[Ifeffit] A few questions...

Peter Southon p.southon at usyd.edu.au
Fri Jan 23 00:32:50 CST 2004

Hello all,

Just a couple of questions for Bruce.

Artemis: I've tried using the "Sum of paths" feature, which I assume is the 
equivalent of ifeffit's ff2chi command. For some reason it doesn't work if 
no data file has been opened, even though the operation does not refer to 
any data. Its easy to work around, but perhaps something to be fixed?

Atoms: Has there been any thought of allowing Atoms to open up standard 
crystallographic data files, even CIF files? (I know CIF can be quite 
complicated) Some crystallographer colleagues are hand-typing quite a few 
structures from cif files into Atoms, and I suspect many others might do 
the same.
Alternately, is there a friendly programmer out there who can write a 
script to extract the relevant details out of cif and write an atoms input 

And while I'm about it ... it occurred to me that these questions above 
could well have been asked before, but as a newcomer to this list it is 
quite difficult to trawl through the archives to find relevant answers. Is 
there any possibility and/or interest in some kind of index of these 


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