomic displacement parameters, correlated atomic motion, and experimental factors that may affect the data. The atomic positions and thermal coefficients can be constrained to follow the symmetry requirements of an arbitrary space group. The PDFfit2 engine is written in C++ and is accessible via Python, allowing it to inter-operate with other Python programs. PDFgui is a graphical interface built on the PDFfit2 engine. PDFgui organizes fits and simplifies many data analysis tasks, such as configuring and plotting multiple fits. PDFfit2 and PDFgui are freely available via the Internet.
PDFfit2是一个用于晶体结构实空间精修的程序及库。它能够将理论三维（3D）结构与原子对分布函数数据进行拟合，非常适合纳米尺度的研究。拟合系统考虑了晶格常数、原子位置、各向异性原子位移参数、相关原子运动以及可能影响数据的实验因素。原子位置和热系数可以受约束以符合任意空间群的对称性要求。PDFfit2引擎用C++编写，可通过Python访问，使其能与其他Python程序互操作。PDFgui是基于PDFfit2引擎构建的图形界面。PDFgui组织拟合并简化许多数据分析任务，如配置和绘制多个拟合。PDFfit2和PDFgui可通过互联网免费获取。
