[Ifeffit] P 1 space group

[Juraj Majzlan]

Bruce,

I also make up the structural models 'by hand' - taking
polyhedra and turning them around. That's why I use the
space group P1.

Juro

On Mon, 3 Oct 2005 18:57:33 -0500
 Bruce Ravel <bravel at anl.gov> wrote:
> 
> Hi,
> 
> Over the weekend while I was out of town, there was an
> interesting discussion
> anout the strange things people do with Atoms to generate
> feff.inp files from
> lists of atomic coordinates.  Some of the discussion
> centered around some sort
> of "molecule mode" which, frankly, I'm not sure I
> understand.
> 
> I am curious what kinds of structural data people are
> converting to feff.inp
> form using the odd-ball techniques that Scott, Juraj, and
> Anatoly mentioned.
> Are you using data in the form of the Protein Data Bank?
>  If your data comes
> from other sources, can you tell me which sources.
> 
> The reason I'd like to know what resources people are
> using for their
> structural data is that I feel I can write a better tool
> for doing this if I
> know more about where the data is coming from.  For
> instance, Protein Data
> Bank files have a specific grammer associated with them.
>  That makes it a lot
> easier to write an intelligent tool that will generate
> feff.inp files that are
> correct.  To my mind, a tool that attempts to generate
> feff.inp files from
> arbitarily formatted lists of atomic coordinates will
> likely be fragile in the
> sense that it will require considerable intervention by
> the user.
> 
> So, I would like to hear from your folks about where you
> get your
> non-crystallographic structural information.  The more
> input I get, the more
> likely that a truly useful tool can be incorporated into
> Artemis.
> 
> B
> 
> -- 
>  Bruce Ravel
>  ----------------------------------------------
> bravel at anl.gov
> 
>  Molecular Environmental Science Group, Building 203,
> Room E-165
>  MRCAT, Sector 10, Advance Photon Source, Building 433,
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> 
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> mail: (1) 630 252 5033
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> 
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> 
> 
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----------------------------------
Juraj Majzlan
Institute of Mineralogy and Petrology
Albert-Ludwig-University of Freiburg
Albertstrasse 23b
Freiburg, D-79104, Germany
telephone +49-761-203-6416
fax +49-761-203-6407
http://www.minpet.uni-freiburg.de/sites/personen/majzlan.html