[Ifeffit] problems re-opening Athena project
mamarcus at lbl.gov
Wed Sep 17 12:10:36 CDT 2014
There's a combination-fit program on the ALS 10.3.2 website https://sites.google.com/a/lbl.gov/microxas-lbl-gov/software .
On 9/17/2014 9:55 AM, 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 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 <bravel at bnl.gov <mailto:bravel at 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!
> 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.
> Bruce Ravel ------------------------------__------ bravel at bnl.gov <mailto:bravel at bnl.gov>
> National Institute of Standards and Technology
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