That's great to assume everybody uses the same software as you do,
Armel ...
I think also CIF was developed to avoid thousands of formats. Why not to
standardize e-mail exchange first and only THEN proceed with powder data
:_)
Lubo
On Fri, 5 Nov 1999, Armel Le Bail wrote:
> <html>
> <font size=3>L. Cranswick wrote:<br>
> <br>
> >As while native data would be a good quality check -<br>
> >something like this of would need standard file<br>
> >formats to be managable and of maximum usefulness -<br>
> >and that means CIF, and powder programs THAT CAN<br>
> >ROUTINELY import/write CIF structures and data(?))<br>
> >.......<br>
> ><br>
> >Comments?<br>
> <br>
> When I read the introduction to Powder CIF at :<br>
>
> <a href="http://www.iucr.org/iucr-top/cif/pd/index.html" eudora="autourl"><font
>size=3>http://www.iucr.org/iucr-top/cif/pd/index.html</a><br>
> <font size=3>>"..the powder CIF effort had the additional goals
> of documenting<br>
> >and archiving experimental data. It is intended that powder CIF
> be<br>
> >used for communication of completed studies, but also for data<br>
> >exchange between laboratories. This is frequently done at
> shared<br>
> >diffraction facilities such as neutron and synchrotron sources.
> The<br>
> >powder dictionary was written anticipating needs from
> conventional<br>
> >X-ray diffractometers, as well as from synchrotron, CW neutron,<br>
> >TOF neutron, and energy dispersive X-ray instruments ."<br>
> <br>
> Well, that is exactly what we want. But is there somewhere an<br>
> archive already ? Not exactly in the sense of a what we expect<br>
> (a free database, searchable online).<br>
> <br>
> And about conversion software, the list is quite short at <br>
>
> <a href="http://www.iucr.org/iucr-top/cif/index.html" eudora="autourl"><font
>size=3>http://www.iucr.org/iucr-top/cif/index.html</a><font size=3>
> :<br>
> <br>
> cif2sx, a CIF to SHELXL93 converter. <br>
> DIFRAC, a package for translating diffractometer
> output from<br>
>
>
> many systems to CIF. <br>
> pdb2cif Version 2.3.7, a filter for translating PDB
> format files<br>
>
>
> to mmCIF. <br>
> cif2pdb Version 1.0.1, a filter for translating mmCIF
> to PDB<br>
>
>
> format. <br>
> <br>
> We would expect to find something like :<br>
> POWCIF, a package for translating powder
> diffractometer ouput<br>
>
>
> from many systems to CIF as well as for translating<br>
>
>
> reversely CIF to many data formats (diffractometer <br>
>
>
> output and Rietveld software entries).<br>
> <br>
> But POWCIF does not exist (or am I wrong ?), and this is the<br>
> main restraint to the Powder CIF use.<br>
> <br>
> So that, what are doing the guys that want to use a powder CIF<br>
> file ? They edit the file and pick up the data, manually.<br>
> <br>
> Finally, I would ask a question. Why the producers of Powder CIF<br>
> which "had the additional goals of documenting and archiving<br>
> experimental data" finally did not produce and organize the
> free<br>
> archive ? Is it because of ICDD, which "has significant input,<br>
> along with others, for the design of this dictionary" (the
> Powder<br>
> CIF dictionary), and had the project to build a commercial<br>
> database ?<br>
> <br>
> Having sponsors has to be paid somewhere...<br>
> <br>
> Best,<br>
> <br>
> Armel Le Bail<br>
> <font size=3><a href="http://sdpd.univ-lemans.fr/course/"
>eudora="autourl">http://sdpd.univ-lemans.fr/course/</a><br>
> <br>
> <font size=3> </font><br>
> <div>Armel Le Bail - Universite du Maine, Laboratoire des
> Fluorures,</div>
> <div>CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9,
> France</div>
> <div><a href="http://www.cristal.org/"
>EUDORA=AUTOURL>http://www.cristal.org/</a></div>
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