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PDFFIT , a program for full profile structural refinement of the atomic pair distribution function
Author(s) -
Proffen Th.,
Billinge S. J. L.
Publication year - 1999
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889899003532
Subject(s) - fortran , computer science , source code , algorithm , computer program , pair distribution function , atom (system on chip) , programming language , mathematics , parallel computing , mathematical analysis
The program PDFFIT is designed for the full profile structural refinement of the atomic pair distribution function (PDF). In contrast to conventional structure refinement based on Bragg intensities, the PDF probes the local structure of the studied material. The program presented here allows the refinement of atomic positions, anisotropic thermal parameters and site occupancies as well as lattice parameters and experimental factors. By selecting individual atom types one can calculate partial and differential PDFs in addition to the total PDF. Furthermore one can refine multiple data sets and/or multiple structural phases. The program is controlled by a command language which includes a Fortran style interpreter supporting loops and conditional statements. This command language is also used to define the relation between refinement parameters and structural or experimental information, allowing virtually any constraint to be implemented in the model. PDFFIT is written in Fortran‐77, and the source code and documentation are available via the World Wide Web.