[sdpd] Re: RIET/SDPD a suggestion...

[L.M.D.Cranswick... @dl.ac.uk (L. Cranswick)]

Sorry for delay as back from 3 days in London;
and X number of Emails that still need replying to.
(Cc'd to Brian Toby as head of PowderCIF given he
will most likely want to comment?  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(?))

----

A adhoc response from me is that any data people
wanted to make available (in native formats and
hopefully a brief description and contact addresses
of origin) can have a happy home NOW (if somewhat
experimental and subject to possible change)
on the CCP14 site in an area of its own:

  http://www.ccp14.ac.uk/ccp/ccp/ccp14/ftp-mirror/xtal-data/

Either Emailing data in or depositing via anonymous FTP:

machine:   www.ccp14.ac.uk
user:  ftp
password:  an E-mail address
(then E-mailing me that you have deposited the data
withh description files)

The various round robin data would be an obvious
candidate to put there if this is considered kosher by
the Round Robin organisers.

----

On a related issue that would have quite a bearing on
this:

I have been told verbally that both Armel and
myself are on the new IUCr Crystallographic Computing
Commission (with David Watkin of Oxford University (author
of the Crystals Single Crystal Software) as Chair
but as I have not received anything on letter-head, 
the following are just personal comments.

At the Computing Commission meeting in Glasgow, David
Watkin considered it very important to create  a
publically accessible collection of both commissioned
and donated datasets relevant to crystallography,
(single crystal, powder, etc) so software developers
have the best chance of creating crystallographic
software that is as robust as possible.  (this would
also benefit for users who wished to use the data)
Obviously this would be a long term and continuous
effort.

----

Though as stated above, unless a common file
format can be included (such as CIF), this type
of area could easily become unmanagable.  Many
dataformats are not well described and have
varients.  Thus also having CIF (standard file
format) equivalent along side the native files
would have to be a part of this so people can
have confidence in the form of the data.

Comments?

Lachlan.

-- 
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick... @dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk