增加扩胞逻辑

src/analysis/database_analyzer.py

@@ -316,4 +316,46 @@ class DatabaseAnalyzer:
         if report.cation_containing_count > 0:
             for anion, count in report.anion_distribution.items():
                 report.anion_ratios[anion] = \
-                    count / report.cation_containing_count
+                    count / report.cation_containing_count
+
+    def to_dict(self) -> dict:
+        """转换为可序列化的字典"""
+        import json
+        from dataclasses import asdict, fields
+
+        result = {}
+        for field in fields(self):
+            value = getattr(self, field.name)
+
+            # 处理 set 类型
+            if isinstance(value, set):
+                result[field.name] = list(value)
+            # 处理 StructureInfo 列表
+            elif field.name == 'all_structures':
+                result[field.name] = []  # 不保存详细结构信息，太大
+            else:
+                result[field.name] = value
+
+        return result
+
+    def save(self, path: str):
+        """保存报告到JSON文件"""
+        import json
+        with open(path, 'w', encoding='utf-8') as f:
+            json.dump(self.to_dict(), f, indent=2, ensure_ascii=False)
+        print(f"✅ 报告已保存到: {path}")
+
+    @classmethod
+    def load(cls, path: str) -> 'DatabaseReport':
+        """从JSON文件加载报告"""
+        import json
+        with open(path, 'r', encoding='utf-8') as f:
+            d = json.load(f)
+
+        # 处理 set 类型
+        if 'target_anions' in d:
+            d['target_anions'] = set(d['target_anions'])
+        if 'all_structures' not in d:
+            d['all_structures'] = []
+
+        return cls(**d)

src/analysis/structure_inspector.py

@@ -122,15 +122,7 @@ class StructureInspector:
         }
 
     def inspect(self, file_path: str) -> StructureInfo:
-        """
+        """分析单个CIF文件"""
-        分析单个CIF文件
-
-        Args:
-            file_path: CIF文件路径
-
-        Returns:
-            StructureInfo: 分析结果
-        """
         import os
         info = StructureInfo(
             file_path=file_path,
@@ -145,24 +137,29 @@ class StructureInspector:
             info.error_message = f"读取CIF失败: {str(e)}"
             return info
 
-        # 结构读取成功，标记为有效
         info.is_valid = True
 
-        # 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
+            # ===== 关键修复：正确提取元素符号 =====
-            info.elements = {str(el) for el in structure.composition.elements}
+            # structure.composition.elements 返回 Element 对象列表
+            # 需要用 .symbol 属性获取字符串
+            element_symbols = set()
+            for el in structure.composition.elements:
+                # el 是 Element 对象，el.symbol 是字符串如 "Li"
+                element_symbols.add(el.symbol)
+
+            info.elements = element_symbols
             info.num_sites = structure.num_sites
             info.formula = structure.composition.reduced_formula
 
             # 检查是否为二元化合物
-            info.is_binary_compound = len(structure.composition.elements) == 2
+            info.is_binary_compound = len(element_symbols) == 2
 
-            # 检查是否含有目标阳离子
+            # ===== 关键修复：直接比较字符串 =====
-            info.contains_target_cation = self.target_cation in info.elements
+            info.contains_target_cation = self.target_cation in element_symbols
 
             # 检查阴离子类型
-            info.anion_types = info.elements.intersection(self.target_anions)
+            info.anion_types = element_symbols.intersection(self.target_anions)
             if len(info.anion_types) == 0:
                 info.anion_mode = "none"
             elif len(info.anion_types) == 1: