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alter key pd_qpa_external_std#316

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rowlesmr merged 5 commits into
COMCIFS:masterfrom
rowlesmr:alter-key-pd-qpa-external-std---take-2
Jul 9, 2026
Merged

alter key pd_qpa_external_std#316
rowlesmr merged 5 commits into
COMCIFS:masterfrom
rowlesmr:alter-key-pd-qpa-external-std---take-2

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@rowlesmr rowlesmr commented Jul 6, 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.

Comment thread cif_pd.dic Outdated
Now references an unshown diffraction pattern
@rowlesmr rowlesmr merged commit a6138b3 into COMCIFS:master Jul 9, 2026
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@rowlesmr rowlesmr deleted the alter-key-pd-qpa-external-std---take-2 branch July 9, 2026 02:52
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