From 483c5355ff0108241c67f600445eb9e0286fd509 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 22:20:53 +0800 Subject: [PATCH 1/5] examples PD_INSTR --- cif_pow.dic | 113 ++++++++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 110 insertions(+), 3 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index bb6cc43c..63b74e21 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6319,7 +6319,7 @@ save_PD_INSTR _definition.id PD_INSTR _definition.scope Category _definition.class Set - _definition.update 2023-01-12 + _definition.update 2025-06-19 _description.text ; This section contains information relevant to the instrument @@ -6361,6 +6361,113 @@ save_PD_INSTR _name.object_id PD_INSTR _category_key.name '_pd_instr.id' + loop_ + _description_example.case + _description_example.detail +; + _diffrn_radiation_wavelength.type 'Cu K\a~1~' + _diffrn_radiation_wavelength.value 1.540596 + + _pd_instr.id b4131be5 + _pd_instr.geometry + ; + Bragg-Brentano, pre-specimen double-bounce monochromator. + Dual strip detectors covering ~20° each. Scanned to cover all angles. + ; + _pd_instr.2theta_monochr_pre 45.31 + _pd_instr.monochr_pre_spec 'Ge 220' + _pd_instr.divg_eq_mono_spec 0.2 + _pd_instr.cons_illum_flag no + _pd_instr.detector_circle_radius 320 + _pd_instr.dist_mono_spec 402 + _pd_instr.dist_src_mono 39 + _pd_instr.beam_size_ax 10.5 + _pd_instr.slit_ax_mono_spec 10.0 + _pd_instr.slit_eq_mono_spec 0.5 + _pd_instr.soller_ax_mono_spec 2.5 + _pd_instr.source_size_ax 12 + _pd_instr.source_size_eq 0.4 + _pd_instr.location 'Physics, Anytown University.' +; +; + This instrument is identified by the id b4131be5. The instrument is + described as a Bragg-Brentano diffractometer with a pre-specimen, + double-bounce Ge 220 monochromator. It has two detectors; these are not + described here, see PD_INSTR_DETECTOR. The monochromator is set at + 45.31° 2θ. The equatorial divergence between the monochromator and + specimen is fixed at 0.2°; this instrument is not run in constant + illumination length mode. + + The distance from the virtual source to the specimen for all + measurement points is 320 mm, whereas the distance from the + monochromator to the specimen is 402 mm. The monochromator is + situated 39 mm from the source. The width of the beam on the specimen, + in the axial direction, is 10.5 mm, and the width of the beam is + defined at the monochromator by a 10 mm mask. There is a 0.5 mm + equatorial slit between the monochromator and specimen, which can be + assumed to be on the detector circle, and acts as the virtual source. + + There are 2.5° axial Soller slits between the monochromator and the + specimen. The size of the source in the X-ray tube is 12 x 0.4 mm. + + The instrument is located in the Department of Physics in Anytown + University. + + The radiation used in the instrument is defined by data names from the + DIFFRN_RADIATION_WAVELENGTH category. In this case, it is pure Cu K\a~1~ + radiation with a wavelength of 1.540596 Å. +; +; + _diffrn_radiation.id "Cobalt tube" + loop_ + _diffrn_radiation_wavelength.id + _diffrn_radiation_wavelength.value + _diffrn_radiation_wavelength.wt + _diffrn_radiation_wavelength.type + _diffrn_radiation_wavelength.details + 1 1.7889847 0.378 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + 2 1.7892524 0.144 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + 3 1.7896946 0.127 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + 4 1.7888515 0.088 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + 5 1.7927905 0.197 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + 6 1.7930637 0.095 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + 7 1.7934738 0.050 'Co K\a' 'G. Hölzer et al. Phys. Rev. A 56, 4554' + + _pd_instr.id 58b6d83b + _pd_instr.geometry Bragg-Brentano + _pd_instr.cons_illum_len 12.0 + _pd_instr.detector_circle_radius 117.5 + _pd_instr.dist_src_spec 117.5 + _pd_instr.beam_size_ax 9.8 + _pd_instr.slit_ax_src_spec 9.5 + _pd_instr.soller_ax_src_spec 5.0 + _pd_instr.source_size_ax 8.5 + _pd_instr.source_size_eq 0.4 + _pd_instr.location + 'ACME Measurements, 123 Main St. Maintown.' +; +; + This instrument is identified by the id 58b6d83b. The instrument is + described as a Bragg-Brentano diffractometer. The instrument is run + with a constant illumination length of 12 mm. + + The distance from the source to the specimen for all measurement points + is 117.5 mm, which is identical the distance from the source to the + specimen, as the X-ray tube is mounted on the detector circle. The width + of the beam on the specimen, in the axial direction, is 9.8 mm, and the + width of the beam is defined at the source by a 9.5 mm mask. + + There are 5.0° axial Soller slits between the source and the specimen. + The size of the source in the X-ray tube is 8.5 x 0.4 mm. + + The instrument is located at ACME Measurements in Maintown. + + The radiation used in the instrument is defined by data names from the + DIFFRN_RADIATION_WAVELENGTH category. In this case, it is Co K\a + radiation as described by the constituent seven wavelengths, as + described by G. Hölzer et al. Phys. Rev. A 56, 4554. +; + save_ save_pd_instr.2theta_monochr_pre @@ -13300,8 +13407,8 @@ 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_INSTR, 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 77e5fc4daace6d958ac951dec922abddca320fa6 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 23 Jun 2025 20:34:16 +0800 Subject: [PATCH 2/5] add _diffrn_radiation.id to example --- cif_pow.dic | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 63b74e21..4e943411 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6365,8 +6365,13 @@ save_PD_INSTR _description_example.case _description_example.detail ; - _diffrn_radiation_wavelength.type 'Cu K\a~1~' - _diffrn_radiation_wavelength.value 1.540596 + _diffrn_radiation.id Hires_tube + + loop_ + _diffrn_radiation_wavelength.id + _diffrn_radiation_wavelength.type + _diffrn_radiation_wavelength.value + 1 'Cu K\a~1~' 1.540596 _pd_instr.id b4131be5 _pd_instr.geometry From 7ce952df4ed351da7f37f4d81b79adc29f58a50d Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:38:25 +0800 Subject: [PATCH 3/5] layout --- cif_pow.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 858f93a4..d10c4693 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -13771,8 +13771,8 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - PD_DIFFRACTOGRAM, PD_INSTR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, - PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, + PD_DIFFRACTOGRAM, PD_INSTR, PD_MEAS_OVERALL, PD_PEAK, _pd_phase.id, + PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_QPA_INTERNAL_STD, PD_SPEC. Add _pd_peak.overall_id. From 05c58a3728c58e536877faa1f55117e4305ce410 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:46:38 +0800 Subject: [PATCH 4/5] word 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 d10c4693..158681e8 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6580,7 +6580,7 @@ save_PD_INSTR with a constant illumination length of 12 mm. The distance from the source to the specimen for all measurement points - is 117.5 mm, which is identical the distance from the source to the + is 117.5 mm, which is identical to the distance from the source to the specimen, as the X-ray tube is mounted on the detector circle. The width of the beam on the specimen, in the axial direction, is 9.8 mm, and the width of the beam is defined at the source by a 9.5 mm mask. From e4b7b7ea9beb230b59b3b34f1fe1a77dd59a3127 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 21:01:12 +0800 Subject: [PATCH 5/5] no spaces 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 158681e8..1d73eb54 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6546,7 +6546,7 @@ save_PD_INSTR radiation with a wavelength of 1.540596 Å. ; ; - _diffrn_radiation.id "Cobalt tube" + _diffrn_radiation.id Cobalt_tube loop_ _diffrn_radiation_wavelength.id _diffrn_radiation_wavelength.value