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Re: CIF-JSON draft 2017-05-15

Dear CIF-JSON developers

I have been following your discussions with interest (mainly because I've been converting CIF->JSON for a number of years now, with various levels of fidelity dependent on purpose).

With regard to the concatenation issue, I think it worth bearing in mind that simple concatenation as adopted by the CCDC (understandably)  will perhaps have to be abandoned at some time in the future in any case, simply because one should not mix CIF1 and CIF2 in the same file (I have very recently had to write a 'catCIF' tool, which currently converts CIF1 to CIF2 if any of the individual CIFs are CIF2).

Fortunately, CIF-JSON supports both CIF1 and 2 from the outset (i.e. syntax differences not really relevant), and round-tripping is *not* supported by CIF-JSON, so this is not really an issue for CIF-JSON.

Cheers

Simon

S. P. Westrip


From: Robert Hanson <hansonr@stolaf.edu>
To: Forum for CIF software developers <cif-developers@iucr.org>
Sent: Monday, 22 May 2017, 11:07
Subject: Re: CIF-JSON draft 2017-05-15



On Mon, May 22, 2017 at 3:29 AM, Matthew Towler <towler@ccdc.cam.ac.uk> wrote:
As the CCDC’s treatment of concatenation appears to be of repeated interest for this thread I felt I should comment.  Yes, this is exactly what the CCDC does.  In practice only a small number of structures usually appear in one file, and names tend to vary, so the odds of a name collision are really quite lowand I am unaware we have had significant feedback that this is causing any problem for users.

Actually, this is not true. When the files from supplemental material are combined, each has "data_1" in it. At least for this example: https://www.ccdc.cam.ac.uk/structures/search?pid=ccdc:1514731-1514735&issn=1463-9076&year=2017&pages=2900-2907&volume=19&id=doi:10.1039/c6cp07552e&sid=RSC

Maybe this  is just a failure in the publication process at RSC to properly compose the CIF files. For in each one we see something like this:

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1mv6f3
_database_code_depnum_ccdc_archive 'CCDC 1514735'

instead of

data_1514735
_audit_block_doi                 10.5517/ccdc.csd.cc1mv6f3
_database_code_depnum_ccdc_archive 'CCDC 1514735'

Anyway, I suggest thatCIF-JSON needs to have an alternative mechanism to concatenate files, as I have indicated.


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