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Change key: pd_qpa_external_std#295

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rowlesmr wants to merge 24 commits into
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rowlesmr:change-keys---qpa-external-std
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Change key: pd_qpa_external_std#295
rowlesmr wants to merge 24 commits into
COMCIFS:masterfrom
rowlesmr:change-keys---qpa-external-std

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@rowlesmr rowlesmr commented Jul 5, 2026

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pd_qpa_external_std - originally keyed on .diffractogram_id. This was only used to get to the associated .instr_id value, so I decided to cut out the middleman and key it directly on .instr_id. This has the side-effect of requiring a new _pd_instr.id if a recalibration is required, but this was always implicitly there. .diffractogram_id demoted to linked, non-key data name. .instr_id added as category key. Updated the example to link the mass absorption coefficient of the specimen to the diffractogram though a pd_char, pd_prep, pd_spec chain.

rowlesmr added 24 commits June 24, 2026 20:39
Removed _pd_calib_xcoord.xcoord_overall_id (kept as linked non-key)
Added _pd_calib_xcoord.detector_id -> otherwise don't know which detector is being calibrated
It was a circuitous lookup. Use instr_id associated with the unknown diffractogram to look up the (non-key) instr_id of the diffractogram in the qpa_ext_std table to get the k_factor.

K factors are associated with instruments. If anything changes in the instrument, particularly anything to do with flux, a new id is required, and so a new K_factor can be gotten.
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rowlesmr commented Jul 6, 2026

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This was done against the old cif_pow.dic file and is very hard to unravel.

See #316

@rowlesmr rowlesmr closed this Jul 6, 2026
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