[TCOD] TCOD dictionary organisation.

[Saulius Gražulis]

Dear TCODers,

I am now updating tcod dictionaries to add more descriptions and merge
parameters provided by you in this mailing list, and used in other
projects (http://quixote.wikispot.org/Prototype_data).

After the recent updates, some tags appear to be both in cif_tcod.dic
and cif_dft.dic (http://www.crystallography.net/tcod/cif/dictionaries/).
After some consideration I start thinking that it would be reasonable to
keep cif_tcod.dic only for general meta-data tags (such as computation
method, one of which may be DFT, and program name, version, etc.) All
DFT-specific data items would then go into cif_dft.dic.

Such arrangement would permit independent development of dictionaries in
parallel, allow introduction of new dictionaries (say one for molecular
mechanics or for non-DFT QM methods) and replacement of dictionaries
without breaking compatibility of the archive (e.g. if we ever need a
cif_dft2.dic dictionary, it can exist in parallel with the older
cif_dft.dic and reuse the cif_tcod.dic)

If nobody is against, I'll distribute the tags into their respective
dictionaries. Please let me know if you find this OK or not.

Regards,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366