From 44a7f604d432245cac2ca0ce4f3b25ebb2815ac9 Mon Sep 17 00:00:00 2001 From: Antanas Vaitkus Date: Thu, 9 May 2024 06:23:50 +0300 Subject: [PATCH] Replace general SU attributes with import statements. (#489) --- cif_core.dic | 245 ++++++++++++++++++--------------------------------- 1 file changed, 85 insertions(+), 160 deletions(-) diff --git a/cif_core.dic b/cif_core.dic index 3c68ca8..8d3e1d9 100644 --- a/cif_core.dic +++ b/cif_core.dic @@ -130,12 +130,10 @@ save_diffrn.ambient_pressure_su _name.category_id diffrn _name.object_id ambient_pressure_su _name.linked_item_id '_diffrn.ambient_pressure' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kilopascals + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_diffrn.ambient_pressure_gt @@ -228,12 +226,10 @@ save_diffrn.ambient_temperature_su _name.category_id diffrn _name.object_id ambient_temperature_su _name.linked_item_id '_diffrn.ambient_temperature' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kelvins + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_diffrn.ambient_temperature_details @@ -993,12 +989,10 @@ save_cell.reciprocal_angle_alpha_su _name.category_id cell _name.object_id reciprocal_angle_alpha_su _name.linked_item_id '_cell.reciprocal_angle_alpha' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code degrees + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell.reciprocal_angle_beta @@ -1049,12 +1043,10 @@ save_cell.reciprocal_angle_beta_su _name.category_id cell _name.object_id reciprocal_angle_beta_su _name.linked_item_id '_cell.reciprocal_angle_beta' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code degrees + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell.reciprocal_angle_gamma @@ -1105,12 +1097,10 @@ save_cell.reciprocal_angle_gamma_su _name.category_id cell _name.object_id reciprocal_angle_gamma_su _name.linked_item_id '_cell.reciprocal_angle_gamma' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code degrees + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell.reciprocal_length_a @@ -1155,12 +1145,10 @@ save_cell.reciprocal_length_a_su _name.category_id cell _name.object_id reciprocal_length_a_su _name.linked_item_id '_cell.reciprocal_length_a' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code reciprocal_angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell.reciprocal_length_b @@ -1205,12 +1193,10 @@ save_cell.reciprocal_length_b_su _name.category_id cell _name.object_id reciprocal_length_b_su _name.linked_item_id '_cell.reciprocal_length_b' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code reciprocal_angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell.reciprocal_length_c @@ -1255,12 +1241,10 @@ save_cell.reciprocal_length_c_su _name.category_id cell _name.object_id reciprocal_length_c_su _name.linked_item_id '_cell.reciprocal_length_c' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code reciprocal_angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell.reciprocal_metric_tensor @@ -1707,12 +1691,10 @@ save_cell.volume_su _name.category_id cell _name.object_id volume_su _name.linked_item_id '_cell.volume' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstrom_cubed + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_CELL_MEASUREMENT @@ -1823,12 +1805,10 @@ save_cell_measurement.pressure_su _name.category_id cell_measurement _name.object_id pressure_su _name.linked_item_id '_cell_measurement.pressure' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kilopascals + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell_measurement.radiation @@ -1935,12 +1915,10 @@ save_cell_measurement.temperature_su _name.category_id cell_measurement _name.object_id temperature_su _name.linked_item_id '_cell_measurement.temperature' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kelvins + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_cell_measurement.theta_max @@ -3468,12 +3446,10 @@ save_diffrn_radiation_wavelength.value_su _name.category_id diffrn_radiation_wavelength _name.object_id value_su _name.linked_item_id '_diffrn_radiation_wavelength.value' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_diffrn_radiation_wavelength.wt @@ -6307,10 +6283,9 @@ save_refln.f_meas_su _name.category_id refln _name.object_id F_meas_su _name.linked_item_id '_refln.F_meas' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real + + _import.get [{'file':templ_attr.cif 'save':general_su}] + _method.purpose Definition _method.expression ; @@ -6421,10 +6396,9 @@ save_refln.f_squared_meas_su _name.category_id refln _name.object_id F_squared_meas_su _name.linked_item_id '_refln.F_squared_meas' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real + + _import.get [{'file':templ_attr.cif 'save':general_su}] + _method.purpose Definition _method.expression ; @@ -6701,12 +6675,10 @@ save_refln.intensity_meas_su _name.category_id refln _name.object_id intensity_meas_su _name.linked_item_id '_refln.intensity_meas' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_refln.lp_factor @@ -9157,12 +9129,10 @@ save_chemical.temperature_decomposition_su _name.category_id chemical _name.object_id temperature_decomposition_su _name.linked_item_id '_chemical.temperature_decomposition' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kelvins + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_chemical.temperature_decomposition_gt @@ -9244,12 +9214,10 @@ save_chemical.temperature_sublimation_su _name.category_id chemical _name.object_id temperature_sublimation_su _name.linked_item_id '_chemical.temperature_sublimation' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kelvins + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_chemical.temperature_sublimation_gt @@ -10261,12 +10229,10 @@ save_exptl_crystal.density_meas_su _name.category_id exptl_crystal _name.object_id density_meas_su _name.linked_item_id '_exptl_crystal.density_meas' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code megagrams_per_metre_cubed + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_exptl_crystal.density_meas_gt @@ -10354,12 +10320,10 @@ save_exptl_crystal.density_meas_temp_su _name.category_id exptl_crystal _name.object_id density_meas_temp_su _name.linked_item_id '_exptl_crystal.density_meas_temp' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code kelvins + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_exptl_crystal.density_meas_temp_gt @@ -12697,12 +12661,10 @@ save_geom_angle.value_su _name.category_id geom_angle _name.object_id value_su _name.linked_item_id '_geom_angle.value' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code degrees + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_GEOM_BOND @@ -12844,12 +12806,10 @@ save_geom_bond.distance_su _name.category_id geom_bond _name.object_id distance_su _name.linked_item_id '_geom_bond.distance' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_bond.id @@ -13133,12 +13093,10 @@ save_geom_contact.distance_su _name.category_id geom_contact _name.object_id distance_su _name.linked_item_id '_geom_contact.distance' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_contact.id @@ -13295,12 +13253,10 @@ save_geom_hbond.angle_dha_su _name.category_id geom_hbond _name.object_id angle_DHA_su _name.linked_item_id '_geom_hbond.angle_DHA' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code degrees + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_hbond.atom_site_label_a @@ -13406,12 +13362,10 @@ save_geom_hbond.distance_da_su _name.category_id geom_hbond _name.object_id distance_DA_su _name.linked_item_id '_geom_hbond.distance_DA' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_hbond.distance_dh @@ -13469,12 +13423,10 @@ save_geom_hbond.distance_dh_su _name.category_id geom_hbond _name.object_id distance_DH_su _name.linked_item_id '_geom_hbond.distance_DH' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_hbond.distance_ha @@ -13532,12 +13484,10 @@ save_geom_hbond.distance_ha_su _name.category_id geom_hbond _name.object_id distance_HA_su _name.linked_item_id '_geom_hbond.distance_HA' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstroms + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_hbond.id @@ -13755,12 +13705,10 @@ save_geom_torsion.angle_su _name.category_id geom_torsion _name.object_id angle_su _name.linked_item_id '_geom_torsion.angle' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code degrees + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_geom_torsion.atom_site_label_1 @@ -20770,12 +20718,10 @@ save_atom_site.b_equiv_geom_mean_su _name.category_id atom_site _name.object_id B_equiv_geom_mean_su _name.linked_item_id '_atom_site.B_equiv_geom_mean' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstrom_squared + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_atom_site.b_iso_or_equiv @@ -20828,12 +20774,10 @@ save_atom_site.b_iso_or_equiv_su _name.category_id atom_site _name.object_id B_iso_or_equiv_su _name.linked_item_id '_atom_site.B_iso_or_equiv' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstrom_squared + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_atom_site.calc_attached_atom @@ -21483,12 +21427,10 @@ save_atom_site.occupancy_su _name.category_id atom_site _name.object_id occupancy_su _name.linked_item_id '_atom_site.occupancy' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_atom_site.refinement_flags @@ -21801,12 +21743,10 @@ save_atom_site.u_equiv_geom_mean_su _name.category_id atom_site _name.object_id U_equiv_geom_mean_su _name.linked_item_id '_atom_site.U_equiv_geom_mean' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstrom_squared + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_atom_site.u_iso_or_equiv @@ -21854,12 +21794,10 @@ save_atom_site.u_iso_or_equiv_su _name.category_id atom_site _name.object_id U_iso_or_equiv_su _name.linked_item_id '_atom_site.U_iso_or_equiv' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code angstrom_squared + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_atom_site.wyckoff_symbol @@ -25622,10 +25560,9 @@ save_refine_diff.density_max_su _name.category_id refine_diff _name.object_id density_max_su _name.linked_item_id '_refine_diff.density_max' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real + + _import.get [{'file':templ_attr.cif 'save':general_su}] + _method.purpose Definition _method.expression ; @@ -25688,10 +25625,9 @@ save_refine_diff.density_min_su _name.category_id refine_diff _name.object_id density_min_su _name.linked_item_id '_refine_diff.density_min' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real + + _import.get [{'file':templ_attr.cif 'save':general_su}] + _method.purpose Definition _method.expression ; @@ -25759,10 +25695,9 @@ save_refine_diff.density_rms_su _name.category_id refine_diff _name.object_id density_RMS_su _name.linked_item_id '_refine_diff.density_RMS' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real + + _import.get [{'file':templ_attr.cif 'save':general_su}] + _method.purpose Definition _method.expression ; @@ -25864,12 +25799,10 @@ save_refine_ls.abs_structure_flack_su _name.category_id refine_ls _name.object_id abs_structure_Flack_su _name.linked_item_id '_refine_ls.abs_structure_Flack' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_refine_ls.abs_structure_rogers @@ -25919,12 +25852,10 @@ save_refine_ls.abs_structure_rogers_su _name.category_id refine_ls _name.object_id abs_structure_Rogers_su _name.linked_item_id '_refine_ls.abs_structure_Rogers' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_refine_ls.d_res_high @@ -26035,12 +25966,10 @@ save_refine_ls.extinction_coef_su _name.category_id refine_ls _name.object_id extinction_coef_su _name.linked_item_id '_refine_ls.extinction_coef' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_refine_ls.extinction_expression @@ -26283,12 +26212,10 @@ save_refine_ls.goodness_of_fit_all_su _name.category_id refine_ls _name.object_id goodness_of_fit_all_su _name.linked_item_id '_refine_ls.goodness_of_fit_all' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_refine_ls.goodness_of_fit_gt @@ -26356,12 +26283,10 @@ save_refine_ls.goodness_of_fit_gt_su _name.category_id refine_ls _name.object_id goodness_of_fit_gt_su _name.linked_item_id '_refine_ls.goodness_of_fit_gt' - _type.purpose SU - _type.source Related - _type.container Single - _type.contents Real _units.code none + _import.get [{'file':templ_attr.cif 'save':general_su}] + save_ save_refine_ls.goodness_of_fit_ref