[Ifeffit] graphics and fit

[Stefano Ciurli]

Hi Bruce,

>The purpose of Atoms is to convert crystallographic data into a list of atomic
>coordinates.  Usually this list is in the form of a feff.inp file.

OK

>Occassionally one might wish to output a file of a different format.  In any
>case a feff.inp file is always the output and never the input.

OK

>Atoms is built into Artemis and serves the EXACT SAME PURPOSE in that context.
>I have never written a piece of software that converts a feff.inp file into
>some other kind of list of atoms nor is it my intention that any of my
>documentation suggest otherwise.  That said, I acknowledge that converting a
>feff.inp file to a pdb file, although less useful in general than the other
>way around, would indeed be a nice thing to have.

OK

>Finally, you underscore another little problem.  Atoms (both in the guise of
>TkAtoms and of Artemis) should fail more gracefully when you choose to import
>an atoms.inp file and instead select a feff.inp file.  I am not sure of a
>100% reliable way to handle that problem gracefully, but I will certainly
>think about it.

OK: Thanks a lot for being patient.

Stefano
-- 
____________________________________________

Stefano Ciurli
Professor of Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
Phone:	+39-051-209-6204
Fax:	+39-051-209-6203

"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI