[Ifeffit] Error in second shell fit

[Bruce Ravel]

On Tuesday, February 19, 2013 11:47:25 AM Devender wrote:
> I tried that too, went till 8 A, but it is still showing same error whereas
> R effective for second shell paths are 4.4 and 4.7 A. I have also attached
> athena file and artemis project file for my data for reference.

Dev,

I finally got to sit down and look at your problem in detail.  I now
appreciate why you are so confused.

In Athena, you used the "freeze group" feature.  That's good.  Frozen
groups are an excellent way of making sure that you do not
accidentally change something you don't want changed.  I am glad you
are using that feature of Athena and I encourage you to continue doing
so.

Unfortunately, in Artemis, I did not take care to unset the flag that
freezes a group.  When you attempted to change the value of Rmax for
the fit, as Darek, Chris and I were suggesting, it didn't work because
I had forgotten to have Artemis unset that flag freezing the data
group.  Oops!

I have already fixed this problem and this fix will be in the ne4xt
release.

As the immediate work-around, what you should do is open Athena,
untick the "freeze" button for the data you want to analyze, save the
Athena project file, then re-import the data into Artemis.
Afterwards, I think you will find that changing the Rmax value will
have the effect that we were talking about.

Thank you for bringing this problem to my attention.  It's a very
serious problem that needs to be fixed.  And now it will be!

Cheers,
B



-- 

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

 National Institute of Standards and Technology
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