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Re: Please advise regarding a design of CIF dictionaries for materialproperties
- To: Nick.Spadaccini@uwa.edu.au,"Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Please advise regarding a design of CIF dictionaries for materialproperties
- From: Saulius Grazulis <grazulis@ibt.lt>
- Date: Sun, 02 Oct 2011 16:38:22 +0300
- In-Reply-To: <CAAE5B5E.15F19%nick@csse.uwa.edu.au>
- Organization: IBT
- References: <CAAE5B5E.15F19%nick@csse.uwa.edu.au>
Dear Nick, On 10/02/2011 01:18 PM, Nick Spadaccini wrote: >> x) tags of the same property are split into several loops in data >> CIFs? > > I believe your definition of your property is not what you would > call a category. You CANNOT split tags of the same category across > loops. I believe I have found a DDL1 counter-example to the last statement. In the cif_core.dic, both _atom_site_fract_... and _atom_site_aniso_U_... data items have category 'atom_site', but they are usually listed in separate loops, in nearly all CIFs I have seen so far. > The reason is a loop has to have a key defined. In the REFLN > category the key is h k l (or [h, k, l] in STAR/DDLm. If you want to > split the REFLN category across 2 loops, you can have h k l in one, > then what do you have in the other loop as the key? The cif_core.dic solves this by declaring _atom_site_label and _atom_site_aniso_label, and by setting _list_link_parent of _atom_site_aniso_label (foreign key?) to '_atom_site_label' (primary key?). The same method could be used in your proposed 'h k l' example, by declaring _refln_index_xyz_h (foreign keys) as having link parent _refln_index_h an so forth. Regards, Saulius -- 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
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