From 9bde3e122981eb0ae30093ba2a5348120c946394 Mon Sep 17 00:00:00 2001 From: koko <1429659362@qq.com> Date: Sun, 14 Dec 2025 18:11:00 +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 | 13 +++-- src/analysis/structure_inspector.py | 78 ++++++++++++++++++----------- src/analysis/worker.py | 8 +-- 3 files changed, 60 insertions(+), 39 deletions(-) diff --git a/src/analysis/database_analyzer.py b/src/analysis/database_analyzer.py index 41d2988..6567302 100644 --- a/src/analysis/database_analyzer.py +++ b/src/analysis/database_analyzer.py @@ -217,17 +217,20 @@ class DatabaseAnalyzer: # 更新 _compute_statistics 方法 def _compute_statistics(self, report: DatabaseReport): - """计算统计数据（含扩胞分析）""" + """计算统计数据""" for info in report.all_structures: + # 确保 info 不是 None + if info is None: + report.invalid_files += 1 + continue + + # 检查有效性 if info.is_valid: report.valid_files += 1 else: report.invalid_files += 1 - continue - - if not info.contains_target_cation: - continue + continue # 无效文件不继续统计 report.cation_containing_count += 1 diff --git a/src/analysis/structure_inspector.py b/src/analysis/structure_inspector.py index 58d9027..56b4bce 100644 --- a/src/analysis/structure_inspector.py +++ b/src/analysis/structure_inspector.py @@ -131,6 +131,7 @@ class StructureInspector: Returns: StructureInfo: 分析结果 """ + import os info = StructureInfo( file_path=file_path, file_name=os.path.basename(file_path) @@ -139,47 +140,64 @@ class StructureInspector: # 尝试读取结构 try: structure = Structure.from_file(file_path) - info.is_valid = True except Exception as e: - info.error_message = str(e) + info.is_valid = False + info.error_message = f"读取CIF失败: {str(e)}" return info - # 基础信息 - info.elements = {str(el) for el in structure.composition.elements} - info.num_sites = structure.num_sites - info.formula = structure.composition.reduced_formula + # 结构读取成功，标记为有效 + info.is_valid = True - # 检查是否为二元化合物 - info.is_binary_compound = len(structure.composition.elements) == 2 + # 后续分析用 try-except 包裹，确保即使分析出错也能返回基本信息 + try: + # 基础信息 + info.elements = {str(el) for el in structure.composition.elements} + info.num_sites = structure.num_sites + info.formula = structure.composition.reduced_formula - # 检查是否含有目标阳离子 - info.contains_target_cation = self.target_cation in info.elements + # 检查是否为二元化合物 + info.is_binary_compound = len(structure.composition.elements) == 2 - # 检查阴离子类型 - info.anion_types = info.elements.intersection(self.target_anions) - if len(info.anion_types) == 0: - info.anion_mode = "none" - elif len(info.anion_types) == 1: - info.anion_mode = "single" - else: - info.anion_mode = "mixed" + # 检查是否含有目标阳离子 + info.contains_target_cation = self.target_cation in info.elements - # 检查氧化态 - info.has_oxidation_states = self._check_oxidation_states(structure) + # 检查阴离子类型 + info.anion_types = info.elements.intersection(self.target_anions) + if len(info.anion_types) == 0: + info.anion_mode = "none" + elif len(info.anion_types) == 1: + info.anion_mode = "single" + else: + info.anion_mode = "mixed" - # 检查共占位（核心分析） - self._analyze_partial_occupancy(structure, info) + # 检查氧化态 + info.has_oxidation_states = self._check_oxidation_states(structure) - # 检查水分子 - info.has_water_molecule = self._check_water_molecule(structure) + # 检查共占位（核心分析） + try: + self._analyze_partial_occupancy(structure, info) + except Exception as e: + # 共占位分析失败，记录但继续 + pass - # 检查放射性元素 - info.has_radioactive_elements = bool( - info.elements.intersection(self.RADIOACTIVE_ELEMENTS) - ) + # 检查水分子 + try: + info.has_water_molecule = self._check_water_molecule(structure) + except: + info.has_water_molecule = False - # 判断可处理性 - self._evaluate_processability(info) + # 检查放射性元素 + info.has_radioactive_elements = bool( + info.elements.intersection(self.RADIOACTIVE_ELEMENTS) + ) + + # 判断可处理性 + self._evaluate_processability(info) + + except Exception as e: + # 分析过程出错，但文件本身是有效的 + # 保留 is_valid = True，但记录错误 + info.error_message = f"分析过程出错: {str(e)}" return info diff --git a/src/analysis/worker.py b/src/analysis/worker.py index cd5bedc..ae8723f 100644 --- a/src/analysis/worker.py +++ b/src/analysis/worker.py @@ -27,17 +27,17 @@ def analyze_single_file(args: Tuple[str, str, set]) -> Optional[StructureInfo]: target_cation=target_cation, target_anions=target_anions ) - return inspector.inspect(file_path) + result = inspector.inspect(file_path) + return result except Exception as e: - # 返回一个标记失败的结果 + # 返回一个标记失败的结果（而不是 None） return StructureInfo( file_path=file_path, file_name=os.path.basename(file_path), is_valid=False, - error_message=str(e) + error_message=f"Worker异常: {str(e)}" ) - def structure_info_to_dict(info: StructureInfo) -> dict: """ 将 StructureInfo 转换为可序列化的字典