[Ifeffit] issues with Athena (new Demeter package)

Ravel, Bruce bravel at bnl.gov
Mon Aug 12 12:52:35 CDT 2013


Peak fitting has long been the weakest part of Athena.  I recently discovered a bug that relates to your point 2.  Interestingly, I think this bug dates all the way back to the old version of Athena.  I am hoping to make a new release this week -- you'll have to let me know if that's true.

As for the first question, persistence of results for peak fitting, LCF and PCA is not implemented in any way in Athena.  There is no work around.  If you scroll down my to do list for Demeter at 


you will see persistence prominently on display.  The best I can offer is to try to get that implemented in the next release after the one coming up.


 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

 Homepage:    http://xafs.org/BruceRavel
 Software:    https://github.com/bruceravel

From: ifeffit-bounces at millenia.cars.aps.anl.gov [ifeffit-bounces at millenia.cars.aps.anl.gov] on behalf of Adrian Gainar [adrian.gainar at postgrad.manchester.ac.uk]
Sent: Monday, August 12, 2013 11:29 AM
To: ifeffit at millenia.cars.aps.anl.gov
Cc: Sven Schroeder
Subject: [Ifeffit] issues with Athena (new Demeter package)

Hi All,

I experience two issues with Athena of the updated new Demeter package, which it would be easier to describe:

1) when I open successively two .prj files that contain each a fitted spectrum, Athena seems to remember only the positions, widths and amplitudes of arctan and gaussian curves  of the spectrum I open first; this translates to the fact that for the other fitted spectra that I open afterwards, it remembers the peak positions, widths and amplitudes of the curves belonging to the initially opened spectrum. The result of this issue is that I need to enter manually each time these values in order to get the fits back again - do you have any suggestions how this can be fixed?;
2) another issue is that after spectra calibrations, the spectrum does not appear to be calibrated. More specifically, when one checks the centroid positions of arctan or gaussian curves directly on the spectrum, the values don't correspond with the ones in the boxes, which I believe that means the calibration did not happen after all.

Thank you very much in advance for any suggestions or ideas!

Best wishes,

Adrian Gainar

PhD student
Office: D37
School of Chemical Engineering and Analytical Science
Jackson's Mill

University of Manchester
M13 9PL

e-mail address contact: adrian.gainar at postgrad.manchester.ac.uk<mailto:adrian.gainar at postgrad.manchester.ac.uk>
office telephone no.: +44(0)161 306 4362

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