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example of PD_DIFFRACTOGRAM added #230

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rowlesmr merged 3 commits into from
Jun 24, 2025
Merged

example of PD_DIFFRACTOGRAM added #230

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fc129ed
example of _pd_diffractogram.id added
rowlesmr Jun 23, 2025
05b70bd
update update list list
rowlesmr Jun 23, 2025
b7a3470
enhance example description
rowlesmr Jun 23, 2025
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46 changes: 44 additions & 2 deletions cif_pow.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -6114,7 +6114,7 @@ save_PD_DIFFRACTOGRAM
_definition.id PD_DIFFRACTOGRAM
_definition.scope Category
_definition.class Set
_definition.update 2022-10-11
_definition.update 2025-06-23
_description.text
;
This category includes data names relating to a diffractogram
Expand All @@ -6123,6 +6123,48 @@ save_PD_DIFFRACTOGRAM
_name.category_id PD_GROUP
_name.object_id PD_DIFFRACTOGRAM
_category_key.name '_pd_diffractogram.id'
_description_example.case
;
_diffrn.id 'high temperature iron ore'
_diffrn.ambient_temperature 1273
_diffrn.ambient_pressure 101.3

_pd_instr.id "Lab machine 1"
_pd_instr.geometry Bragg-Brentano
_pd_instr.detector_circle_radius 117.5

_pd_spec.id ABC123_03
_pd_spec.prep_id ABC123_main
_pd_spec.description 'Iron ore from FeOre Inc. ID number ABC123'
_pd_spec.mount_mode reflection

_pd_diffractogram.id 5d30dab0-3840-48e6-9dbd-3ea09c67217f
_pd_diffractogram.diffrn_id "high temperature iron ore"
_pd_diffractogram.instr_id "Lab machine 1"
_pd_diffractogram.spec_id ABC123_03

loop_
_pd_meas.2theta_scan
_pd_proc.intensity_total
_pd_proc.ls_weight
_pd_calc.intensity_total
_pd_proc.intensity_bkg_calc
5.01 43.364 0.0402 25.994961 25.994961
5.04 38.007 0.0505 26.200290 26.200290
5.07 38.318 0.0465 26.404083 26.404083
5.10 41.877 0.0452 26.606346 26.606346
#...
;
_description_example.detail
;
A set of diffraction conditions, instrument settings, and specimen
information, are detailed with their respective id values.
A diffractogram is defined with a UUID, and then linked to those
diffraction conditions, instrument settings, and specimen information
through the relevant _pd_diffractogram.* data names. This says that
the diffractogram was collected under those conditions, with that
instrument, and that specimen.
;

save_

Expand Down Expand Up @@ -13101,7 +13143,7 @@ save_
disparate loop; they cannot be assigned values independently.

Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR,
_pd_diffractogram.id, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, PD_PREP,
PD_DIFFRACTOGRAM, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, PD_PREP,
PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_SPEC.

PD_CALIB_WAVELENGTH removed. _diffrn_radiation_wavelength.phase_id
Expand Down