diff --git a/templ_attr.cif b/templ_attr.cif index 7c5f0bf..572fb0f 100644 --- a/templ_attr.cif +++ b/templ_attr.cif @@ -10,7 +10,7 @@ data_TEMPL_ATTR _dictionary.title TEMPL_ATTR _dictionary.class Template _dictionary.version 1.4.11 - _dictionary.date 2024-07-17 + _dictionary.date 2024-12-12 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/cif_core/master/templ_attr.cif _dictionary.ddl_conformance 4.2.0 _description.text @@ -167,7 +167,6 @@ save_matrix_w _units.code none save_ - save_ms_index _definition.update 2014-06-27 @@ -183,6 +182,73 @@ save_ms_index _type.contents Integer save_ +save_q_coeff_element + + _definition.update 2024-08-06 + _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. + However, in magCIF the number of elements is limited to 3. +; + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Integer + _enumeration.default 0 + +save_ + +save_q_coeff_seq_id + + _definition.update 2024-07-26 + _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. +; + _name.linked_item_id '_cell_wave_vector.seq_id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Integer + +save_ + +save_site_ssg_symmetry + + _definition.update 2024-12-12 + _description.text +; + The symmetry code of each atom site as the symmetry operation + number 'n' and the higher-dimensional translation 'm1...mp'. + These numbers are combined to form the code 'n m1...mp' or + n_m1...mp. The character string n_m1...mp is composed as follows: + 'n' refers to the symmetry operation that is applied to the + superspace coordinates. It must match a number given in + _space_group_symop.ssg_id. 'm1...mp' refer to the translations + that are subsequently applied to the symmetry-transformed + coordinates to generate the atom used in calculating the angle. + These translations (t1,...tp) are related to (m1...mp) by the + relations m1=5+t1, ..., mp=5+tp. By adding 5 to the translations, + the use of negative numbers is avoided. The number 'p' must agree + with (_cell.modulation_dimension + 3). If there are no cell + translations, the translation number may be omitted. If no + symmetry operations or translations are applicable, then a single + full stop '.' is used. +; + _type.purpose Composite + _type.source Derived + _type.container Single + _type.contents Symop + loop_ + _description_example.case + _description_example.detail + '.' 'no symmetry or translation to site' + '4' '4th symmetry operation applied' + '7_645' '7th symmetry position; +a on x, -b on y' + +save_ save_index_limit_max @@ -197,8 +263,8 @@ save_index_limit_max _type.container Single _type.contents Integer _units.code none - save_ +save_ save_index_limit_min @@ -784,7 +850,6 @@ save_orient_matrix _units.code none save_ - save_transf_matrix _definition.update 2012-05-07 @@ -801,6 +866,31 @@ save_transf_matrix _units.code none save_ +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. + This code must match _atom_sites_axes.matrix_seq_id. +; + _name.linked_item_id '_atom_sites_axes.matrix_seq_id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Integer + +save_ + +save_general_mod_param + + _type.purpose Measurand + _type.source Assigned + _type.container Single + _type.contents Real + _enumeration.default 0.0 + +save_ save_face_angle @@ -1023,7 +1113,7 @@ save_display_colour Updated description of _site_symmetry. ; - 1.4.11 2024-07-17 + 1.4.11 2024-12-12 ; # Please update the date above and describe the change below until # ready for the next release @@ -1046,4 +1136,8 @@ save_display_colour Changed the enumeration range of in the 'cell_length' save frame from '1.0:' to '0.0:' (av). + + Added transf_matrix_id, general_mod_param, site_ssg_symmetry, + q_coeff_element and q_coeff_seq_id for use in modulated structures + dictionary. ;