Hi Everyone, I've just posted Ifeffit version 1.0077. It's been a while since the last release, and there have been several changes and improvements. The highlights are: - The spline() and bkg_cl() now uses a new rebinning/interpolation algorithm to convert data from chi(E) to chi(k). For finely-spaced energy data such as from QEXAFS measurements, this averages over all energy points within the corresponding k range. For data that isn't finely-spaced, a three-point interpolation is used (as before). There is also a rebin() function that works like other interpolation functions: new.y = rebin(old.x, old.y, new.x) which will use the the same algorithm. Again, this is not normally needed, as spline() and bkg_cl() do this as well. - feffit() now supports multiple-k-weights in a single fit: feffit(..., kweight=2, kweight=0, kweight=4,...) That is, listing multiple values of 'kweight' will use all of them (up to the first 5). Each portion of the fit will be properly weighted, but the error bars reported for such fits always reflect the fact that only 1 data set is really is used (and if 'bkg=true' is used, only 1 set of bkg parameters will be used). The output arrays generated for this form of multiple-k-weight fits will use the FIRST kweight listed. Other outputs will have to be created explicitly. - other improvements to feffit: feffit(bkg=true) now works with multiple-data-set fits. feffit() and minimize() now list 'bad variables' after a fit for which error bars could not be estimated. feffit() now produces correct chi(R) data when input chi(k) data is not on a k=0.05Ang^-1 grid. feffit() with multiple-data-set fits now looks closely to see if repeated data is used, to avoid 'double counting' for N_idp. - f1f2() now looks up and uses the 'known core-width of an edge' by default. That is, if the atom given has an edge energy in the supplied energy range, the corresponding core-width is used. Of course, you can still supply a value for 'width'. Other improvements to f1f2() were made in the Lorentzian convolution, and the precision of the Cromer-Libermann data. - read_data() no longer sorts on the first column by default. - plotting improvements: plot() now interprets 'key=""' correctly (ie, 'no legend') plot(reset) now works to reset the color/style tables. Notes on the windows installation: - I included the latest versions of athena, artemis, and sixpack as of this morning (05/05/2003). - Source and binary installers for the Ifeffit Python module are included in wrappers/python. - I tried (briefly) to build sixpack with python2.2, but ended up installing the binary sixpack from Sam's' web page. Sixpack uses python2.1, which is fine, but clashes with python2.2. To avoid version conflicts, I put sixpack in a completely separate directory 'sixpack'. The batch file and icons point to that version. This means some duplication of files, so we may eventually want to move uniformly to python2.2. - The executables for feffit.exe and autobk.exe have been updated. These should a) write output files more reliably, and b) auto-sense RDF files better. This last feature is not extensively tested. There are lots of changes in this version, and so plenty of room for mistakes. Please give this version and these new features a try and let me know if there are any problems. And, as always, suggestions for what to include in the next version are welcome. Thanks, --Matt