From 83647c221844920a18b33a80d9897a787081933c Mon Sep 17 00:00:00 2001 From: koko <1429659362@qq.com> Date: Sun, 14 Dec 2025 18:01:11 +0800 Subject: [PATCH] =?UTF-8?q?=E5=A2=9E=E5=8A=A0=E6=89=A9=E8=83=9E=E9=80=BB?= =?UTF-8?q?=E8=BE=91?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- src/analysis/database_analyzer.py | 184 +++++++++++++++--------------- 1 file changed, 92 insertions(+), 92 deletions(-) diff --git a/src/analysis/database_analyzer.py b/src/analysis/database_analyzer.py index b3889df..41d2988 100644 --- a/src/analysis/database_analyzer.py +++ b/src/analysis/database_analyzer.py @@ -214,103 +214,103 @@ class DatabaseAnalyzer: return self.scheduler.submit_slurm_job(script, script_path) -# 更新 _compute_statistics 方法 + # 更新 _compute_statistics 方法 -def _compute_statistics(self, report: DatabaseReport): - """计算统计数据（含扩胞分析）""" + def _compute_statistics(self, report: DatabaseReport): + """计算统计数据（含扩胞分析）""" - for info in report.all_structures: - if info.is_valid: - report.valid_files += 1 - else: - report.invalid_files += 1 - continue - - if not info.contains_target_cation: - continue - - report.cation_containing_count += 1 - - for anion in info.anion_types: - report.anion_distribution[anion] = \ - report.anion_distribution.get(anion, 0) + 1 - - if info.anion_mode == "single": - report.single_anion_count += 1 - elif info.anion_mode == "mixed": - report.mixed_anion_count += 1 - - # 根据阴离子模式过滤 - if self.anion_mode == "single" and info.anion_mode != "single": - continue - if self.anion_mode == "mixed" and info.anion_mode != "mixed": - continue - if info.anion_mode == "none": - continue - - # 各项统计 - if info.has_oxidation_states: - report.with_oxidation_states += 1 - else: - report.without_oxidation_states += 1 - - # Li共占位统计（修改） - if info.cation_with_vacancy: - report.cation_with_vacancy_count += 1 - if info.cation_with_other_cation: - report.cation_with_other_cation_count += 1 - - if info.anion_has_partial_occupancy: - report.anion_partial_occupancy_count += 1 - if info.is_binary_compound: - report.binary_compound_count += 1 - if info.has_water_molecule: - report.has_water_count += 1 - if info.has_radioactive_elements: - report.has_radioactive_count += 1 - - # 可处理性 - if info.can_process: - if info.needs_expansion: - report.needs_preprocessing += 1 + for info in report.all_structures: + if info.is_valid: + report.valid_files += 1 else: - report.directly_processable += 1 - else: - report.cannot_process += 1 - if info.skip_reason: - for reason in info.skip_reason.split("; "): - report.skip_reasons_summary[reason] = \ - report.skip_reasons_summary.get(reason, 0) + 1 + report.invalid_files += 1 + continue - # 扩胞统计（新增） - exp_info = info.expansion_info - factor = exp_info.expansion_factor + if not info.contains_target_cation: + continue - if not exp_info.needs_expansion: - report.expansion_stats['no_expansion_needed'] += 1 - elif not exp_info.can_expand: - report.expansion_stats['cannot_expand'] += 1 - elif factor == 2: - report.expansion_stats['expansion_factor_2'] += 1 - elif factor == 3: - report.expansion_stats['expansion_factor_3'] += 1 - elif 4 <= factor <= 8: - report.expansion_stats['expansion_factor_4_8'] += 1 - else: - report.expansion_stats['expansion_factor_large'] += 1 + report.cation_containing_count += 1 - # 详细分布 - if exp_info.needs_expansion and exp_info.can_expand: - report.expansion_factor_distribution[factor] = \ - report.expansion_factor_distribution.get(factor, 0) + 1 - report.needs_expansion_count += 1 + for anion in info.anion_types: + report.anion_distribution[anion] = \ + report.anion_distribution.get(anion, 0) + 1 - # 计算比例 - if report.valid_files > 0: - report.cation_containing_ratio = \ - report.cation_containing_count / report.valid_files + if info.anion_mode == "single": + report.single_anion_count += 1 + elif info.anion_mode == "mixed": + report.mixed_anion_count += 1 - if report.cation_containing_count > 0: - for anion, count in report.anion_distribution.items(): - report.anion_ratios[anion] = \ - count / report.cation_containing_count \ No newline at end of file + # 根据阴离子模式过滤 + if self.anion_mode == "single" and info.anion_mode != "single": + continue + if self.anion_mode == "mixed" and info.anion_mode != "mixed": + continue + if info.anion_mode == "none": + continue + + # 各项统计 + if info.has_oxidation_states: + report.with_oxidation_states += 1 + else: + report.without_oxidation_states += 1 + + # Li共占位统计（修改） + if info.cation_with_vacancy: + report.cation_with_vacancy_count += 1 + if info.cation_with_other_cation: + report.cation_with_other_cation_count += 1 + + if info.anion_has_partial_occupancy: + report.anion_partial_occupancy_count += 1 + if info.is_binary_compound: + report.binary_compound_count += 1 + if info.has_water_molecule: + report.has_water_count += 1 + if info.has_radioactive_elements: + report.has_radioactive_count += 1 + + # 可处理性 + if info.can_process: + if info.needs_expansion: + report.needs_preprocessing += 1 + else: + report.directly_processable += 1 + else: + report.cannot_process += 1 + if info.skip_reason: + for reason in info.skip_reason.split("; "): + report.skip_reasons_summary[reason] = \ + report.skip_reasons_summary.get(reason, 0) + 1 + + # 扩胞统计（新增） + exp_info = info.expansion_info + factor = exp_info.expansion_factor + + if not exp_info.needs_expansion: + report.expansion_stats['no_expansion_needed'] += 1 + elif not exp_info.can_expand: + report.expansion_stats['cannot_expand'] += 1 + elif factor == 2: + report.expansion_stats['expansion_factor_2'] += 1 + elif factor == 3: + report.expansion_stats['expansion_factor_3'] += 1 + elif 4 <= factor <= 8: + report.expansion_stats['expansion_factor_4_8'] += 1 + else: + report.expansion_stats['expansion_factor_large'] += 1 + + # 详细分布 + if exp_info.needs_expansion and exp_info.can_expand: + report.expansion_factor_distribution[factor] = \ + report.expansion_factor_distribution.get(factor, 0) + 1 + report.needs_expansion_count += 1 + + # 计算比例 + if report.valid_files > 0: + report.cation_containing_ratio = \ + report.cation_containing_count / report.valid_files + + if report.cation_containing_count > 0: + for anion, count in report.anion_distribution.items(): + report.anion_ratios[anion] = \ + count / report.cation_containing_count \ No newline at end of file