Re: [Ifeffit] problems re-opening Athena project

Andrea, As you can see from the flurry of email from me to the mailing list this afternoon, I am getting caught up after the very busy final days of NSLS (I'm a sad panda...). Should have this for you to try on Monday or Tuesday. B On 09/17/2014 12:55 PM, Foster, Andrea wrote:

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 mailto:bravel@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 ------------------------------__------ bravel@bnl.gov mailto:bravel@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/ http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/__demeter/ http://bruceravel.github.io/demeter/ _________________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.__gov mailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.__gov/mailman/listinfo/ifeffit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

-- Bruce Ravel ------------------------------------ bravel@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/