diff --git a/cif_pow.dic b/cif_pow.dic index 723ed50..54a542a 100644 --- a/cif_pow.dic +++ b/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.