[Ifeffit] Saving data as chi(E) from Athena?

Bruce Ravel bravel at bnl.gov
Tue Oct 28 15:42:30 CDT 2014

On 10/28/2014 12:06 PM, Karina Mathisen wrote:
> The older version of Athena had the possibility to save the data as
> chi(E), which is sorely missed in the newer version. Is there an easy
> fix for this?

It's been over three since I first released Demeter and you're the
first to mention that that particular feature is "sorely missed".

I am adding an energy column to the various chi(k) output files in the
File menu.  For example, the "Save current group as ..." --> "chi(k)"
will write a file with columns of

   1. k
   2. chi(k)
   3. k*chi(k)
   4. k^2*chi(k)
   5. k^3*chi(k)
   6. win(k)
   7. energy

So you'll be able to plot column 7 vs, say, col 4 to get the plot you
want.  The marked groups chi(k) output files will also get energy

That will be in the next trial package for the next release.  Keep
your eye on the website http://bruceravel.github.io/demeter/ or follow
along at github: https://github.com/bruceravel/demeter

If you just can't wait, the formula is pretty simple:

   energy = E0 + k^2 / 0.2624682917

where the 0.26 number is the right combination of hbar and c to
convert between eV and inverse Angstrom.  k is in column 1 of Athena's
output file.


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

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  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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