Bruce, thanks for your help...look forward to seeing new version. FYI I especially am interested using the "combinatorics" module of Athena's LCF to test the uniqueness of some fits.I have a set of 30 models and PCA tells me that a max of 5 models should explain the dataset. I have been using SixPack for the fits, but it doesn't currently have the option to specify testing the limited set of the permutations that I need (I want to test every possible combination of 5 model compounds out of my set of 30 models).
andrea ________________________________________ Andrea L. Foster, PhD U.S. Geological Survey, GMEG Science Center 345 Middlefield Rd., MS 901 Menlo Park, CA 94025 650-329-5437 (t) 650-329-5491 (f) On Tue, Sep 16, 2014 at 1:36 PM, Bruce Ravel <bra...@bnl.gov> wrote: > On 09/15/2014 03:39 PM, Foster, Andrea wrote: > >> Bruce, attached are some data files... >> >> btw looking through Athena manual I did find lots of helpful >> instructions on import, but not specifically on how to import chi(k) >> files. if you could let me know how to do it, that would be great! >> > > Andrea, > > The data were helpful. Thanks. > > The thing I discovered is that Athena was making a number of mistakes > related to importing chi(k) data. The reason for this (this is not an > excuse, just an explanation of what happened) is that I assume that > Athena users will start from raw data so she's much better tested when > starting from raw data. Import of chi(k) data was kind of an > afterthought for me and, therefore, rather poorly tested. > > I think I have put Athena in a better state with respect to importing > chi(k) data. I even found and fixed a rather serious problem with the > LCF tool after importing chi(k) data. I think that which was your > original motivation for sufffering through Athena's many shortcomings :) > > I need to do some testing on Windows and then I'll need to build a > pre-release package for you to try. All of that will take a few > days. But I'll get there. > > Thanks for your patience and thanks for reporting the problem in the > first place. Demeter would be much much worse were it not for patient > people reporting their problems using the codes. > > Cheers, > B > > > > -- > Bruce Ravel ------------------------------------ bra...@bnl.gov > > National Institute of Standards and Technology > Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 > Building 535A > Upton NY, 11973 > > Homepage: http://bruceravel.github.io/home/ > Software: https://github.com/bruceravel > Demeter: http://bruceravel.github.io/demeter/ > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >
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