jamesrhester at gmail.com
Wed Nov 25 23:59:19 GMT 2009
I'm reposting Herbert's message in a new thread to aid organisation.
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
you would add
and a new variant category
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:
The value of _variant_variant must uniquely identify
each variant for the given diffraction experiment and/or
The value of _variant_role specifies a role
for this variant. Possible roles are null, "preferred",
"raw data", and "unsuccessful trial".
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
reflects the order in which the variants were defined.
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
A description of special aspects of the variant
An example of how this might be used is:
> 1 1.23456 fundamental
> 2 1.25 estimated
final preferred 2007-08-04T01:17:28 prelim refined
prelim . 2007-08-03T23:20:00 . .
final 22.5 22.5 22.5 90. 90. 90.
prelim 22.3 22.3 22.3 90. 90. 90.
Herbert J. Bernstein, Professor of Computer Science
Dowling College, Kramer Science Center, KSC 121
Idle Hour Blvd, Oakdale, NY, 11769
yaya at dowling.edu
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