Merge pull request #207 from rowlesmr/example-PD_PEAK_OVERALL

Author: rowlesmr

cif_pow.dic

@@ -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'
@@ -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
@@ -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_
 
@@ -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.