[Ifeffit] Re: A question about the new Artemis version

[Peter Southon]

As Bruce and Matt already know, I also have been trying to get Artemis to 
use the same FEFF calculation set for multiple data sets (in my case fewer 
data sets than Scott but with more paths). I've been taking the 'bite the 
bullet' approach and re-entering all the path parameters for each sample, 
but the ability to clone the calculations would help me a lot as well.

I came up against two limits. First there is Ifeffit's limit of 256 paths, 
so I think Scott's student will hit this in the project he described (11 x 
25). Matt has kindly sent me a modified version of Ifeffit which should 
have an increased limit, but I haven't had the chance to test it yet 
(partly for reasons described below). The second limit is when Artemis 
checks that there are not more than 256 paths before running a fit. When I 
tried running one fit I found that Artemis counts all the files that are 
opened, not just those selected to be included in the fit, but Bruce is 
fixing this. However, I suspect that Artemis too will have to be modified 
before it will let you run a fit with more than 256 paths using a modified 
Ifeffit.

This is where Bruce's suggestion of writing a Ifeffit script and then 
editing with cut & paste (and find & replace) becomes particularly useful. 
This is quite similar to what I did with Feffit and Ifeffit before I 
started using Artemis, and works well but is rather time consuming. I 
understand that an item on Bruce's (very long)  'to do' list is to allow 
Artemis to open a Ifeffit script into a project - so that once manually 
modified you could transfer the project back into Artemis.

There is another thing to look out for when constructing very large or 
complex Artemis projects. I have found that very occasionally Artemis will 
save a project into Bruces' new zip file format, but neglect to actually 
add in some (or any) of the data and feff files. The first symptom is that 
the size of the saved project is much smaller than it should be. Thus when 
re-opened, the project looks fine, but Artemis cannot open any of the 
required files when a fit is attempted. The data can be replaced, but I 
can't find a way of replacing any feff calculations without re-entering all 
of the parameters. Anyway, the purpose of all that is that if you are 
putting a lot of work into your Artemis project, it may be worthwhile to 
back it up occasionally, or save under a new name.


>P.S. Thanks to Matt and Bruce again for even making such a thing
>conceivable.

Hear hear

Peter



Peter Southon
Post Doctoral Fellow
School of Chemistry
University of Sydney
NSW 2006, Australia
+61 2 9351 4425