diff --git a/cif_rho.dic b/cif_rho.dic index a1185c1..43b4abd 100644 --- a/cif_rho.dic +++ b/cif_rho.dic @@ -13,7 +13,7 @@ data_CIF_RHO _dictionary.title Cif_rho _dictionary.class Instance _dictionary.version 2.0.3 - _dictionary.date 2024-03-30 + _dictionary.date 2024-04-02 _dictionary.uri ;\ https://raw.githubusercontent.com/COMCIFS/Electron_Density_\ @@ -651,14 +651,35 @@ save_ATOM_RHO_MULTIPOLE_COEFF _definition.id ATOM_RHO_MULTIPOLE_COEFF _definition.scope Category - _definition.class Set - _definition.update 2014-06-20 + _definition.class Loop + _definition.update 2024-04-02 _description.text ; Category defining multipole population coefficients P(l,m). ; _name.category_id ATOM_RHO_MULTIPOLE _name.object_id ATOM_RHO_MULTIPOLE_COEFF + _category_key.name '_atom_rho_multipole_coeff.atom_label' + +save_ + +save_atom_rho_multipole_coeff.atom_label + + _definition.id '_atom_rho_multipole_coeff.atom_label' + _definition.update 2024-04-02 + _description.text +; + An atom site label that serves as the ATOM_RHO_MULTIPOLE_COEFF category key. + It should only be used when items from the ATOM_RHO_MULTIPOLE_COEFF and + ATOM_RHO_MULTIPOLE categories are looped in separate lists. +; + _name.category_id atom_rho_multipole_coeff + _name.object_id atom_label + _name.linked_item_id '_atom_rho_multipole.atom_label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word save_ @@ -744,7 +765,7 @@ save_ save_atom_rho_multipole_coeff.list_su _definition.id '_atom_rho_multipole_coeff.list_su' - _definition.update 2022-10-17 + _definition.update 2024-04-02 _description.text ; Standard uncertainty of _atom_rho_multipole_coeff.list. @@ -753,7 +774,7 @@ save_atom_rho_multipole_coeff.list_su _name.object_id list_su _name.linked_item_id '_atom_rho_multipole_coeff.list' _type.purpose SU - _type.source Derived + _type.source Related _type.container List _type.dimension '[27]' _type.contents Real @@ -1571,14 +1592,35 @@ save_ATOM_RHO_MULTIPOLE_KAPPA _definition.id ATOM_RHO_MULTIPOLE_KAPPA _definition.scope Category - _definition.class Set - _definition.update 2014-06-20 + _definition.class Loop + _definition.update 2024-04-02 _description.text ; Category defining radial function expansion-contraction coefficients ; _name.category_id ATOM_RHO_MULTIPOLE _name.object_id ATOM_RHO_MULTIPOLE_KAPPA + _category_key.name '_atom_rho_multipole_kappa.atom_label' + +save_ + +save_atom_rho_multipole_kappa.atom_label + + _definition.id '_atom_rho_multipole_kappa.atom_label' + _definition.update 2024-04-02 + _description.text +; + An atom site label that serves as the ATOM_RHO_MULTIPOLE_KAPPA category key. + It should only be used when items from the ATOM_RHO_MULTIPOLE_KAPPA and + ATOM_RHO_MULTIPOLE categories are looped in separate lists. +; + _name.category_id atom_rho_multipole_kappa + _name.object_id atom_label + _name.linked_item_id '_atom_rho_multipole.atom_label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word save_ @@ -1829,14 +1871,36 @@ save_ATOM_RHO_MULTIPOLE_RADIAL_SLATER _definition.id ATOM_RHO_MULTIPOLE_RADIAL_SLATER _definition.scope Category - _definition.class Set - _definition.update 2014-06-20 + _definition.class Loop + _definition.update 2024-04-02 _description.text ; Category defining multipole population coefficients P(l,m). ; _name.category_id ATOM_RHO_MULTIPOLE _name.object_id ATOM_RHO_MULTIPOLE_RADIAL_SLATER + _category_key.name '_atom_rho_multipole_radial_slater.atom_label' + +save_ + +save_atom_rho_multipole_radial_slater.atom_label + + _definition.id '_atom_rho_multipole_radial_slater.atom_label' + _definition.update 2024-04-02 + _description.text +; + An atom site label that serves as the ATOM_RHO_MULTIPOLE_RADIAL_SLATE + category key. It should only be used when items from the + ATOM_RHO_MULTIPOLE_RADIAL_SLATER and ATOM_RHO_MULTIPOLE categories are + looped in separate lists. +; + _name.category_id atom_rho_multipole_radial_slater + _name.object_id atom_label + _name.linked_item_id '_atom_rho_multipole.atom_label' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word save_ @@ -1931,7 +1995,7 @@ save_ save_atom_rho_multipole_radial_slater.list_su _definition.id '_atom_rho_multipole_radial_slater.list_su' - _definition.update 2022-10-17 + _definition.update 2024-04-02 _description.text ; Standard uncertainty of _atom_rho_multipole_radial_slater.list. @@ -1940,7 +2004,7 @@ save_atom_rho_multipole_radial_slater.list_su _name.object_id list_su _name.linked_item_id '_atom_rho_multipole_radial_slater.list' _type.purpose SU - _type.source Derived + _type.source Related _type.container List _type.dimension '[10]' _type.contents Real @@ -2184,11 +2248,20 @@ save_ ; Update import statements, improve DDLm conformance. ; - 2.0.3 2024-03-30 + 2.0.3 2024-04-02 ; Further improve DDLm conformance. Add missing su data names. Changed _dictionary.namespace from CifRho to CifCore (bm). + Declared the ATOM_RHO_MULTIPOLE_COEFF, ATOM_RHO_MULTIPOLE_KAPPA and + ATOM_RHO_MULTIPOLE_RADIAL_SLATER categories as looped. Added the + _atom_rho_multipole_coeff.atom_label, + _atom_rho_multipole_kappa.atom_label and + _atom_rho_multipole_radial_slater.atom_label data items. (AV) + + Changed the source of the _atom_rho_multipole_coeff.list_su and + _atom_rho_multipole_radial_slater.list_su data items to 'Related'. + Changed the content type of _atom_local_axes.ax* data items to 'Word'. ;