[Ifeffit] graphics and fit

[Bruce Ravel]

On Tuesday 18 May 2004 04:22 pm, Stefano Ciurli wrote:
> >As I happen to be in Italy (at Elettra) at the moment and am on the
> >same time, I thought I would reply.  Have you tried using the
> >artemis module for reading in the feff.inp file.
>
> yes. I am able to do it and able to run fits with Artemis no problem.
> I did not realize that Artemis could export feff.inp files to pdb. I
> tried to: after reading in a feff.inp file, I follow FEFF -> write
> special output -> pdb, but I get the error message "You did not
> specify any lattice constant" which of course it is not necessary
> neither for a feff.inp file nor for a pdb file. So I am stuck.

Stefano,

You seem to be misunderstanding what functions the various different files 
play in my software.

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.  
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.

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.

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.

B


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