From 3a6e53291ca7de5b88d947103106093472ac3d98 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 23:07:18 +0800 Subject: [PATCH 1/5] examples PD_PROC_OVERALL --- cif_pow.dic | 46 +++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 45 insertions(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f860..b928bcdc 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -10742,7 +10742,7 @@ save_PD_PROC_OVERALL _definition.id PD_PROC_OVERALL _definition.scope Category _definition.class Set - _definition.update 2025-04-18 + _definition.update 2025-06-19 _description.text ; This section contains overall information about the diffraction @@ -10754,6 +10754,48 @@ save_PD_PROC_OVERALL _name.object_id PD_PROC_OVERALL _category_key.name '_pd_proc_overall.diffractogram_id' + loop_ + _description_example.case + _description_example.detail +; + _pd_diffractogram.id PATTERN_42 + + _pd_proc.2theta_range_min 5.00 + _pd_proc.2theta_range_max 95.00 + _pd_proc.2theta_range_inc 0.02 + _pd_proc.number_of_points 4501 + + loop_ + _pd_data.point_id + _pd_proc.intensity_total + _pd_proc.intensity_total_su + 1 1234 23 + 2 1256 24 + #... +; +; + The processed 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. +; +; + _pd_proc_overall.diffractogram_id PATTERN_43 + _pd_proc.info_datetime 2042-12-13T02:37:23Z + _pd_proc.info_data_reduction + ; + Background removed by spline fitting. Kɑ~2~ removed using + the built-in function. Pattern smoothed by Fourier methods. + Used EVA 15. + ; + _pd_proc.info_excluded_regions '30-31° due to quartz impurity.' +; +; + The information here applies to the diffractogram with the id + 'PATTERN_43'. The data were processed at 2:37 h GMT on the 13th of + December 2042. The data were modified as described. The data between + 30 and 31° 2θ should be ignored, due to an impurity. +; + save_ save_pd_proc.2theta_range_inc @@ -12830,4 +12872,6 @@ 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 PD_PROC_OVERALL ; From 76f7b985746f31219db132f87052db07edda7bdc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 23 Jun 2025 17:22:25 +0800 Subject: [PATCH 2/5] updated example --- cif_pow.dic | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index b928bcdc..e50abcf5 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -10779,21 +10779,38 @@ save_PD_PROC_OVERALL 95.00° 2θ. In total, there are 4501 data points. ; ; - _pd_proc_overall.diffractogram_id PATTERN_43 + _pd_diffractogram.id PATTERN_43 _pd_proc.info_datetime 2042-12-13T02:37:23Z _pd_proc.info_data_reduction ; Background removed by spline fitting. Kɑ~2~ removed using the built-in function. Pattern smoothed by Fourier methods. - Used EVA 15. + Used AnalysisSoftware v15. ; _pd_proc.info_excluded_regions '30-31° due to quartz impurity.' + + loop_ + _pd_data.point_id + _pd_meas.2theta_scan + _pd_meas.counts_total + _pd_proc.intensity_net + _pd_proc.ls_weight + 1 10.02 1234 36.4 400 + 2 10.04 1354 35.1 403 + # ... + 999 29.98 2345 69.2 350 + 1000 30.00 2369 69.9 0 + # ... ; ; The information here applies to the diffractogram with the id 'PATTERN_43'. The data were processed at 2:37 h GMT on the 13th of December 2042. The data were modified as described. The data between 30 and 31° 2θ should be ignored, due to an impurity. + AnalysisSoftware v15 was used to carry out the processing. + + The as-measured data are given along with the processed intensities. + The excluded region is also given using _pd_proc.ls_weight. ; save_ From 93a15b519d147b1659f99850fd93827b15ec43e3 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 23 Jun 2025 17:26:21 +0800 Subject: [PATCH 3/5] whitespace --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 9c63d407..e509933e 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -13085,7 +13085,7 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - _pd_diffractogram.id, PD_PHASE_MASS, PD_PROC_LS, PD_PROC_OVERALL, + _pd_diffractogram.id, PD_PHASE_MASS, PD_PROC_LS, PD_PROC_OVERALL, PD_QPA_CALIB_FACTOR, PD_SPEC. PD_CALIB_WAVELENGTH removed. _diffrn_radiation_wavelength.phase_id From 7f8b111d772cadab2f80c7eaa7cc5e6c83dc6ea2 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:55:28 +0800 Subject: [PATCH 4/5] grammar --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 1d2be07f..ac2ec541 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -11462,7 +11462,7 @@ save_PD_PROC_OVERALL #... ; ; - The processed diffractogram is in equally spaced 2θ points, starting + The processed 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. ; From 2a373addb32afaf23983823dee9ef963cf3c4e93 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 9 Jul 2025 11:06:35 +0800 Subject: [PATCH 5/5] layout --- cif_pow.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3ca28ad3..891cec48 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14243,9 +14243,9 @@ save_ Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, PD_DIFFRACTOGRAM, PD_INSTR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, - PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_PROC_OVERALL, PD_QPA_CALIB_FACTOR, - PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR, PD_QPA_INTERNAL_STD, - PD_SPEC. + PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_PROC_OVERALL, + PD_QPA_CALIB_FACTOR, PD_QPA_CALIB_FACTOR, PD_QPA_INTENSITY_FACTOR, + PD_QPA_INTERNAL_STD, PD_SPEC. Add _pd_peak.overall_id.