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example PD_PEAK_OVERALL and _pd_peak.overall_id #207

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Merged
rowlesmr merged 3 commits into from
Jun 24, 2025
Merged

example PD_PEAK_OVERALL and _pd_peak.overall_id #207

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b2c9246
example PD_PEAK_OVERALL
rowlesmr Jun 19, 2025
a7b3e61
update peak_overall example
rowlesmr Jun 23, 2025
79ecba2
Merge branch 'master' into example-PD_PEAK_OVERALL
rowlesmr Jun 24, 2025
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50 changes: 49 additions & 1 deletion cif_pow.dic
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Original file line number Diff line number Diff line change
Expand Up @@ -8799,6 +8799,25 @@ save_pd_peak.intensity_su

save_

save_pd_peak.overall_id

_definition.id '_pd_peak.overall_id'
_definition.update 2025-06-23
_description.text
;
A code linking to general information about peak description and
determination for the peaks.
;
_name.category_id pd_peak
_name.object_id overall_id
_name.linked_item_id '_pd_peak_overall.id'
_type.purpose Link
_type.source Assigned
_type.container Single
_type.contents Code

save_

save_pd_peak.pk_height

_definition.id '_pd_peak.pk_height'
Expand Down Expand Up @@ -8947,7 +8966,7 @@ save_PD_PEAK_OVERALL
_definition.id PD_PEAK_OVERALL
_definition.scope Category
_definition.class Set
_definition.update 2023-06-10
_definition.update 2025-06-19
_description.text
;
This category describes general aspects of the peak extraction
Expand All @@ -8956,6 +8975,33 @@ save_PD_PEAK_OVERALL
_name.category_id PD_GROUP
_name.object_id PD_PEAK_OVERALL
_category_key.name '_pd_peak_overall.id'
_description_example.case
;
_pd_peak_overall.id PEAK_GROUP_1
_pd_peak.special_details
;
Peak positions allowed to refine freely. Peak widths
constrained to follow UVW relationship. Peak shape
constrained to be Lorentzian.
;
loop_
_pd_peak.id
_pd_peak.2theta_centroid
_pd_peak.width_2theta
_pd_peak.intensity
_pd_peak.intensity_su
_pd_peak.overall_id
A 12.35 0.26 1023 7 PEAK_GROUP_1
B 24.74 0.56 2318 15 PEAK_GROUP_1
C 37.79 0.61 506 2 PEAK_GROUP_1
;
_description_example.detail
;
The position, width, and intensity of three peaks are given.
The details of how these values were determined are given by
_pd_peak.special_details. These details are linked to the
individual peaks by the _pd_pea_overall.id "PEAK_GROUP_1".
;

save_

Expand Down Expand Up @@ -13215,6 +13261,8 @@ save_
_pd_diffractogram.id, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, PD_PREP,
PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_SPEC.

Add _pd_peak.overall_id

Created _pd_calc.intensity_bkg and updated description of
_pd_proc.intensity_bkg_calc.

Expand Down