Hello everyone,
I came in this morning to find quite a bit of discussion concerning CIF
in my inbox, particularly since many of you chose to cc me as well as
post to the discussion list.
I am the principle (unprincipled?) author of the powder
diffraction-specific part of CIF, known as pdCIF and will accept all
blame, since I know it is a thankless task. pdCIF is a standard format
for documentation and exchange of powder diffraction data and there is
plenty of information about it on the IUCr web sites. So, I will bore
you no further about what it is.
pdCIF would be a very good way to exchange data, peak lists, reflection
lists, structures... for anyone who it trying to compile a database. I
am not sure that I would use CIF as my internal format, if I were to
create a database, since it is not designed for searching, but I would
certainly want the ability to both import and export data to/from CIF.
Probably I would use a commercial database engine to track indices to
the data and use pdCIF to archive patterns and structures.
While the pdCIF effort grew out of a ICDD committee (that was originally
targeting a terrible format called JCAMP-DX instead of CIF), the ICDD
has had very little to do with the development of pdCIF (despite my
attempts to change that). I would hardly call them a "paid sponsor."
Even NIST does not pay me to work on CIF. I am not sure that anyone who
makes decisions for the ICDD even really understands CIF, but they have
been talked into using it in future products. Of course, that does not
preclude anyone else from doing the same.
There are some very good subroutine libraries for reading and writing
CIF files, but not many powder diffraction programs have been adapted
for pdCIF yet. No commercial conspiracy here; it's just that these days
most people seem to write e-mail rather than computer code.
Brian
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Brian H. Toby, Ph.D. Leader, Crystallography Team
[EMAIL PROTECTED] NIST Center for Neutron Research, Stop 8562
voice: 301-975-4297 National Institute of Standards & Technology
FAX: 301-921-9847 Gaithersburg, MD 20899-8562
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