From b248932fab24e5ee7e540940de91d381c5056a83 Mon Sep 17 00:00:00 2001 From: Daniel Kratzert Date: Thu, 1 Feb 2024 09:55:14 +0100 Subject: [PATCH] Using _diffrn_measured_fraction_theta_max for completeness --- finalcif/report/tables.py | 8 ++++---- finalcif/report/templated_report.py | 3 ++- finalcif/template/template1.docx | Bin 14998 -> 15829 bytes .../template/template_for_multitable.docx | Bin 26744 -> 26780 bytes finalcif/template/template_text.docx | Bin 35411 -> 34556 bytes finalcif/template/template_without_text.docx | Bin 34636 -> 34744 bytes 6 files changed, 6 insertions(+), 5 deletions(-) diff --git a/finalcif/report/tables.py b/finalcif/report/tables.py index 85e3c643..22ca1772 100644 --- a/finalcif/report/tables.py +++ b/finalcif/report/tables.py @@ -335,7 +335,7 @@ def populate_main_table_values(main_table: Table, cif: CifContainer, column=1, r row += 1 add_table_value(cif, main_table, '_exptl_crystal_F_000', row, column) try: - completeness = f"{round(float(cif['_diffrn_measured_fraction_theta_full']) * 100, 1):.1f} %" + completeness = f"{round(float(cif['_diffrn_measured_fraction_theta_max']) * 100, 1):.1f} %" except ValueError: completeness = '?' row += 1 @@ -486,9 +486,9 @@ def _goof(main_table: Table) -> None: def _completeness(cif, main_table: Table) -> None: p = paragraph(main_table) - theta_full = cif['_diffrn_reflns_theta_full'] - if theta_full: - p.add_run(f'Completeness to \n{theta_symbol} = {theta_full}{degree_sign}') + theta_max = cif['_diffrn_reflns_theta_max'] + if theta_max: + p.add_run(f'Completeness to \n{theta_symbol} = {theta_max}{degree_sign}') else: p.add_run('Completeness') diff --git a/finalcif/report/templated_report.py b/finalcif/report/templated_report.py index e29f260b..e4e269ce 100644 --- a/finalcif/report/templated_report.py +++ b/finalcif/report/templated_report.py @@ -346,7 +346,7 @@ def get_radiation(cif: CifContainer) -> RichText: @staticmethod def get_completeness(cif: CifContainer) -> str: try: - completeness = f"{float(cif['_diffrn_measured_fraction_theta_full']) * 100:.1f}{protected_space}%" + completeness = f"{float(cif['_diffrn_measured_fraction_theta_max']) * 100:.1f}{protected_space}%" except ValueError: completeness = '?' return completeness @@ -572,6 +572,7 @@ def _get_context(self, cif: CifContainer, options: Options, picfile: Path, tpl_d 'r_sigma' : this_or_quest(cif['_diffrn_reflns_av_unetI/netI']), 'completeness' : self.get_completeness(cif), 'theta_full' : cif['_diffrn_reflns_theta_full'], + 'theta_max' : cif['_diffrn_reflns_theta_max'], 'data' : this_or_quest(cif['_refine_ls_number_reflns']), 'restraints' : this_or_quest(cif['_refine_ls_number_restraints']), 'parameters' : this_or_quest(cif['_refine_ls_number_parameters']), diff --git a/finalcif/template/template1.docx b/finalcif/template/template1.docx index 3c07b0c788cf7a0b71f5cd5b934418662023d0ee..7dfc18289dfa13e05201697a54fcacc44596d9aa 100644 GIT binary patch delta 4048 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