Discussion List Archives

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: Variants

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
                  [email protected]
=====================================================

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
> � � � � � � � � [email protected]
> =====================================================
> 
> 
>

Reply to: [list | sender only]