From 83aae1af654c62551369bb9dc4d22cecace654b5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 8 Jul 2026 17:23:49 +0800 Subject: [PATCH 1/5] remove trailing whitespace --- templ_attr.cif | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/templ_attr.cif b/templ_attr.cif index 8c29dca..a38e8fe 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -171,7 +171,7 @@ save_ save_q_coeff_element - _description.text + _description.text ; Element of the matrix _atom_site_Fourier_wave_vector.q_coeff. Notation of the elements is identical to the one used in magCIF. @@ -188,7 +188,7 @@ save_ save_q_coeff_seq_id - _description.text + _description.text ; Element of the matrix _atom_site_Fourier_wave_vector.q_coeff_seq_id. Must match those given in _cell_wave_vector.seq_id. @@ -206,7 +206,7 @@ save_ save_site_ssg_symmetry _definition.update 2024-12-12 - _description.text + _description.text ; The symmetry code of each atom site as the symmetry operation number 'n' and the higher-dimensional translation 'm1...mp'. @@ -232,9 +232,9 @@ save_site_ssg_symmetry loop_ _description_example.case _description_example.detail - . 'no symmetry or translation to site' - '4' '4th symmetry operation applied' - '7_6455' '7th symmetry position; +a on x, -b on y' + . 'no symmetry or translation to site' + '4' '4th symmetry operation applied' + '7_6455' '7th symmetry position; +a on x, -b on y' save_ @@ -869,7 +869,7 @@ save_transf_matrix_id _description.text ; A numeric code identifying the transformation matrix that defines - the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. + the arbitrary axes a1, a2 and a3 in terms of the crystallographic axes. This code must match _atom_sites_axes.matrix_seq_id. ; _name.linked_item_id '_atom_sites_axes.matrix_seq_id' From 8d6c96216a48c8ebedcd72719754b19371ad92eb Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 8 Jul 2026 17:24:56 +0800 Subject: [PATCH 2/5] add structure id saveframe --- templ_attr.cif | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/templ_attr.cif b/templ_attr.cif index a38e8fe..5a5849b 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -71,6 +71,25 @@ save_atom_site_id save_ +save_structure_id + + _definition.update 2026-07-08 + _description.text +; + The structure to which this data name relates. + + If the data block defines a single value for _structure.id, or + _structure.id is missing and the data block contains a single + structure, this data name may be omitted. +; + _name.linked_item_id '_structure.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Word + save_ + + save_rho_coeff _definition.update 2024-03-28 From 4ab3af3af28dcc041b831920f797f655ac9b6eb3 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 9 Jul 2026 17:14:33 +0800 Subject: [PATCH 3/5] rename to _structure_id_key To indicate that it is only to be used in data names used as category keys --- templ_attr.cif | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/templ_attr.cif b/templ_attr.cif index 5a5849b..acf870f 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -71,13 +71,13 @@ save_atom_site_id save_ -save_structure_id +save_structure_id_key _definition.update 2026-07-08 _description.text ; The structure to which this data name relates. - + If the data block defines a single value for _structure.id, or _structure.id is missing and the data block contains a single structure, this data name may be omitted. From f38b337c65fefde117ca374e277e47d73c0d2c8c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Thu, 9 Jul 2026 17:19:26 +0800 Subject: [PATCH 4/5] add saveframe structure_id_key_no_linked --- templ_attr.cif | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/templ_attr.cif b/templ_attr.cif index acf870f..ec1a599 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -90,6 +90,24 @@ save_structure_id_key save_ +save_structure_id_key_no_linked + + _definition.update 2026-07-08 + _description.text +; + The structure to which this data name relates. + + If the data block defines a single value for _structure.id, or + _structure.id is missing and the data block contains a single + structure, this data name may be omitted. +; + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Word + save_ + + save_rho_coeff _definition.update 2024-03-28 From 8ad176e9c9f4a22c7c527926bf410db199ab94f1 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Fri, 10 Jul 2026 11:22:33 +0800 Subject: [PATCH 5/5] Update description for related structure category --- templ_attr.cif | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/templ_attr.cif b/templ_attr.cif index ec1a599..ca4804e 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -76,7 +76,7 @@ save_structure_id_key _definition.update 2026-07-08 _description.text ; - The structure to which this data name relates. + The structure to which this category relates. If the data block defines a single value for _structure.id, or _structure.id is missing and the data block contains a single @@ -95,7 +95,7 @@ save_structure_id_key_no_linked _definition.update 2026-07-08 _description.text ; - The structure to which this data name relates. + The structure to which this category relates. If the data block defines a single value for _structure.id, or _structure.id is missing and the data block contains a single