From c14ecde61d3a515ee60a55fd59514d9dfa6a2d93 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 26 Jun 2025 18:27:32 +0800 Subject: [PATCH 01/10] add key to DIFFRN_DETECTOR --- multi_block_core.dic | 40 ++++++++++++++++++++++++++++++++++++++-- 1 file changed, 38 insertions(+), 2 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index e65b8e2..47a0fa5 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -10,7 +10,7 @@ data_MULTIBLOCK_DIC _dictionary.title MULTIBLOCK_DIC _dictionary.class Instance _dictionary.version 1.1.0 - _dictionary.date 2025-06-18 + _dictionary.date 2025-06-26 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/MultiBlock_Dictionary/main/multi_block_core.dic _dictionary.ddl_conformance 4.2.0 @@ -280,6 +280,40 @@ save_diffrn.id save_ +save_DIFFRN_DETECTOR + + _definition.id DIFFRN_DETECTOR + _definition.scope Category + _definition.class Set + _definition.update 2025-06-26 + _description.text +; + The category of data items which specify the detectors used + in the measurement of diffraction intensities. +; + _name.category_id DIFFRN + _name.object_id DIFFRN_DETECTOR + _category_key.name '_diffrn_detector.id' + +save_ + +save_diffrn_detector.id + + _definition.id '_diffrn_detector.id' + _definition.update 2025-06-26 + _description.text +; + Unique identifier for a detector description. +; + _name.category_id diffrn_detector + _name.object_id id + _type.purpose Key + _type.source Assigned + _type.container Single + _type.contents Word + +save_ + save_DIFFRN_RADIATION _definition.id DIFFRN_RADIATION @@ -1336,7 +1370,7 @@ save_ ; All multi-block items from core 3.2.0 added. ; - 1.1.0 2025-06-18 + 1.1.0 2025-06-26 ; # Update date above and add audit comments below. Remove this comment when ready for release. @@ -1362,5 +1396,7 @@ save_ Added GEOM_* and MODEL_SITE categories with _model.id child key data names. Add DIFFRN_SOURCE category with _diffrn_source.radiation_id key data name. + + Add DIFFRN_DETECTOR category with _diffrn_detector.id key data name. ; From 1700f9bf6495b4431e8c4f786cbf4bbace5d7b1c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 26 Jun 2025 21:27:59 +0800 Subject: [PATCH 02/10] correct id type contents make it be the same as the imgCIF definition --- multi_block_core.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index 47a0fa5..a983816 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -310,7 +310,7 @@ save_diffrn_detector.id _type.purpose Key _type.source Assigned _type.container Single - _type.contents Word + _type.contents Text save_ From ff89d4996a833afd3fb555e9e4b1060c345b2e0f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 30 Jun 2025 18:41:10 +0800 Subject: [PATCH 03/10] add _diffrn_detector.diffrn_id --- multi_block_core.dic | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/multi_block_core.dic b/multi_block_core.dic index a983816..674b04d 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -297,6 +297,27 @@ save_DIFFRN_DETECTOR save_ +save_diffrn_detector.diffrn_id + + _definition.id 'diffrn_detector.diffrn_id' + _definition.update 2025-06-30 + _description.text +; + Code identifying the _diffrn.id to which this detector + relates. + + Exists to maintain compatibility with current imgCIF definitions. +; + _name.category_id diffrn_detector + _name.object_id diffrn_id + _name.linked_item_id '_diffrn.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word + +save_ + save_diffrn_detector.id _definition.id '_diffrn_detector.id' From 0b509d39a826274bfc2e67c4e81470bebead7d9b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 30 Jun 2025 18:42:08 +0800 Subject: [PATCH 04/10] add _diffrn_radiation.diffrn_id --- multi_block_core.dic | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/multi_block_core.dic b/multi_block_core.dic index 674b04d..f297c67 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -354,6 +354,27 @@ save_DIFFRN_RADIATION save_ +save_diffrn_radiation.diffrn_id + + _definition.id 'diffrn_radiation.diffrn_id' + _definition.update 2025-06-30 + _description.text +; + Code identifying the _diffrn.id to which this radiation description + relates. + + Exists to maintain compatibility with current imgCIF definitions. +; + _name.category_id diffrn_radiation + _name.object_id diffrn_id + _name.linked_item_id '_diffrn.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word + +save_ + save_diffrn_radiation.id _definition.id '_diffrn_radiation.id' From ecb801074937bd988cfc6550e5b292fa22a93b91 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Mon, 30 Jun 2025 19:01:43 +0800 Subject: [PATCH 05/10] updates dates and add change list. --- multi_block_core.dic | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index f297c67..b7cacc2 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -10,7 +10,7 @@ data_MULTIBLOCK_DIC _dictionary.title MULTIBLOCK_DIC _dictionary.class Instance _dictionary.version 1.1.0 - _dictionary.date 2025-06-26 + _dictionary.date 2025-06-30 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/MultiBlock_Dictionary/main/multi_block_core.dic _dictionary.ddl_conformance 4.2.0 @@ -1412,7 +1412,7 @@ save_ ; All multi-block items from core 3.2.0 added. ; - 1.1.0 2025-06-26 + 1.1.0 2025-06-30 ; # Update date above and add audit comments below. Remove this comment when ready for release. @@ -1440,5 +1440,11 @@ save_ Add DIFFRN_SOURCE category with _diffrn_source.radiation_id key data name. Add DIFFRN_DETECTOR category with _diffrn_detector.id key data name. + Also include _diffrn_detector.diffrn_id to maintain compatibility with + imgCIF. + + Add DIFFRN_RADIATION category with _diffrn_radiation.id key data name. + Also include _diffrn_radiation.diffrn_id to maintain compatibility with + imgCIF. ; From 2be905fd7595022f4070cdab26b03d6933479d6f Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 1 Jul 2025 19:41:13 +0800 Subject: [PATCH 06/10] add key '_diffrn_detector.diffrn_id' --- multi_block_core.dic | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index b7cacc2..c4665df 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -285,7 +285,7 @@ save_DIFFRN_DETECTOR _definition.id DIFFRN_DETECTOR _definition.scope Category _definition.class Set - _definition.update 2025-06-26 + _definition.update 2025-06-30 _description.text ; The category of data items which specify the detectors used @@ -293,7 +293,11 @@ save_DIFFRN_DETECTOR ; _name.category_id DIFFRN _name.object_id DIFFRN_DETECTOR - _category_key.name '_diffrn_detector.id' + + loop_ + _category_key.name + '_diffrn_detector.diffrn_id' + '_diffrn_detector.id' save_ From e741138768d59fc62f67dd7037395f9c72891595 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 1 Jul 2025 19:42:17 +0800 Subject: [PATCH 07/10] add key '_diffrn_radiation.diffrn_id' --- multi_block_core.dic | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index c4665df..6ccef28 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -344,7 +344,7 @@ save_DIFFRN_RADIATION _definition.id DIFFRN_RADIATION _definition.scope Category _definition.class Set - _definition.update 2024-11-12 + _definition.update 2025-07-01 _description.text ; The CATEGORY of data items which specify the wavelength of the @@ -354,7 +354,11 @@ save_DIFFRN_RADIATION ; _name.category_id DIFFRACTION _name.object_id DIFFRN_RADIATION - _category_key.name '_diffrn_radiation.id' + + loop_ + _category_key.name + '_diffrn_radiation.diffrn_id' + '_diffrn_radiation.id' save_ From f9c7d2a4a21c8c5f1a899e95b36b66db0b67cb46 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Tue, 1 Jul 2025 19:44:11 +0800 Subject: [PATCH 08/10] update update dates --- multi_block_core.dic | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index 6ccef28..3d6c0f0 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -10,7 +10,7 @@ data_MULTIBLOCK_DIC _dictionary.title MULTIBLOCK_DIC _dictionary.class Instance _dictionary.version 1.1.0 - _dictionary.date 2025-06-30 + _dictionary.date 2025-07-01 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/MultiBlock_Dictionary/main/multi_block_core.dic _dictionary.ddl_conformance 4.2.0 @@ -1420,7 +1420,7 @@ save_ ; All multi-block items from core 3.2.0 added. ; - 1.1.0 2025-06-30 + 1.1.0 2025-07-01 ; # Update date above and add audit comments below. Remove this comment when ready for release. @@ -1447,12 +1447,12 @@ save_ Add DIFFRN_SOURCE category with _diffrn_source.radiation_id key data name. - Add DIFFRN_DETECTOR category with _diffrn_detector.id key data name. - Also include _diffrn_detector.diffrn_id to maintain compatibility with - imgCIF. + Add DIFFRN_DETECTOR category with _diffrn_detector.id and + _diffrn_detector.diffrn_id key data names. Included + _diffrn_detector.diffrn_id to maintain compatibility with imgCIF. - Add DIFFRN_RADIATION category with _diffrn_radiation.id key data name. - Also include _diffrn_radiation.diffrn_id to maintain compatibility with - imgCIF. + Add DIFFRN_RADIATION category with _diffrn_radiation.id and + _diffrn_radiation.diffrn_id key data names. Included + _diffrn_radiation.diffrn_id to maintain compatibility with imgCIF. ; From 2649c085bc70a160dceffe5f11b6942a2bed417b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 3 Jul 2025 18:40:10 +0800 Subject: [PATCH 09/10] Revert "add key '_diffrn_radiation.diffrn_id'" This reverts commit e741138768d59fc62f67dd7037395f9c72891595. --- multi_block_core.dic | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index 3d6c0f0..7cf8ce4 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -344,7 +344,7 @@ save_DIFFRN_RADIATION _definition.id DIFFRN_RADIATION _definition.scope Category _definition.class Set - _definition.update 2025-07-01 + _definition.update 2024-11-12 _description.text ; The CATEGORY of data items which specify the wavelength of the @@ -354,11 +354,7 @@ save_DIFFRN_RADIATION ; _name.category_id DIFFRACTION _name.object_id DIFFRN_RADIATION - - loop_ - _category_key.name - '_diffrn_radiation.diffrn_id' - '_diffrn_radiation.id' + _category_key.name '_diffrn_radiation.id' save_ From d6cd16131ca6aba47f2ba3d996b5b4a23ac325d6 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 3 Jul 2025 18:42:54 +0800 Subject: [PATCH 10/10] update change description --- multi_block_core.dic | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/multi_block_core.dic b/multi_block_core.dic index 7cf8ce4..bd3946e 100644 --- a/multi_block_core.dic +++ b/multi_block_core.dic @@ -1447,8 +1447,7 @@ save_ _diffrn_detector.diffrn_id key data names. Included _diffrn_detector.diffrn_id to maintain compatibility with imgCIF. - Add DIFFRN_RADIATION category with _diffrn_radiation.id and - _diffrn_radiation.diffrn_id key data names. Included + Add DIFFRN_RADIATION category with _diffrn_radiation.id as key. Included _diffrn_radiation.diffrn_id to maintain compatibility with imgCIF. ;