[Ifeffit] Athena Bug in Peak Fitting

[Barton, David (DG)]

Bruce,

FYI: I recently installed Ifeffit v1.2.8 using the new Windows installer and it worked perfectly on a couple Win XP machines. 

After using the latest version of Athena 0.8.043 I noticed a bug in the Peak Fitting Routine and also have a couple of other minor suggestions.

Description of Peak Fitting Bug:
--The centroids that are reported on the screen and in the results file are not updating after a peak-fit is done.  When the checkbox is marked to fit the centroid the fit appears to be changing the centroid because the resulting plot looks like a better fit, however the value of the centroid on the screen is not updating and the results file does not reflect any changes in centroid.  Then if  you push the  "Plot Lineshapes" button it uses the centroid on the screen and the fit changes dramatically using the original value of the centroid.  This bug can be reproduced by pulling up any spectra, setting the centroid of the arctan to something that results in a poor initial fit, check the box to fit centroid, run the fit....you should see that the fit moves the centroid however the value on the screen does not update and then if you "Plot Lineshapes" you will see the fit change to value of the original centroid.


Other Suggestions for minor improvements to Athena:
--In Compute Difference window it would be nice to have a checkbox that allows the user invert the difference (do spectra-ref instead of ref-spectra). This would be helpful for doing the difference of Marked spectra where we would like to do the spectra-ref.
--in Compute Difference window it would be nice to have a checkbox to plot the components of the difference along with difference (similar to LCF window).  Helpful for diagnostic checks of difference.

--in your new Plot Style functionality it would be nice if Athena would automatically replot the last plot choice after a new Plot Style is chosen.  This would save a few clicks as I click back and forth between two different plot ranges.
--the link to the Plot Style POD documentation is broken.

Let me know if you need any further clarification.

Dave

  _________________________________
  David Barton
  The Dow Chemical Company
  Catalysis R&D
  1776 Building
  Midland, MI 48674 USA



  _________________________________ 
  David Barton, PhD.
  The Dow Chemical Company 
  Catalysis R&D 
  1776 Building 
  Midland, MI 48674 USA