Please advise regarding a design of CIF dictionaries for material properties

[Saulius Grazulis]

Dear John,

many thanks for your clarifications. I will take them into account
designing the dictionary.

Bollinger, John C wrote:

>> c) seems the cleanest solution form, but this depends on my 
>> interpretations of the CIF grammar, semantics and of the ITC vol G.
> 
> And that's precisely why (c) is a sub-optimal choice.  You should not
> be approaching the issue from the perspective of whether your
> proposed form squeezes within the letter of the specs, or whether you
> can bend specifications and convention to fit your dictionary.  If
> you want your dictionary to be friendly to third-party software and
> easy eventually to convert to DDLm then you should cleave as closely
> as possible to center of the specifications, as clarified by common
> and conventional practice.

Please assured that it was definitely not my intention to "bend" any
specifications. I just want to find out how they are interpreted. And I
have an idea that it would probably be beneficial for CIF users and
programmers if CIF semantical features (such as datablock
name<->declared data name match in dictionaries) were designated as
"required", "recommended" or "optional", a-la RFC 2119; IMHO this would
make it easier to build interoperable software. And I guess COMCIFS is
the very best place to work out such designations :).

Sincerely yours,
Saulius

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