[Ifeffit] Project files and fits

[Bruce Ravel]

On Friday 03 September 2004 12:36 pm, Stefano Ciurli wrote:
> This is another question I have planned to ask and never got there:
> let's say that I want to try different inp files (different models)
> to fit a single spectrum in artemis. What I currently do is that for
> every fit I save a project, and after closing it, I reload the
> spectrum and another input file and redo the feff calculation and the
> fit and so on. In this way I am producing a project file for each fit
> tried.
> Of course I tried to work always in the same project, by loading the
> spectrum once and then loading several input files and for each
> running a feff calculation and a fit. However, I find that for each
> input file the program creates a set of amp, e0, delr and ss and
> calls these parameters with different names for each feff calculation
> (for example amp for feff0, amp_1 for feff1 etc). This coule be very
> nice indeed were it not for the fact that the program also keeps
> active the previous parameters, and I have all the times to skip
> them. If they are only four parameters, the time consumed is not an
> issue, but when I start having a larger number of paramers then it is
> quite annoying. Wouldn't it be better to set things so that everytime
> you load a new input file and a new feff calculation within the same
> project the previous parameters, used for the previously tried fit,
> were automatically skipped? Just a thought. If I have not been clear
> let me know I'll try to rephrase things.

Hi Stefano,

I am not 100% sure I followed that, but I think one of my planned
features in the current development branch will address this.  I plan
to be able to restore prior fitting models.

This means that you can start a project, do some fits and have the
results from those fits saved in the project.  Then you can try
something very different for a while and have those fitting results
saved.  Then, if you decide to abandon the second approach, you can
click on one of the earlier fits, tell Artemis to restore that
fitting model, and carry on from there.

That will not completely alleviate the issue with parameter management
that you mention, but it will make it possible to try a variety of
fitting models within one project.

And I have a few other bells and whistles planned...

B


-- 
 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
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