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Re: Specifying values 'less than something' in CIFs?
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Specifying values 'less than something' in CIFs?
- From: Saulius Grazulis <grazulis@ibt.lt>
- Date: Sun, 29 Apr 2012 15:25:44 +0300
- In-Reply-To: <4F9D2CAB.7060908@bernstein-plus-sons.com>
- Organization: IBT
- References: <4F9CF725.9030608@ibt.lt> <4F9CF8CA.3050003@ibt.lt><4F9D2CAB.7060908@bernstein-plus-sons.com>
Dear Herbert, many thanks for the answer! On 04/29/2012 02:57 PM, Herbert J. Bernstein wrote: > 0.001 is a number. <0.001 is a statement about a range > of numbers. In CIF at the moment, there is already > a notation for some ranges of numbers, 0.0005(5), for > example, meaning 0.0005+/-0.0005, which may or may not > be intended to convey the same information as <0.001. > mmCIF deals with this complexity by explicitly making > _esd tags. > > The issue needs to be dealt with in database searches. > Should a search for .0004 be satisfied by data given > as 0.0005(5)? Most people would agree. Should a > search for .0004 be satisfied by data given as <0.001? > Many people would be less certain. Perhaps it is time to > revisit these conventions and settle on some extensions to the > notation to make life easier for users in preserving essential > metadata compactly while preserving the searchability of data > that includes that metadata. I agree with both of you comments. So, if I understand you correctly, specifying _refine_ls_shift/su_mean <0.001 in a DDL1 CIF should be correctly done as _refine_ls_shift/su_mean_lt 0.001 This is easy to do, and easy to fix automatically. Regards, Salius -- Dr. Saulius Gražulis 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 comcifs@iucr.org http://mailman.iucr.org/mailman/listinfo/comcifs
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