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Addition of Electron Diffraction related data names to Core

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
  • Subject: Addition of Electron Diffraction related data names to Core
  • From: James H via coreDMG <coredmg@mailman.iucr.org>
  • Date: Fri, 21 Feb 2025 12:20:32 +1100
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  • Cc: James H <jamesrhester@gmail.com>
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Dear Core DMG,

The nanoED working group has developed a set of data names to support description of ED experiments. Rather than put them into a separate dictionary, they are proposing to include them in the core, as most of the data names would be useful outside of ED, e.g. _expt_crystal.mosaicity. Given that this is a relatively large addition, it would be good if this group could look over the proposed new data names and provide any feedback.
I think two weeks should be sufficient time to comment; after that changes will still be possible until the next formal release of the core dictionary by raising an issue or providing a new pull request.

The new definitions are:

           _computing.sample_tracking
           _diffrn_detector.distance_sample
           _diffrn.precession_semi_angle (and *_su)
           _diffrn_detector.ed_calibration_constant
           _diffrn_measurement.method_precession
           _diffrn_measurement.rotation_mode
           _diffrn_measurement.sample_tracking
           _diffrn_measurement.sample_tracking_method
           _diffrn_radiation.illumination_mode
           _diffrn_source.convergence_angle
           _diffrn_source.ed_diffracting_area_selection
           _exptl_crystal.mosaic_block_size (and *_su)
           _exptl_crystal.mosaic_method
           _exptl_crystal.mosaicity (and *_su)
           _refine_diff.potential_max, *_min, *_rms (all with *_su)
           _refine.diffraction_theory and _refine.diffraction_theory_details
           _refine_ls.abs_structure_z-score
           _refine_ls.sample_shape_details
           _refine_ls.sample_shape_expression
           _refine_ls.sample_thickness (and *_su)

The exact additions to the core are viewable using the following link: https://github.com/COMCIFS/cif_core/pull/514/files , where you can view the definitions associated with the above data names.

Please provide feedback either in answer to this email or as a direct comment on the suggested changes (see tab 'Conversation' at the above link).

thanks,
James. 
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