From b2c924695cb5a3aee757c5ea1c71912cab423b35 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 22:37:50 +0800 Subject: [PATCH 1/2] example PD_PEAK_OVERALL --- cif_pow.dic | 24 +++++++++++++++++++++++- 1 file changed, 23 insertions(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f86..d68514f 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8752,7 +8752,7 @@ 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 @@ -8762,6 +8762,26 @@ save_PD_PEAK_OVERALL _name.object_id PD_PEAK_OVERALL _category_key.name '_pd_peak_overall.id' + loop_ + _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. + ; +; +; + _pd_peak_overall.id peaks + _pd_peak.special_details + ; + Peak positions fixed by second-derivative analysis. + Widths allowed to refine freely. Pearson-VII peakshape. + ; +; + save_ save_pd_peak.special_details @@ -12830,4 +12850,6 @@ save_ Updated descriptions of data items linked to _pd_data.point_id to clarify that identical values refer to the same data point in each disparate loop; they cannot be assigned values independently. + + Added examples to PD_PEAK_OVERALL ; From a7b3e6195169b8a4a6b91df436b3e8dd6a689168 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 23 Jun 2025 21:37:23 +0800 Subject: [PATCH 2/2] update peak_overall example --- cif_pow.dic | 56 +++++++++++++++++++++++++++++++++++++++-------------- 1 file changed, 42 insertions(+), 14 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index d68514f..1df8e3a 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2025-06-19 + _dictionary.date 2025-06-23 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 @@ -8604,6 +8604,25 @@ 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' @@ -8761,25 +8780,32 @@ save_PD_PEAK_OVERALL _name.category_id PD_GROUP _name.object_id PD_PEAK_OVERALL _category_key.name '_pd_peak_overall.id' - - loop_ - _description_example.case + _description_example.case ; - _pd_peak_overall.id PEAK_GROUP_1 - _pd_peak.special_details - ; + _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 ; - _pd_peak_overall.id peaks - _pd_peak.special_details - ; - Peak positions fixed by second-derivative analysis. - Widths allowed to refine freely. Pearson-VII peakshape. - ; + 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_ @@ -12852,4 +12878,6 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_PEAK_OVERALL + + Add _pd_peak.overall_id ;