From e3ffee7ab80fdd88754d38bf1334b3b8601ede82 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 22:31:20 +0800 Subject: [PATCH 1/5] examples PD_MEAS_OVERALL --- cif_pow.dic | 91 +++++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 88 insertions(+), 3 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index bb6cc43c..28de3617 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8064,7 +8064,7 @@ save_PD_MEAS_OVERALL _definition.id PD_MEAS_OVERALL _definition.scope Category _definition.class Set - _definition.update 2025-04-18 + _definition.update 2025-06-19 _description.text ; This section contains information about the conditions used for @@ -8078,6 +8078,91 @@ save_PD_MEAS_OVERALL _name.object_id PD_MEAS_OVERALL _category_key.name '_pd_meas_overall.diffractogram_id' + loop_ + _description_example.case + _description_example.detail +; + _pd_diffractogram.id PATTERN_37 + + _pd_meas.2theta_range_min 5.00 + _pd_meas.2theta_range_max 95.00 + _pd_meas.2theta_range_inc 0.02 + _pd_meas.number_of_points 4501 + _pd_meas.scan_method cont + + _pd_meas.datetime_initiated 2023-02-27T22:45:00+08:00 + + _pd_meas.rocking_angle 180 + _pd_meas.rocking_axis phi + _pd_instr.geometry Bragg-Brentano + + loop_ + _pd_data.point_id + _pd_meas.counts_total + 1 1234 + 2 1256 + #... +; +; + The measured diffractogram is in equally spaced 2θ points, starting + at 5.00° 2θ, going up in steps of 0.02°, with the last data point at + 95.00° 2θ. In total, there are 4501 data points. The data were + collected in a continuous scan, such that the detector did not stop + moving, and the intensities were binned according to the goniometer + angle during the collection time per step. Data collection was started + on the 27^th^ of February, 2023 at 2245 h in a timezone +8 h from UTC. + The specimen was rotated 180° during the collection of the data for + each measurement point +; +; + _pd_meas.rocking_angle 2.5 + _pd_meas.rocking_axis omega + _pd_meas.scan_method step + + _pd_instr.geometry Bragg-Brentano + + _pd_meas_overall.diffractogram_id PATTERN_96 + + loop_ + _pd_data.point_id + _pd_data.diffractogram_id + _pd_meas.2theta_scan + _pd_meas.counts_total + 1 PATTERN_96 5.02 1234 + 2 PATTERN_96 5.04 1256 + #... +; +; + The information here applies to the diffractogram with the id + 'PATTERN_96'. For each measurement point, the specimen rotated ±2.5° + from its standard position about the omega axis. +; +; + _pd_diffractogram.id EDD_123 + + _pd_meas.2theta_fixed 5 + _pd_meas.angle_chi 45 + _pd_meas.units_of_intensity + 'Proportional to current (Ampere) from Si(Li) detector.' + _pd_meas.scan_method disp + + loop_ + _pd_data.point_id + _pd_proc.energy_detection + _pd_meas.intensity_total + _pd_meas.intensity_total_su + 1 50300 1234 23 + 2 50400 1256 24 + #... +; +; + The information here applies to the diffractogram with the id + 'EDD_123'. The detector was fixed at 5° 2θ and tilted at + 45° χ. The data were collected in energy-dispersive mode, where + the intensity recorded was proportional to the current measured in + the Si(Li) detector. +; + save_ save_pd_meas.2theta_fixed @@ -13300,8 +13385,8 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - PD_DIFFRACTOGRAM, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, PD_PREP, - PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_SPEC. + PD_DIFFRACTOGRAM, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, + PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_SPEC. Add _pd_peak.overall_id From 974459a361791a74d14812bd1d5c62280472fcaf Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 23 Jun 2025 16:10:32 +0800 Subject: [PATCH 2/5] _audit.schema Custom --- cif_pow.dic | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/cif_pow.dic b/cif_pow.dic index 28de3617..2e004281 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8115,6 +8115,7 @@ save_PD_MEAS_OVERALL each measurement point ; ; + _audit.schema Custom _pd_meas.rocking_angle 2.5 _pd_meas.rocking_axis omega _pd_meas.scan_method step @@ -8136,6 +8137,9 @@ save_PD_MEAS_OVERALL The information here applies to the diffractogram with the id 'PATTERN_96'. For each measurement point, the specimen rotated ±2.5° from its standard position about the omega axis. + + As we're looping a data name linked to a Set category, the + _audit.schema item is set to "Custom". ; ; _pd_diffractogram.id EDD_123 From a862cf1a7ecc61bf9d2f5262ace36b2499f70f3a Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 24 Jun 2025 16:35:53 +0800 Subject: [PATCH 3/5] _pd_diffractogram.id instead --- cif_pow.dic | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 2e004281..89a80727 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8115,31 +8115,26 @@ save_PD_MEAS_OVERALL each measurement point ; ; - _audit.schema Custom _pd_meas.rocking_angle 2.5 _pd_meas.rocking_axis omega _pd_meas.scan_method step _pd_instr.geometry Bragg-Brentano - _pd_meas_overall.diffractogram_id PATTERN_96 + _pd_diffractogram.id PATTERN_96 loop_ _pd_data.point_id - _pd_data.diffractogram_id _pd_meas.2theta_scan _pd_meas.counts_total - 1 PATTERN_96 5.02 1234 - 2 PATTERN_96 5.04 1256 + 1 5.02 1234 + 2 5.04 1256 #... ; ; The information here applies to the diffractogram with the id 'PATTERN_96'. For each measurement point, the specimen rotated ±2.5° from its standard position about the omega axis. - - As we're looping a data name linked to a Set category, the - _audit.schema item is set to "Custom". ; ; _pd_diffractogram.id EDD_123 From 4d40f0be397400e07f16d7dc504066afbb306be4 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 26 Jun 2025 16:17:16 +0800 Subject: [PATCH 4/5] punctuation Co-authored-by: Antanas Vaitkus --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 89a80727..ec7aa3c2 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8112,7 +8112,7 @@ save_PD_MEAS_OVERALL angle during the collection time per step. Data collection was started on the 27^th^ of February, 2023 at 2245 h in a timezone +8 h from UTC. The specimen was rotated 180° during the collection of the data for - each measurement point + each measurement point. ; ; _pd_meas.rocking_angle 2.5 From b7fe750ffe9d36b5104f4186688711f8ac26acbf Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 26 Jun 2025 16:17:23 +0800 Subject: [PATCH 5/5] case Co-authored-by: Antanas Vaitkus --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index ec7aa3c2..ea230834 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -8142,7 +8142,7 @@ save_PD_MEAS_OVERALL _pd_meas.2theta_fixed 5 _pd_meas.angle_chi 45 _pd_meas.units_of_intensity - 'Proportional to current (Ampere) from Si(Li) detector.' + 'Proportional to current (ampere) from Si(Li) detector.' _pd_meas.scan_method disp loop_