Variants
Herbert J. Bernstein
yaya at bernstein-plus-sons.com
Thu Nov 26 02:14:10 GMT 2009
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 at 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 at dowling.edu
> =====================================================
>
>
>
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