More CIF keys to sort list

dkratzert · Sep 11, 2023 · efeac55 · efeac55
1 parent 2a870ef
commit efeac55
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Showing 2 changed files with 18 additions and 6 deletions.
diff --git a/finalcif/cif/cif_order.py b/finalcif/cif/cif_order.py
@@ -29,6 +29,9 @@
     '_audit_author_footnote',
 
     '_audit_creation_method',
+
+    '_entry_id',
+
     '_journal_data_validation_number',
     '_journal_date_recd_electronic',
     '_journal_date_to_coeditor',
@@ -167,6 +170,7 @@
     '_cell_measurement_reflns_used',
     '_cell_measurement_theta_min',
     '_cell_measurement_theta_max',
+    '_cell_measurement_wavelength',
     '_exptl_crystal_description',
     '_exptl_crystal_colour',
     '_exptl_crystal_recrystallization_method',
@@ -184,12 +188,14 @@
     '_exptl_absorpt_correction_T_max',
     '_exptl_absorpt_process_details',
     '_exptl_absorpt_special_details',
+    '_exptl_bruker_absorpt_correction_T_ratio',
     '_shelx_estimated_absorpt_T_min',
     '_shelx_estimated_absorpt_T_max',
     '_exptl_transmission_factor_min',
     # http://oldwww.iucr.org/iucr-top/cif/cifdic_html/1/cif_core.dic/Iexptl_transmission_factor_min.html
     '_exptl_transmission_factor_max',
     '_exptl_special_details',
+
     '_diffrn_ambient_temperature',
     '_diffrn_ambient_environment',
     '_diffrn_radiation_type',
@@ -242,6 +248,10 @@
     '_diffrn_reflns_Laue_measured_fraction_full',
     '_diffrn_reflns_point_group_measured_fraction_max',
     '_diffrn_reflns_point_group_measured_fraction_full',
+    '_diffrn_reflns_bruker_av_norm_I',
+    '_diffrn_reflns_bruker_number_gt',
+    '_diffrn_reflns_bruker_theta_full',
+    '_diffrn_reflns_bruker_reduction_algorithm',
 
     '_reflns_number_total',
     '_reflns_number_gt',
@@ -266,6 +276,7 @@
     '_computing_structure_refinement',
     '_computing_molecular_graphics',
     '_computing_publication_material',
+    '_computing_bruker_data_scaling',
 
     '_refine_special_details',
     '_refine_ls_structure_factor_coef',
@@ -324,6 +335,7 @@
     '_atom_type_scat_dispersion_imag',
     '_atom_type_scat_source',
 
+    '_geom_details',
     '_geom_special_details',
 
 ]
diff --git a/finalcif/report/tables.py b/finalcif/report/tables.py
@@ -526,21 +526,21 @@ def add_adp_table(document: Document, cif: CifContainer, table_num: int):
 
     h.add_run(f'{medium_math_space}h').font.italic = True
     h.add_run('2').font.superscript = True
-    h.add_run(f'(a*)').font.italic = True
+    h.add_run('(a*)').font.italic = True
     h.add_run('2').font.superscript = True
-    h.add_run(f'U').font.italic = True
+    h.add_run('U').font.italic = True
     h.add_run('11').font.subscript = True
 
     h.add_run(f'{medium_math_space}+{medium_math_space}k').font.italic = True
     h.add_run('2').font.superscript = True
-    h.add_run(f'(b*)').font.italic = True
+    h.add_run('(b*)').font.italic = True
     h.add_run('2').font.superscript = True
-    h.add_run(f'U').font.italic = True
+    h.add_run('U').font.italic = True
     h.add_run('22').font.subscript = True
 
     h.add_run(f'{medium_math_space}+{medium_math_space}{ellipsis_char}{medium_math_space}+{medium_math_space}')
-    h.add_run(f'2hk'
-              f'a*b*U').font.italic = True
+    h.add_run('2hk'
+              'a*b*U').font.italic = True
     h.add_run('12').font.subscript = True
     h.add_run(f'{medium_math_space}]')