增加扩胞逻辑

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