Discussion List Archives

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

Purely calculated structural data in CIF

  • To: coredmg@iucr.org
  • Subject: Purely calculated structural data in CIF
  • From: Mike Hoyland via coreDMG <coredmg@iucr.org>
  • Date: Thu, 24 Feb 2022 17:03:10 +0000
  • Cc: Mike Hoyland <mh@iucr.org>

Dear All,

We are currently working on improving the checkCIF handling of powder diffraction CIFs, and have coincidentally fallen across an issue with handling purely calculated structural data, e.g. by DFT calculation. So far we have relied on finding the use of "DFT" within various datanames, e.g.

_computing_structure_solution
_diffrn_measurement_device_type

There is no guarantee of course that it would be present in this form.

Therefore, I would like to ask if anyone has any thoughts about how we would be able to simply identify or mark a particular structural datablock as containing calculated rather than experimental data.

With thanks for any thoughts or suggestions,

Mike Hoyland
Systems Developer
IUCr, Chester 
_______________________________________________
coreDMG mailing list
coreDMG@iucr.org
http://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg

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