The Billinge group and diffraction sub-group of the DANSE project are pleased to announce the release of
PDFgui v1.0beta This program replaces the popular PDFFIT program for real-space fitting of atomic pair distribution functions (PDFs). This program contains a significant overhaul of the existing PDFFIT program with numerous bug-fixes and feature enhancements, summarized below and in the documentation Distributions are available for Linux and Windows. It has also been successfully built on MAC OSX. We recommend everyone using PDFFIT to upgrade to PDFgui. More information can be found, and the software can be downloaded, from http://www.diffpy.org There is no charge to use the software, though if you use the program we ask that you cite the following paper in all resulting publications: C. L. Farrow, P. Juhas, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen and S. J. L. Billinge, PDFfit2 and PDFgui: Computer programs for studying nanostructure in crystals, J. Phys: Condens. Matter 19, 335219 (2007). A users community forum where you can post questions, which will be answered by the developers and which are archived for future users, can be found at http://groups.google.com/group/diffpy-users We encourage you to join; the more people who use it, the richer it will become as a resource. We hope you enjoy using the program. We welcome feedback in the form of bug reports and feature requests which we will try and respond to as best as we can. Please also let us know about your successes. This development was funded in part by NSF* through the DANSE project (http://wiki.cacr.caltech.edu/danse/index.php/Main_Page) (DMR-0520547) and we/they need to hear how the community is using the software. Future NSF funding of software development depends critically on such feedback, so please don't be shy on sharing any success stories enabled by the software. If you are unhappy posting these to diffpy-users, please send them to Prof. Simon Billinge at [EMAIL PROTECTED] ======= incomplete summary of new features: Dynamic memory allocation Supports space-groups Supercell expansion Limited nanoparticle form-factors implemented Supports xyz, CIF, PDB file formats (expanded from discus) Automatically generates symmetry constraints Analytic derivatives of user and symmetry constraint equations Live plotting Structure visualization Parametric plotting Macro language for T-series, doping-series, r-series Smart extraction of meta-data from files and file-names User requested usability features such as fit summary and automated updating of inputs Built-in bug-reporting ============ *Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the NSF. -- Prof. Simon Billinge Department of Physics and Astronomy 4268 Biomed. Phys. Sciences Building Michigan State University East Lansing, MI 48824 tel: +1-517-355-9200 x2202 fax: +1-517-353-4500 email: [EMAIL PROTECTED] home: http://nirt.pa.msu.edu/
