Discussion List Archives

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

_diffrn_radiation_wavelength.type, xray_symbol

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
  • Subject: _diffrn_radiation_wavelength.type, xray_symbol
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Wed, 11 Mar 2020 11:45:10 +1100
  • DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=20161025;h=mime-version:reply-to:from:date:message-id:subject:to;bh=mdF1vxDh0+YDUfdLs7T290N1C2A5rvOotOfw53exi/A=;b=Jt513zs6P+S/X9yzYltIvZSGcBPhCJPmLkyIZk24qnrEpD0qgnJzTH7DEvigiSwZb4yN6AZk0cRcbW/zJDT9C48K94lFpQ0TzPAMulh680zqA2MfLRnnKkpL62PyfzhfTj6FRZVeGdKgrRAh+yUEXFteXnJmGGpt7Njh4oyMxVEwe3h67PmBWl+pTtN1C3h0+XUmWZNLy3SghQ/I6RbvOLM8G0ze5ggSJxyr7sZMrouAbHVZtQQQrUgA+0AFtQtJ91PeKOBNl+9d9rMXvrXG005C841HNagrxj2drBsAmrNd4ovtX2UrXS+bdrMGTs6RmWTg8Untbbn9tKA3tXjaNQ==
Dear CoreDMG,

As per the issue raised at https://github.com/COMCIFS/cif_core/issues/168 , there are around 800 CIF files in the Crystallographic Open Database (COD) that incorrectly loop _diffrn_radiation_type in the _diffrn_radiation_wavelength loop, although the DDL1 (and DDLm) dictionaries state that these data names belong to separate categories. The reason for doing this is understandable - for example, if you want to identify that there is contamination by Kbeta, then you might use two distinct labels for _diffrn_radiation_type (K\alpha and K\beta) and logically these would be attached to the particular wavelengths. I interpret this as suggesting we need to improve this part of the dictionary.

Unfortunately we cannot just move _diffrn_radiation.type into the _diffrn_radiation_wavelength category, where it probably should have been from the start, because there are 230 COD CIF files where the authors have done the right thing (insight from other databases welcome of course) and making previously correct CIF files incorrect is Not What We Do.

Therefore I suggest we:
(1) add new datanames _diffrn_radiation_wavelength.type and _diffrn_radiation_wavelength.xray_symbol to the diffrn_radiation_wavelength category, with identical definitions to their current _diffrn_radiation definitions
(2) deprecate _diffrn_radiation.xray_symbol and _diffrn_radiation.type


T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
coreDMG mailing list

[Send comment to list secretary]
[Reply to list (subscribers only)]