增加扩胞逻辑

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
+                continue  # 无效文件不继续统计
-
-            if not info.contains_target_cation:
-                continue
 
             report.cation_containing_count += 1
 

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
+        # 结构读取成功，标记为有效
-        info.elements = {str(el) for el in structure.composition.elements}
+        info.is_valid = True
-        info.num_sites = structure.num_sites
-        info.formula = structure.composition.reduced_formula
 
-        # 检查是否为二元化合物
+        # 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
-        info.is_binary_compound = len(structure.composition.elements) == 2
+        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
+            # 检查是否为二元化合物
-        info.contains_target_cation = self.target_cation in info.elements
+            info.is_binary_compound = len(structure.composition.elements) == 2
 
-        # 检查阴离子类型
+            # 检查是否含有目标阳离子
-        info.anion_types = info.elements.intersection(self.target_anions)
+            info.contains_target_cation = self.target_cation in info.elements
-        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"
 
-        # 检查氧化态
+            # 检查阴离子类型
-        info.has_oxidation_states = self._check_oxidation_states(structure)
+            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）
+            # 检查氧化态
-        self._analyze_partial_occupancy(structure, info)
+            info.has_oxidation_states = self._check_oxidation_states(structure)
 
-        # 检查水分子
+            # 检查共占位（核心分析）
-        info.has_water_molecule = self._check_water_molecule(structure)
+            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
+            # 检查水分子
-        info.has_radioactive_elements = bool(
+            try:
-            info.elements.intersection(self.RADIOACTIVE_ELEMENTS)
+                info.has_water_molecule = self._check_water_molecule(structure)
-        )
+            except:
+                info.has_water_molecule = False
 
-        # 判断可处理性
+            # 检查放射性元素
-        self._evaluate_processability(info)
+            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
 

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