增加扩胞逻辑
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@@ -214,103 +214,103 @@ class DatabaseAnalyzer:
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return self.scheduler.submit_slurm_job(script, script_path)
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# 更新 _compute_statistics 方法
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# 更新 _compute_statistics 方法
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def _compute_statistics(self, report: DatabaseReport):
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"""计算统计数据（含扩胞分析）"""
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def _compute_statistics(self, report: DatabaseReport):
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"""计算统计数据（含扩胞分析）"""
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for info in report.all_structures:
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if info.is_valid:
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report.valid_files += 1
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else:
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report.invalid_files += 1
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continue
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if not info.contains_target_cation:
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continue
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report.cation_containing_count += 1
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for anion in info.anion_types:
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report.anion_distribution[anion] = \
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report.anion_distribution.get(anion, 0) + 1
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if info.anion_mode == "single":
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report.single_anion_count += 1
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elif info.anion_mode == "mixed":
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report.mixed_anion_count += 1
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# 根据阴离子模式过滤
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if self.anion_mode == "single" and info.anion_mode != "single":
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continue
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if self.anion_mode == "mixed" and info.anion_mode != "mixed":
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continue
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if info.anion_mode == "none":
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continue
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# 各项统计
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if info.has_oxidation_states:
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report.with_oxidation_states += 1
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else:
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report.without_oxidation_states += 1
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# Li共占位统计（修改）
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if info.cation_with_vacancy:
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report.cation_with_vacancy_count += 1
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if info.cation_with_other_cation:
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report.cation_with_other_cation_count += 1
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if info.anion_has_partial_occupancy:
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report.anion_partial_occupancy_count += 1
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if info.is_binary_compound:
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report.binary_compound_count += 1
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if info.has_water_molecule:
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report.has_water_count += 1
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if info.has_radioactive_elements:
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report.has_radioactive_count += 1
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# 可处理性
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if info.can_process:
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if info.needs_expansion:
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report.needs_preprocessing += 1
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for info in report.all_structures:
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if info.is_valid:
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report.valid_files += 1
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else:
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report.directly_processable += 1
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else:
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report.cannot_process += 1
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if info.skip_reason:
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for reason in info.skip_reason.split("; "):
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report.skip_reasons_summary[reason] = \
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report.skip_reasons_summary.get(reason, 0) + 1
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report.invalid_files += 1
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continue
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# 扩胞统计（新增）
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exp_info = info.expansion_info
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factor = exp_info.expansion_factor
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if not info.contains_target_cation:
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continue
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if not exp_info.needs_expansion:
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report.expansion_stats['no_expansion_needed'] += 1
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elif not exp_info.can_expand:
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report.expansion_stats['cannot_expand'] += 1
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elif factor == 2:
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report.expansion_stats['expansion_factor_2'] += 1
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elif factor == 3:
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report.expansion_stats['expansion_factor_3'] += 1
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elif 4 <= factor <= 8:
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report.expansion_stats['expansion_factor_4_8'] += 1
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else:
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report.expansion_stats['expansion_factor_large'] += 1
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report.cation_containing_count += 1
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# 详细分布
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if exp_info.needs_expansion and exp_info.can_expand:
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report.expansion_factor_distribution[factor] = \
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report.expansion_factor_distribution.get(factor, 0) + 1
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report.needs_expansion_count += 1
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for anion in info.anion_types:
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report.anion_distribution[anion] = \
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report.anion_distribution.get(anion, 0) + 1
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# 计算比例
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if report.valid_files > 0:
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report.cation_containing_ratio = \
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report.cation_containing_count / report.valid_files
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if info.anion_mode == "single":
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report.single_anion_count += 1
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elif info.anion_mode == "mixed":
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report.mixed_anion_count += 1
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if report.cation_containing_count > 0:
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for anion, count in report.anion_distribution.items():
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report.anion_ratios[anion] = \
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count / report.cation_containing_count
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# 根据阴离子模式过滤
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if self.anion_mode == "single" and info.anion_mode != "single":
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continue
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if self.anion_mode == "mixed" and info.anion_mode != "mixed":
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continue
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if info.anion_mode == "none":
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continue
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# 各项统计
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if info.has_oxidation_states:
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report.with_oxidation_states += 1
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else:
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report.without_oxidation_states += 1
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# Li共占位统计（修改）
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if info.cation_with_vacancy:
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report.cation_with_vacancy_count += 1
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if info.cation_with_other_cation:
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report.cation_with_other_cation_count += 1
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if info.anion_has_partial_occupancy:
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report.anion_partial_occupancy_count += 1
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if info.is_binary_compound:
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report.binary_compound_count += 1
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if info.has_water_molecule:
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report.has_water_count += 1
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if info.has_radioactive_elements:
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report.has_radioactive_count += 1
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# 可处理性
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if info.can_process:
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if info.needs_expansion:
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report.needs_preprocessing += 1
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else:
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report.directly_processable += 1
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else:
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report.cannot_process += 1
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if info.skip_reason:
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for reason in info.skip_reason.split("; "):
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report.skip_reasons_summary[reason] = \
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report.skip_reasons_summary.get(reason, 0) + 1
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# 扩胞统计（新增）
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exp_info = info.expansion_info
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factor = exp_info.expansion_factor
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if not exp_info.needs_expansion:
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report.expansion_stats['no_expansion_needed'] += 1
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elif not exp_info.can_expand:
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report.expansion_stats['cannot_expand'] += 1
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elif factor == 2:
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report.expansion_stats['expansion_factor_2'] += 1
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elif factor == 3:
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report.expansion_stats['expansion_factor_3'] += 1
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elif 4 <= factor <= 8:
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report.expansion_stats['expansion_factor_4_8'] += 1
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else:
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report.expansion_stats['expansion_factor_large'] += 1
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# 详细分布
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if exp_info.needs_expansion and exp_info.can_expand:
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report.expansion_factor_distribution[factor] = \
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report.expansion_factor_distribution.get(factor, 0) + 1
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report.needs_expansion_count += 1
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# 计算比例
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if report.valid_files > 0:
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report.cation_containing_ratio = \
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report.cation_containing_count / report.valid_files
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if report.cation_containing_count > 0:
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for anion, count in report.anion_distribution.items():
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report.anion_ratios[anion] = \
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count / report.cation_containing_count
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