Re: [Ifeffit] problems re-opening Athena project

2014-09-17 Thread Matthew Marcus 

There's a combination-fit program on the ALS 10.3.2 website 
https://sites.google.com/a/lbl.gov/microxas-lbl-gov/software .
mam

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


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: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/ 

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Re: [Ifeffit] problems re-opening Athena project

2014-09-17 Thread Foster, Andrea 
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  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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