[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
--
Reply to: [list | sender only]
Re: first post - question about file format
- Subject: Re: first post - question about file format
- From: Robert Hanson <hansonr@xxxxxxxxxx>
- Date: Thu, 1 Dec 2016 21:45:50 -0600
- DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=stolaf.edu; s=stolaf;h=mime-version:in-reply-to:references:from:date:message-id:subject:to;bh=gvZu7FThooCTw1UI7GLjhr5cG13TqYRokXunhIxk378=;b=MP0TpIHnzC8QwiOld1lAPwDxi8ZJBtJNPmA1dkfgW9zRb2v5Kx8kuQQzWajwvLyKzo3svmdmZEhEgn2HVBw4reQUaULIh7kbv44dtdfOt1AxnXvu4isPeMwS18e1PV9UEs6aNme2nGynsMOKFQyCJE4CAPCloGxFW/BhMqpOhq0=
- In-Reply-To: <CAM+dB2dwv9Cf20zkkFmeGdfn2qbCPBhfioxJr8OkT_PpsGrzRA@mail.gmail.com>
- References: <CAF_YUvUmW80jpiP2eyJeGgb7=5G+GEDCVWeCnUFa2WozX1hmmA@mail.gmail.com><CAM+dB2dwv9Cf20zkkFmeGdfn2qbCPBhfioxJr8OkT_PpsGrzRA@mail.gmail.com>
OK, James. I will pass that on to the group in Bilbao (or perhaps that has been done already by this post) recommending that they use the #\#Cif_2.0 tag.
On Thu, Dec 1, 2016 at 6:26 PM, James Hester <jamesrhester@gmail.com> wrote:
James.Hi Bob,The magCIF dictionary does define a few datanames that use CIF2 vector syntax (datavalues enclosed by square brackets), and the square bracket at the start of a dataname is indeed not allowed in CIF1 format. The first characters of the file that you are reading in should state that it is CIF2.0 syntax ("#\#CIF_2.0") if it uses this square bracket syntax. The exclusion of square bracket at the start of a CIF1 data value is briefly discussed on p26 of VolG, section 2.2.7.1.4 paragraph 11. (link http://it.iucr.org/Ga/ch2o2v0001/sec2o2o7/ )There is some CIF2 information at cif2.iucr.org, and the recent CIF2 paper is pretty comprehensive (https://doi.org/10.1107/S1600576715021871 ). Note that the paper following the CIF2 paper describes a robust C library that reads both CIF1 and CIF2 syntaxes, which is perhaps not so useful for Java but might be useful to others reading this list.I'm keen to hear any feedback on what resources for CIF2 are needed, so feel free to comment here or privately.all the best,On 2 December 2016 at 10:32, Robert Hanson <hansonr@stolaf.edu> wrote:______________________________When upgrading Jmol to handle the new magCIF format, I spotted something I was not expecting - a syntax that broke Jmol's CIF reader:To all accounts, this looks to me like CIF 2.0 format.
loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [-0.75 0.75 -0.75]
I'm pretty sure I saw in the CIF 1.0 specs that "[" at the beginning of an unquoted string is reserved -- I suppose just for this -- but I can't seem to find where this would be in the specs.Can someone explain?Bob Hanson
--Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900_________________
cif-developers mailing list
cif-developers@iucr.org
http://mailman.iucr.org/cgi-bin/mailman/listinfo/cif-develop ers
--
_______________________________________________
cif-developers mailing list
cif-developers@iucr.org
http://mailman.iucr.org/cgi-bin/mailman/listinfo/cif- developers
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
_______________________________________________ cif-developers mailing list cif-developers@iucr.org http://mailman.iucr.org/cgi-bin/mailman/listinfo/cif-developers
Reply to: [list | sender only]
- References:
- first post - question about file format (Robert Hanson)
- Re: first post - question about file format (James Hester)
- Prev by Date: Re: first post - question about file format
- Next by Date: CIF 2.0 and Jmol
- Prev by thread: Re: first post - question about file format
- Next by thread: Core CIF dictionary 2.4.5 released
- Index(es):