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=3L. Cranswick wrote:br
br
gt;As while native data would be a good quality check -br
gt;something like this of would need standard filebr
gt;formats to be managable and of maximum usefulness -br
gt;and that means CIF, and powder programs THAT CANbr
gt;ROUTINELY import/write CIF structures and data(?))br
gt;...br
gt;br
gt;Comments?br
br
When I read the introduction to Powder CIF at :br
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
a href="http://www.iucr.org/iucr-top/cif/pd/index.html" eudora="autourl"font
size=3http://www.iucr.org/iucr-top/cif/pd/index.html/abr
font size=3gt;quot;..the powder CIF effort had the additional goals
of documentingbr
gt;and archiving experimental data. It is intended that powder CIF
bebr
gt;used for communication of completed studies, but also for databr
gt;exchange between laboratories. This is frequently done at
sharedbr
gt;diffraction facilities such as neutron and synchrotron sources.
Thebr
gt;powder dictionary was written anticipating needs from
conventionalbr
gt;X-ray diffractometers, as well as from synchrotron, CW neutron,br
gt;TOF neutron, and energy dispersive X-ray instruments .quot;br
br
Well, that is exactly what we want. But is there somewhere anbr
archive already ? Not exactly in the sense of a what we expectbr
(a free database, searchable online).br
br
And about conversion software, the list is quite short at br
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
a href="http://www.iucr.org/iucr-top/cif/index.html" eudora="autourl"font
size=3http://www.iucr.org/iucr-top/cif/index.html/afont size=3nbsp;
:br
br
nbsp;nbsp;nbsp; cif2sx, a CIF to SHELXL93 converter. br
nbsp;nbsp;nbsp; DIFRAC, a package for translating diffractometer
output frombr
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
many systems to CIF. br
nbsp;nbsp;nbsp; pdb2cif Version 2.3.7, a filter for translating PDB
format filesbr
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
to mmCIF. br
nbsp;nbsp;nbsp; cif2pdb Version 1.0.1, a filter for translating mmCIF
to PDBbr
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
format. br
br
We would expect to find something like :br
nbsp;nbsp;nbsp; POWCIF, a package for translating powder
diffractometer ouputbr
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
from many systems to CIF as well as for translatingbr
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
reversely CIF to many data formats (diffractometer br
nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;
output and Rietveld software entries).br
br
But POWCIF does not exist (or am I wrong ?), and this is thebr
main restraint to the Powder CIF use.br
br
So that, what are doing the guys that want to use a powder CIFbr
file ? They edit the file and pick up the data, manually.br
br
Finally, I would ask a question. Why the producers of Powder CIFbr
which quot;had the additional goals of documenting and archivingbr
experimental dataquot; finally did not produce and organize the
freebr
archive ? Is it because of ICDD, which quot;has significant input,br
along with others, for the design of this dictionaryquot; (the
Powderbr
CIF dictionary), and had the project to build a commercialbr
database ?br
br
Having sponsors has to be paid somewhere...br
br
Best,br
br
Armel Le Bailbr
font size=3a href="http://sdpd.univ-lemans.fr/course/"
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br
font size=3 /fontbr
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