>As while native data would be a good quality check -
>something like this of would need standard file
>formats to be managable and of maximum usefulness -
>and that means CIF, and powder programs THAT CAN
>ROUTINELY import/write CIF structures and data(?))
>.......
>
>Comments?
When I read the introduction to Powder CIF at : http://www.iucr.org/iucr-top/cif/pd/index.html
>"..the powder CIF effort had the additional goals
of documenting
>and archiving experimental data. It is intended that powder CIF
be
>used for communication of completed studies, but also for data
>exchange between laboratories. This is frequently done at
shared
>diffraction facilities such as neutron and synchrotron sources.
The
>powder dictionary was written anticipating needs from
conventional
>X-ray diffractometers, as well as from synchrotron, CW neutron,
>TOF neutron, and energy dispersive X-ray instruments ."
Well, that is exactly what we want. But is there somewhere an
archive already ? Not exactly in the sense of a what we expect
(a free database, searchable online).
cif2sx, a CIF to SHELXL93 converter.
DIFRAC, a package for translating diffractometer
output from
many systems to CIF.
pdb2cif Version 2.3.7, a filter for translating PDB
format files
to mmCIF.
cif2pdb Version 1.0.1, a filter for translating mmCIF
to PDB
format.
We would expect to find something like :
POWCIF, a package for translating powder
diffractometer ouput
from many systems to CIF as well as for translating
reversely CIF to many data formats (diffractometer
output and Rietveld software entries).
But POWCIF does not exist (or am I wrong ?), and this is the
main restraint to the Powder CIF use.
So that, what are doing the guys that want to use a powder CIF
file ? They edit the file and pick up the data, manually.
Finally, I would ask a question. Why the producers of Powder CIF
which "had the additional goals of documenting and archiving
experimental data" finally did not produce and organize the
free
archive ? Is it because of ICDD, which "has significant input,
along with others, for the design of this dictionary" (the
Powder
CIF dictionary), and had the project to build a commercial
database ?