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Re: Variants
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Variants
- From: "Herbert J. Bernstein" <yaya@bernstein-plus-sons.com>
- Date: Wed, 25 Nov 2009 21:14:10 -0500 (EST)
- In-Reply-To: <279aad2a0911251559q519f0460p4bbf7dd550268712@mail.gmail.com>
- References: <279aad2a0911251559q519f0460p4bbf7dd550268712@mail.gmail.com>
You removed David's original message from mine. Please add that to the thread as well. ===================================================== Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 yaya@dowling.edu ===================================================== On Thu, 26 Nov 2009, James Hester wrote: > I'm reposting Herbert's message in a new thread to aid organisation. > Herbert wrote: > > ---- > Dear Colleagues, > > While you are revisiting this item, I would suggest you consider the more > complete (and, I believe, more elegant and general) solution of defining > "variants", that we have introduced into the imgCIF dictionary to handled > quantities that may be determined in different ways. > > Instead of adding > > _diffrn_radiation_wavelength_determination > > you would add > > _diffrn_radiation_wavelength_variant > > and a new variant category > > _variant_variant > _variant_role > _variant_timestamp > _variant_variant_of > _variant_details > > which would allow you with complete generality to manage any number > a refined or redefined quantities, such as wavelengths. This would > then allow you to us the same variant identifier, for, say cell > dimensions, which could be expected to change in a coupled manner > with the changes in wavelength. > > If you are interested in this more complete approach, I can provide > you with the full item definitions, but the short form is: > > _variant_variant > > The value of _variant_variant must uniquely identify > each variant for the given diffraction experiment and/or > entry > > _variant_role > > The value of _variant_role specifies a role > for this variant. Possible roles are null, "preferred", > "raw data", and "unsuccessful trial". > > _variant_timestamp > > The date and time identifying a variant. This is not > necessarily the precise time of the measurement or > calculation of the individual related data items, but a > timestamp that > reflects the order in which the variants were defined. > > _variant_variant_of > > The value of _variant.variant_of gives the variant > from which this variant was derived. If this value is not > given, the variant is assumed to be derived from the default > null variant. > > _variant_details > > A description of special aspects of the variant > > > An example of how this might be used is: > > loop_ > _diffrn_radiation_wavelength_id > _diffrn_radiation_wavelength > _diffrn_radiation_wavelength_determinaton > 1 1.23456 fundamental > 2 1.25 estimated > > > > would become > > loop_ > _diffrn_radiation_wavelength_variant > _diffrn_radiation_wavelength > final 1.23456 > pelim 1.25 > loop_ > _variant_variant > _variant_role > _variant_timestamp > _variant_variant_of > _variant_details > final preferred 2007-08-04T01:17:28 prelim refined > prelim . 2007-08-03T23:20:00 . . > > loop_ > _cell_variant > _cell_length_a > _cell_length_b > _cell_length_c > _cell_angle_alpha > _cell_angle_beta > _cell_angle_gamma > final 22.5 22.5 22.5 90. 90. 90. > prelim 22.3 22.3 22.3 90. 90. 90. > > > Regards, > Herbert > > ===================================================== > Herbert J. Bernstein, Professor of Computer Science > Dowling College, Kramer Science Center, KSC 121 > Idle Hour Blvd, Oakdale, NY, 11769 > > +1-631-244-3035 > yaya@dowling.edu > ===================================================== > > >
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