From e09ef982fa17ce3f7bdc31c71c62d87c0cf64223 Mon Sep 17 00:00:00 2001 From: vaitkus Date: Fri, 19 Jan 2024 17:52:32 +0200 Subject: [PATCH 1/3] Correct definitions *_transform_pp_abc items. Content type, container and several other attributes of the _parent_space_group.child_transform_pp_abc and _parent_space_group.transform_pp_abc items did not match the human-readable description. --- cif_mag.dic | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 8ce5dee..32fc5f4 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -10,7 +10,7 @@ data_MAGNETIC_CIF _dictionary.title MAGNETIC_CIF _dictionary.class Instance _dictionary.version 0.9.9 - _dictionary.date 2023-07-17 + _dictionary.date 2024-01-19 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/magnetic_dic/main/cif_mag.dic _dictionary.ddl_conformance 3.11.09 @@ -2505,7 +2505,7 @@ save_ save_parent_space_group.child_transform_pp_abc _definition.id '_parent_space_group.child_transform_Pp_abc' - _definition.update 2023-01-17 + _definition.update 2024-01-19 _description.text ; This item specifies the transformation (P,p) of the basis vectors @@ -2525,11 +2525,10 @@ save_parent_space_group.child_transform_pp_abc ; _name.category_id parent_space_group _name.object_id child_transform_Pp_abc - _type.purpose Number + _type.purpose Describe _type.source Assigned - _type.container Matrix - _type.dimension '[4,4]' - _type.contents Real + _type.container Single + _type.contents Text save_ @@ -2593,7 +2592,7 @@ save_ save_parent_space_group.transform_pp_abc _definition.id '_parent_space_group.transform_Pp_abc' - _definition.update 2016-06-09 + _definition.update 2024-01-19 _description.text ; Analogous tags: Notation and usage is analogous to @@ -2603,11 +2602,10 @@ save_parent_space_group.transform_pp_abc ; _name.category_id parent_space_group _name.object_id transform_Pp_abc - _type.purpose Number + _type.purpose Describe _type.source Assigned - _type.container Matrix - _type.dimension '[4,4]' - _type.contents Real + _type.container Single + _type.contents Text save_ @@ -4351,10 +4349,13 @@ save_ _atom_site_moment .cartesion* items, corrected and improved *_symmform descriptions. Created the atom_site_rotation category. (B Campbell) ; - 0.9.9 2023-07-17 + 0.9.9 2024-01-19 ; Changed several instances of "Jones-Faithful notation" to "Jones faithful notation". Changed the object id of the _parent_space_group.name_H-M_alt data item. + + Corrected definitions of _parent_space_group.child_transform_pp_abc and + _parent_space_group.transform_pp_abc. ; From e682266977095714c6c72711293387d5fbdf57dc Mon Sep 17 00:00:00 2001 From: vaitkus Date: Fri, 19 Jan 2024 18:02:09 +0200 Subject: [PATCH 2/3] Change the purpose of all *_pp_abc items to 'Encode'. These data item are machine-parseable. --- cif_mag.dic | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 32fc5f4..a1a0f00 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -2525,7 +2525,7 @@ save_parent_space_group.child_transform_pp_abc ; _name.category_id parent_space_group _name.object_id child_transform_Pp_abc - _type.purpose Describe + _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text @@ -2602,7 +2602,7 @@ save_parent_space_group.transform_pp_abc ; _name.category_id parent_space_group _name.object_id transform_Pp_abc - _type.purpose Describe + _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text @@ -3309,7 +3309,7 @@ save_ save_space_group_magn.transform_bns_pp_abc _definition.id '_space_group_magn.transform_BNS_Pp_abc' - _definition.update 2023-01-17 + _definition.update 2024-01-19 _description.text ; This item specifies the transformation (P,p) of the basis @@ -3331,7 +3331,7 @@ save_space_group_magn.transform_bns_pp_abc ; _name.category_id space_group_magn _name.object_id transform_BNS_Pp_abc - _type.purpose Describe + _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text @@ -3375,7 +3375,7 @@ save_ save_space_group_magn.transform_og_pp_abc _definition.id '_space_group_magn.transform_OG_Pp_abc' - _definition.update 2023-01-17 + _definition.update 2024-01-19 _description.text ; This item specifies the transformation (P,p) of the basis @@ -3397,7 +3397,7 @@ save_space_group_magn.transform_og_pp_abc ; _name.category_id space_group_magn _name.object_id transform_OG_Pp_abc - _type.purpose Describe + _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text @@ -3479,7 +3479,7 @@ save_space_group_magn_ssg_transforms.pp_superspace _definition.id '_space_group_magn_ssg_transforms.Pp_superspace' - _definition.update 2016-06-09 + _definition.update 2024-01-19 _description.text ; This item specifies the transformation (P,p) of the superspace @@ -3704,7 +3704,7 @@ save_space_group_magn_transforms.pp_abc ; _name.category_id space_group_magn_transforms _name.object_id Pp_abc - _type.purpose Describe + _type.purpose Encode _type.source Assigned _type.container Single _type.contents Text @@ -4357,5 +4357,6 @@ save_ Changed the object id of the _parent_space_group.name_H-M_alt data item. Corrected definitions of _parent_space_group.child_transform_pp_abc and - _parent_space_group.transform_pp_abc. + _parent_space_group.transform_pp_abc. Change the purpose of all *_pp_abc + items to 'Encode'. ; From a74e765f3e602ec20ea68ead398d2915d282fc5f Mon Sep 17 00:00:00 2001 From: vaitkus Date: Fri, 19 Jan 2024 18:06:13 +0200 Subject: [PATCH 3/3] Update changelog message. --- cif_mag.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_mag.dic b/cif_mag.dic index a1a0f00..6dd0265 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -4357,6 +4357,6 @@ save_ Changed the object id of the _parent_space_group.name_H-M_alt data item. Corrected definitions of _parent_space_group.child_transform_pp_abc and - _parent_space_group.transform_pp_abc. Change the purpose of all *_pp_abc + _parent_space_group.transform_pp_abc. Changed the purpose of all *_pp_abc items to 'Encode'. ;