[Ifeffit] problems re-opening Athena project

Foster, Andrea afoster at usgs.gov
Wed Sep 17 11:55:15 CDT 2014


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 <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!
>>
>
> 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 at 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/
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