From 379950e22ca3f7e8a8c3ea20c0abf98f5c2f4297 Mon Sep 17 00:00:00 2001 From: Antanas Vaitkus Date: Mon, 20 May 2024 05:28:04 +0300 Subject: [PATCH] Update dictionary and head save frame names. (#83) --- cif_mag.dic | 77 ++++++++++++++++++++++++++++------------------------- 1 file changed, 41 insertions(+), 36 deletions(-) diff --git a/cif_mag.dic b/cif_mag.dic index 8828462..0656f29 100644 --- a/cif_mag.dic +++ b/cif_mag.dic @@ -5,9 +5,9 @@ # # ###################################################################### -data_MAGNETIC_CIF +data_CIF_MAG - _dictionary.title MAGNETIC_CIF + _dictionary.title CIF_MAG _dictionary.class Instance _dictionary.version 0.9.9 _dictionary.date 2024-05-17 @@ -21,19 +21,20 @@ data_MAGNETIC_CIF It defines datanames for describing magnetic structures. ; -save_MAGNETIC +save_CIF_MAG_HEAD - _definition.id MAGNETIC + _definition.id CIF_MAG_HEAD _definition.scope Category _definition.class Head _definition.update 2024-05-17 _description.text ; - This category is the parent of all categories in the dictionary. - Head categories from other dictionaries are reparented to this category. + The CIF_MAG_HEAD category is the top-level category for all categories + in the CIF_MAG dictionary. Head categories from other dictionaries are + reparented to this category. ; - _name.category_id MAGNETIC_CIF - _name.object_id MAGNETIC + _name.category_id CIF_MAG + _name.object_id CIF_MAG_HEAD _import.get [{'dupl':Ignore 'file':cif_ms.dic 'mode':Full 'save':CIF_MS_HEAD}] @@ -45,7 +46,7 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR _definition.id ATOM_SITE_FOURIER_WAVE_VECTOR _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; Data items in the ATOM_SITE_FOURIER_WAVE_VECTOR category record @@ -53,7 +54,7 @@ save_ATOM_SITE_FOURIER_WAVE_VECTOR structural model. This category is fully defined in the modulated structures dictionary. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id ATOM_SITE_FOURIER_WAVE_VECTOR _category_key.name '_atom_site_Fourier_wave_vector.seq_id' @@ -1481,7 +1482,7 @@ save_ATOM_SITE_MOMENT_FOURIER _definition.id ATOM_SITE_MOMENT_FOURIER _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; Data items in the ATOM_SITE_MOMENT_FOURIER category record @@ -1491,7 +1492,7 @@ save_ATOM_SITE_MOMENT_FOURIER child category ATOM_SITE_MOMENT_FOURIER_PARAM, which may be listed separately. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id ATOM_SITE_MOMENT_FOURIER _category_key.name '_atom_site_moment_Fourier.id' @@ -2176,7 +2177,7 @@ save_ATOM_SITE_MOMENT_SPECIAL_FUNC _definition.id ATOM_SITE_MOMENT_SPECIAL_FUNC _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; Data items in the ATOM_SITE_MOMENT_SPECIAL_FUNC category record @@ -2202,7 +2203,7 @@ save_ATOM_SITE_MOMENT_SPECIAL_FUNC Analogous tags: msCIF:_atom_site_displace_special_func.*, msCIF:_atom_site_occ_special_func.* ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id ATOM_SITE_MOMENT_SPECIAL_FUNC _category_key.name '_atom_site_moment_special_func.atom_site_label' @@ -2546,7 +2547,7 @@ save_ATOM_SITES_MOMENT_FOURIER _definition.id ATOM_SITES_MOMENT_FOURIER _definition.scope Category _definition.class Set - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; Data items in the ATOM_SITES_MOMENT_FOURIER category record @@ -2559,7 +2560,7 @@ save_ATOM_SITES_MOMENT_FOURIER msCIF:_atom_sites_rot_Fourier.*, msCIF:_atom_sites_occ_Fourier.*, msCIF:_atom_sites_U_Fourier.*. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id ATOM_SITES_MOMENT_FOURIER save_ @@ -3216,7 +3217,7 @@ save_PARENT_PROPAGATION_VECTOR _definition.id PARENT_PROPAGATION_VECTOR _definition.scope Category _definition.class Loop - _definition.update 2016-06-09 + _definition.update 2024-05-17 _description.text ; This looped category allows for the presentation of the @@ -3225,7 +3226,7 @@ save_PARENT_PROPAGATION_VECTOR magnetic wave vector. See the PARENT_SPACE_GROUP category for more information about parent space groups. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id PARENT_PROPAGATION_VECTOR _category_key.name '_parent_propagation_vector.id' _description_example.case @@ -3282,7 +3283,7 @@ save_PARENT_SPACE_GROUP _definition.id PARENT_SPACE_GROUP _definition.scope Category _definition.class Set - _definition.update 2016-06-09 + _definition.update 2024-05-17 _description.text ; This category provides information about the space group and @@ -3303,7 +3304,7 @@ save_PARENT_SPACE_GROUP Analogous tags: none. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id PARENT_SPACE_GROUP save_ @@ -3420,7 +3421,7 @@ save_SPACE_GROUP_MAGN _definition.id SPACE_GROUP_MAGN _definition.scope Category _definition.class Set - _definition.update 2023-09-13 + _definition.update 2024-05-17 _description.text ; The data items in this category provide identifying and/or @@ -3458,7 +3459,7 @@ save_SPACE_GROUP_MAGN https://www.iucr.org/publ/978-0-9553602-2-0. ISO-MAG tables of H. T. Stokes and B. J. Campbell at https://iso.byu.edu. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_MAGN save_ @@ -4214,7 +4215,7 @@ save_SPACE_GROUP_MAGN_SSG_TRANSFORMS _definition.id SPACE_GROUP_MAGN_SSG_TRANSFORMS _definition.scope Category _definition.class Loop - _definition.update 2016-06-09 + _definition.update 2024-05-17 _description.text ; This loop provides a list of matrix transformations to one or @@ -4227,7 +4228,7 @@ save_SPACE_GROUP_MAGN_SSG_TRANSFORMS Analogous tags: transform loops have not yet been approved in other dictionaries. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_MAGN_SSG_TRANSFORMS _category_key.name '_space_group_magn_ssg_transforms.id' @@ -4372,7 +4373,7 @@ save_SPACE_GROUP_MAGN_TRANSFORMS _definition.id SPACE_GROUP_MAGN_TRANSFORMS _definition.scope Category _definition.class Loop - _definition.update 2016-06-09 + _definition.update 2024-05-17 _description.text ; This category provides a list of matrix transformations to multiple @@ -4381,7 +4382,7 @@ save_SPACE_GROUP_MAGN_TRANSFORMS loop is particularly helpful for a magnetic space group, which often have several reference settings of interest. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_MAGN_TRANSFORMS _category_key.name '_space_group_magn_transforms.id' _description_example.case @@ -4568,7 +4569,7 @@ save_SPACE_GROUP_SYMOP_MAGN_CENTERING _definition.id SPACE_GROUP_SYMOP_MAGN_CENTERING _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; This loop provides a list of centering or anti-centering @@ -4599,7 +4600,7 @@ save_SPACE_GROUP_SYMOP_MAGN_CENTERING practice of referring to a "black and white" lattice of centerings and anti-centerings. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_SYMOP_MAGN_CENTERING _category_key.name '_space_group_symop_magn_centering.id' _description_example.case @@ -4690,7 +4691,7 @@ save_SPACE_GROUP_SYMOP_MAGN_OG_CENTERING _definition.id SPACE_GROUP_SYMOP_MAGN_OG_CENTERING _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; This loop provides a list of centering translations in an @@ -4711,7 +4712,7 @@ save_SPACE_GROUP_SYMOP_MAGN_OG_CENTERING only representative point operations remain in the main SPACE_GROUP_SYMOP_MAGN_OPERATION loop. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_SYMOP_MAGN_OG_CENTERING _category_key.name '_space_group_symop_magn_OG_centering.id' @@ -4797,12 +4798,12 @@ save_SPACE_GROUP_SYMOP_MAGN_OPERATION _definition.id SPACE_GROUP_SYMOP_MAGN_OPERATION _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; A list of magnetic space-group symmetry operations. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_SYMOP_MAGN_OPERATION _category_key.name '_space_group_symop_magn_operation.id' @@ -4916,13 +4917,13 @@ save_SPACE_GROUP_SYMOP_MAGN_SSG_CENTERING _definition.id SPACE_GROUP_SYMOP_MAGN_SSG_CENTERING _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; This loop provides a list of the centering and anti-centering translations of a magnetic superspace group. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_SYMOP_MAGN_SSG_CENTERING _category_key.name '_space_group_symop_magn_ssg_centering.id' @@ -5013,14 +5014,14 @@ save_SPACE_GROUP_SYMOP_MAGN_SSG_OPERATION _definition.id SPACE_GROUP_SYMOP_MAGN_SSG_OPERATION _definition.scope Category _definition.class Loop - _definition.update 2016-05-24 + _definition.update 2024-05-17 _description.text ; A looped list of magnetic superspace-group symmetry operations. Analogous tags: msCIF:_space_group_symop.ssg_*. ; - _name.category_id MAGNETIC + _name.category_id CIF_MAG_HEAD _name.object_id SPACE_GROUP_SYMOP_MAGN_SSG_OPERATION _category_key.name '_space_group_symop_magn_ssg_operation.id' @@ -5197,6 +5198,10 @@ save_ 2024-04-03 (bm): Added *_su terms for Measurand quantities. + Renamed the dictionary from 'MAGNETIC_CIF' to 'CIF_MAG'. + Renamed the head category from 'MAGNETIC' to 'CIF_MAG_HEAD'. + Updated the CIF_MS dictionary import statement with the new head category name. + ;