Abstract
This report describes an effort to include threedimensional interactive molecular graphics into the main APEX program, a free, open source, cross platform data analysis package for XRay Absorption Fine Structure (XAFS) data analysis. The latest version of APEX (2.7.3) based on a native TCL/TK tab-notebook style graphical user interface includes among others, user-friendly interactive two-dimensional graphics under BLT, an extension of TCL/TK with advanced printing capabilities; generic format conversion from ASCII to University of Washington binary-type files; new TCL routines for data handling; XMU corrections and multiple scattering fitting. Based on Virtual Rendering System (VRS), the 3D version reads and displays molecular structures for various file formats allowing object rotation, translation and atoms selection for determining interatomic distances and angles. The most important feature of 3D APEX is the interaction with the FEFF program: scattering paths are displayed, selected and are used to generate appropriate χ(k) XAFS spectra. 3D APEX is the only program that offers three-dimensional graphics and in its current form is suitable for routine data analysis and training. At this time the 3D APEX add-on is only available for Windows PC. Addition of more advanced methods of data analysis are planned.
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