From 05b78de16f7e9a53beaa8e29bea4a5437a859448 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 22:25:40 +0800 Subject: [PATCH 1/7] examples PD_INSTR_DETECTOR --- cif_pow.dic | 70 ++++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 69 insertions(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 3399f860..d30afda9 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -7099,7 +7099,7 @@ save_PD_INSTR_DETECTOR _definition.id PD_INSTR_DETECTOR _definition.scope Category _definition.class Loop - _definition.update 2023-01-06 + _definition.update 2025-06-19 _description.text ; This section contains information relevant to the detector @@ -7119,6 +7119,72 @@ save_PD_INSTR_DETECTOR _name.category_id PD_GROUP _name.object_id PD_INSTR_DETECTOR _category_key.name '_pd_instr_detector.id' +; + _pd_instr.id b4131be5 + + loop_ + _pd_instr_detector.id + _pd_instr.dist_spec_detc + _pd_instr.slit_ax_spec_detc + _pd_instr.slit_eq_spec_detc + fd343493 320 8.5 0.075 + 47540661 320 8.5 0.075 +; +; + These detectors are paired with the instrument identified by the + id b4131be5. + + There are two detectors, fd343493 and 47540661. Both detectors are + positioned 320 mm from the specimen, and are defined by two slits, + 8.5 mm in the axial direction, and 0.075 mm in the equatorial direction. + As the instrument description says that this instrument has 'Dual strip + detectors', it can be assumed that the detector window is 8.5 mm wide, + and each strip, or pixel, in the dector is 75 μm high. +; +; + _pd_instr.id 58b6d83b + + _pd_instr.2theta_monochr_post 31.0 + _pd_instr.dist_anal_detc 47 + _pd_instr.dist_spec_anal 135 + _pd_instr.monochr_post_spec 'Graphite mosaic monochromator' + _pd_instr.slit_ax_spec_anal 9.5 + _pd_instr.slit_eq_spec_anal 0.5 + _pd_instr.soller_eq_spec_anal 2.5 +; +; + This detector is paired with the instrument identified by the + id 58b6d83b. + + The post-specimen, graphite, mosaic monochromator is set at 31.0° 2θ. + The monochromator is situated 47 mm from the detector. The distance from + the specimen to the monochromator is 135 mm. The width of the beam is + defined at the monochromator by a 9.5 mm mask. There is a 0.5 mm + equatorial slit between the specimen and monochromator, which can be + assumed to be on the detector circle, and acts as the virtual detector. + There are 2.5° axial Soller slits between the specimen and the + monochromator. +; +; + _pd_instr.id 58b6d83b + + _pd_instr.dist_spec_detc 117.5 + _pd_instr.monochr_post_spec 'Fe filter' + _pd_instr.slit_ax_spec_detc 12 + _pd_instr.slit_eq_spec_detc 0.075 + _pd_instr.soller_ax_spec_detc 2.5 +; +; + This detector is paired with the instrument identified by the + id 58b6d83b. + + The distance from the specimen to the detector is 117.5 mm. The X-ray + beam is "monochromatised" by a metal Fe filter. The detector is defined + by a 12 mm axial and 0.075 mm equatorial slit. The small size of the + equatorial slit might lead the reader to assume a strip detector was + used. This should be documented using _pd_instr.special_details. There + are 2.5° axial Soller slits between the specimen and the detector. +; save_ @@ -12830,4 +12896,6 @@ 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_INSTR_DETECTOR ; From 86124d6547f16eb0565036dee63b516bf93fb272 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 19 Jun 2025 23:29:51 +0800 Subject: [PATCH 2/7] fix unexpected data value --- cif_pow.dic | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/cif_pow.dic b/cif_pow.dic index d30afda9..17ae05ed 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -7119,6 +7119,10 @@ save_PD_INSTR_DETECTOR _name.category_id PD_GROUP _name.object_id PD_INSTR_DETECTOR _category_key.name '_pd_instr_detector.id' + + loop_ + _description_example.case + _description_example.detail ; _pd_instr.id b4131be5 From c954c1625cd50ff62bfb9266606d137143e9b4ec Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 20 Jun 2025 19:17:03 +0800 Subject: [PATCH 3/7] add _pd_instr_detector.instr_id --- cif_pow.dic | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 17ae05ed..c6d4e24d 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 2025-06-20 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 @@ -7810,6 +7810,24 @@ save_pd_instr_detector.id save_ +save_pd_instr_detector.instr_id + + _definition.id '_pd_instr_detector.instr_id' + _definition.update 2025-06-20 + _description.text +; + The instrument (see _pd_instr.id) to which the detector belongs. +; + _name.category_id pd_instr_detector + _name.object_id instr_id + _name.linked_item_id '_pd_instr.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Text + +save_ + save_PD_MEAS_INFO_AUTHOR _definition.id PD_MEAS_INFO_AUTHOR @@ -12733,7 +12751,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2025-06-19 + 2.5.0 2025-06-20 ; ## Retain above version number and increment date until final ## release @@ -12902,4 +12920,6 @@ save_ disparate loop; they cannot be assigned values independently. Added examples PD_INSTR_DETECTOR + + Added _pd_instr_detector.instr_id ; From 966cd2ee3c52e803f1972f1cc7edd310b0aa952b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 8 Jul 2025 20:50:55 +0800 Subject: [PATCH 4/7] rejigged examples --- cif_pow.dic | 21 ++++++++++----------- 1 file changed, 10 insertions(+), 11 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 56d1a240..9b88c627 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -7422,15 +7422,14 @@ save_PD_INSTR_DETECTOR _description_example.case _description_example.detail ; - _pd_instr.id b4131be5 - loop_ _pd_instr_detector.id _pd_instr.dist_spec_detc _pd_instr.slit_ax_spec_detc _pd_instr.slit_eq_spec_detc - fd343493 320 8.5 0.075 - 47540661 320 8.5 0.075 + _pd_instr_detector.instr_id + fd343493 320 8.5 0.075 b4131be5 + 47540661 320 8.5 0.075 b4131be5 ; ; These detectors are paired with the instrument identified by the @@ -7441,11 +7440,11 @@ save_PD_INSTR_DETECTOR 8.5 mm in the axial direction, and 0.075 mm in the equatorial direction. As the instrument description says that this instrument has 'Dual strip detectors', it can be assumed that the detector window is 8.5 mm wide, - and each strip, or pixel, in the dector is 75 μm high. + and each strip, or pixel, in the detector is 75 μm high. ; ; - _pd_instr.id 58b6d83b - + _pd_instr_detector.id WhizzBang + _pd_instr_detector.instr_id 58b6d83b _pd_instr.2theta_monochr_post 31.0 _pd_instr.dist_anal_detc 47 _pd_instr.dist_spec_anal 135 @@ -7455,7 +7454,7 @@ save_PD_INSTR_DETECTOR _pd_instr.soller_eq_spec_anal 2.5 ; ; - This detector is paired with the instrument identified by the + The 'WhizzBang' detector is paired with the instrument identified by the id 58b6d83b. The post-specimen, graphite, mosaic monochromator is set at 31.0° 2θ. @@ -7468,8 +7467,8 @@ save_PD_INSTR_DETECTOR monochromator. ; ; - _pd_instr.id 58b6d83b - + _pd_instr_detector.instr_id 58b6d83b + _pd_instr_detector.id A _pd_instr.dist_spec_detc 117.5 _pd_instr.monochr_post_spec 'Fe filter' _pd_instr.slit_ax_spec_detc 12 @@ -7477,7 +7476,7 @@ save_PD_INSTR_DETECTOR _pd_instr.soller_ax_spec_detc 2.5 ; ; - This detector is paired with the instrument identified by the + The 'A' detector is paired with the instrument identified by the id 58b6d83b. The distance from the specimen to the detector is 117.5 mm. The X-ray From 884c94bae6f29ecc84c628d9b8225b2adbc4d29d Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 9 Jul 2025 11:04:16 +0800 Subject: [PATCH 5/7] alter example phrasing --- cif_pow.dic | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 9fcd0af1..79ec2a2c 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -7909,9 +7909,9 @@ save_PD_INSTR_DETECTOR There are two detectors, fd343493 and 47540661. Both detectors are positioned 320 mm from the specimen, and are defined by two slits, 8.5 mm in the axial direction, and 0.075 mm in the equatorial direction. - As the instrument description says that this instrument has 'Dual strip - detectors', it can be assumed that the detector window is 8.5 mm wide, - and each strip, or pixel, in the detector is 75 μm high. + As the detector window is 8.5 mm wide, with 75 μm wide pixels, this is + represented by _pd_instr.slit_eq_spec_detc as 0.075 and + _pd_instr.slit_ax_spec_detc as 8.5 ; ; _pd_instr_detector.id WhizzBang From 1a1ae3d3fb612843a706dac668dce9b44d8337c7 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 9 Jul 2025 11:48:32 +0800 Subject: [PATCH 6/7] remove example assumption --- cif_pow.dic | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 7b94a112..70045a69 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -7961,6 +7961,11 @@ save_PD_INSTR_DETECTOR _pd_instr.slit_ax_spec_anal 9.5 _pd_instr.slit_eq_spec_anal 0.5 _pd_instr.soller_eq_spec_anal 2.5 + _pd_instr.special_details + ; + The equatorial slit between the specimen and monochromator + lies on the detector circle. + ; ; ; The 'WhizzBang' detector is paired with the instrument identified by the @@ -7970,10 +7975,9 @@ save_PD_INSTR_DETECTOR The monochromator is situated 47 mm from the detector. The distance from the specimen to the monochromator is 135 mm. The width of the beam is defined at the monochromator by a 9.5 mm mask. There is a 0.5 mm - equatorial slit between the specimen and monochromator, which can be - assumed to be on the detector circle, and acts as the virtual detector. - There are 2.5° axial Soller slits between the specimen and the - monochromator. + equatorial slit on the detector circle between the specimen and + monochromator, which acts as the virtual detector. There are 2.5° axial + Soller slits between the specimen and the monochromator. ; ; _pd_instr_detector.instr_id 58b6d83b From d826495970cc64fa3d7e54ff1de1479acbe462bc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 9 Jul 2025 13:39:34 +0800 Subject: [PATCH 7/7] layout --- cif_pow.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 009520e9..3ce49ab9 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -7962,10 +7962,10 @@ save_PD_INSTR_DETECTOR _pd_instr.slit_eq_spec_anal 0.5 _pd_instr.soller_eq_spec_anal 2.5 _pd_instr.special_details - ; + ; The equatorial slit between the specimen and monochromator lies on the detector circle. - ; + ; ; ; The 'WhizzBang' detector is paired with the instrument identified by the