[Ifeffit] problem with Demeter- Artemis/Atoms

Bruce Ravel bravel at bnl.gov
Thu May 24 09:08:55 CDT 2012


Question 15 at http://cars9.uchicago.edu/ifeffit/FAQ/FeffitModeling is

That said, your are not wrong that the error message that I have
posted is a bit of a cop-out.  I could have all the data imported from
the CIF and trust you to delete all but one of the atoms that
partially occupy a site.  So, the reasonable request is that such a
CIF file be imported and that the situation be recognized and
communicated to the user.

Of course, what I wrote above suggests a fairly straight forward
work-around.  A CIF file is a plain text file.  It can be opened in
any text editor.  You, then, could delete all but one lines of atoms
that partially occupy a site, save the CIF file, and import that into
Artemis.  That's perhaps a bit inconvenient, but not exactly rocket


PS: And to reiterate Jason's point about attaching the file about which
you are asking: http://bruceravel.github.com/demeter/pods/bugs.pod.html

On Wednesday, May 23, 2012 06:33:22 PM Matt Frith wrote:
> I was attempting to import a .cif file into Artemis to use for a FEFF
> calculation and I am getting the following error message:
> "Atoms is currently unable to use crystal data which has sites of partial
> occupancy. Sorry."
> These .cif files work fine with the old version of Artemis/Atoms.  Is there
> currently a way around this problem, or is this something that will be
> addresses in later version.
> Thank you for your help.
> Sincerely,
> Matt Frith


 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
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