Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: Draft namespace recommendations

Dear COMCIFS members,

On 2013-07-17 13:44, yayahjb wrote:
>   _IUCR::atom_site.occupancy
> as equivalent to
>   _atom_site.occupancy
> when the discipline is know to be IUCR

If I correctly understand the current namespace proposal and its
suggested enhancements, the datablock like:

   _audit.discipline SAXS
   _refine_ls_goodness_of_fit_all 1.01

would mean that, for the sake of example, the
'_refine_ls_goodness_of_fit' is defined in the discipline (aka
namespace) "SAXS", would be described in a dictionary different from the
cif_core.dic, and might have different type, constraints and meaning
from the data item described in cif_core.dic?

I so, I see a bit of a problem if the '_audit.discipline' gets lost at
some stage (and the practice shows data items do get lost, for one
reason or another ;). In such case, the '_refine_ls_goodness_of_fit_all
1.01' data item will be mis-interpreted as stemming from the IUCr
discipline. This might be a minor annoyance for CIFs used as processing
intermediates, but and unpleasant headache for archive-stored data.

In general, if the new mechanism encourage the use of the same data
names for different purposes in different disciplines, an ambiguity will
arise if the _audit.discipline tag is lost or not provided. And given
the current situation with the _audit_conform_dict_*, this could be
quite likely. Do you think this is a serious problem?

The current prefix-based mechanism is immune to the _audit_* tag loss --
one can always figure out, with some work, the dictionaries that
describe _pdbx_ or _cod_ tags.


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
comcifs mailing list

Reply to: [list | sender only]
International Union of Crystallography

Scientific Union Member of the International Science Council (admitted 1947). Member of CODATA, the ISC Committee on Data. Partner with UNESCO, the United Nations Educational, Scientific and Cultural Organization in the International Year of Crystallography 2014.

International Science Council Scientific Freedom Policy

The IUCr observes the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as ethnic origin, religion, citizenship, language, political stance, gender, sex or age, in accordance with the Statutes of the International Council for Science.