增加扩胞逻辑

src/analysis/structure_inspector.py

@@ -64,9 +64,10 @@ class StructureInfo:
     is_binary_compound: bool = False
 
     # 共占位详细分析（新增）
-    cation_has_partial_occupancy: bool = False  # 目标阳离子共占位
-    anion_has_partial_occupancy: bool = False  # 阴离子共占位
-    other_has_partial_occupancy: bool = False  # 其他元素共占位（需扩胞）
+    cation_with_vacancy: bool = False           # Li与空位共占位（不需处理）
+    cation_with_other_cation: bool = False      # Li与其他阳离子共占位（需扩胞）
+    anion_has_partial_occupancy: bool = False   # 阴离子共占位
+    other_has_partial_occupancy: bool = False   # 其他元素共占位（需扩胞）
     expansion_info: ExpansionInfo = field(default_factory=ExpansionInfo)
 
     # 可处理性
@@ -218,14 +219,17 @@ class StructureInspector:
                         continue
         return None
 
+    # 在 StructureInspector 类中，替换 _analyze_partial_occupancy 方法
+
     def _analyze_partial_occupancy(self, structure: Structure, info: StructureInfo):
         """
-        分析共占位情况（核心逻辑）
+        分析共占位情况（修正版）
 
         关键规则：
-        - 目标阳离子(Li)的共占位 → 不可处理
-        - 阴离子的共占位 → 需要扩胞，但通常不处理
-        - 其他阳离子的共占位 → 需要扩胞处理
+        - Li与空位共占位 → 不需要处理（cation_with_vacancy）
+        - Li与其他阳离子共占位 → 需要扩胞（cation_with_other_cation）
+        - 阴离子共占位 → 通常不处理
+        - 其他阳离子共占位 → 需要扩胞
         """
         occupancy_dict = defaultdict(list)  # {occupation: [site_indices]}
         occupancy_elements = {}  # {occupation: [elements]}
@@ -234,60 +238,118 @@ class StructureInspector:
             site_species = site.species
             species_string = str(site.species)
 
-            # 检查是否有多个物种占据同一位点
-            if len(site_species) > 1:
-                info.has_partial_occupancy = True
+            # 提取各元素及其占据率
+            species_occu = {}  # {element: occupancy}
+            for sp, occu in site_species.items():
+                elem = sp.symbol if hasattr(sp, 'symbol') else str(sp)
+                elem = self._get_element_from_species_string(elem)
+                if elem:
+                    species_occu[elem] = occu
 
-                # 提取各元素符号
-                elements_at_site = []
-                for sp in site_species.keys():
-                    elem = sp.symbol if hasattr(sp, 'symbol') else str(sp)
-                    elem = self._get_element_from_species_string(elem)
-                    if elem:
-                        elements_at_site.append(elem)
+            total_occupancy = sum(species_occu.values())
+            elements_at_site = list(species_occu.keys())
 
-                # 判断是否涉及目标阳离子
-                if self.target_cation in elements_at_site:
-                    info.cation_has_partial_occupancy = True
+            # 检查是否有部分占据
+            has_partial = any(occu < 1.0 for occu in species_occu.values()) or len(species_occu) > 1
 
+            if not has_partial:
+                continue
+
+            info.has_partial_occupancy = True
+
+            # 判断Li的共占位情况
+            if self.target_cation in elements_at_site:
+                li_occu = species_occu.get(self.target_cation, 0)
+                other_elements = [e for e in elements_at_site if e != self.target_cation]
+
+                if not other_elements and li_occu < 1.0:
+                    # Li与空位共占位（Li占据率<1，但没有其他元素）
+                    info.cation_with_vacancy = True
+                elif other_elements:
+                    # Li与其他元素共占位
+                    other_are_anions = all(e in self.target_anions for e in other_elements)
+                    if other_are_anions:
+                        # Li与阴离子共占位（罕见，标记为阴离子共占位）
+                        info.anion_has_partial_occupancy = True
+                    else:
+                        # Li与其他阳离子共占位 → 需要扩胞
+                        info.cation_with_other_cation = True
+
+                        # 记录需要扩胞的占据率（取非Li元素的占据率）
+                        for elem in other_elements:
+                            if elem not in self.target_anions:
+                                occu = species_occu.get(elem, 0)
+                                if occu > 0 and occu < 1.0:
+                                    occupancy_dict[occu].append(i)
+                                    occupancy_elements[occu] = elements_at_site
+            else:
+                # 不涉及Li的位点
                 # 判断是否涉及阴离子
                 if any(elem in self.target_anions for elem in elements_at_site):
                     info.anion_has_partial_occupancy = True
-
-                # 判断是否涉及其他元素（需要扩胞处理的情况）
-                other_elements = [e for e in elements_at_site
-                                 if e != self.target_cation and e not in self.target_anions]
-                if other_elements:
+                else:
+                    # 其他阳离子的共占位 → 需要扩胞
                     info.other_has_partial_occupancy = True
 
-                    # 获取占据率（取非目标阳离子的占据率）
-                    occu = self._get_occupancy_from_species_string(
-                        species_string,
-                        self.target_cation_variants
-                    )
-                    if occu is not None and occu != 1.0:
-                        occupancy_dict[occu].append(i)
-                        occupancy_elements[occu] = elements_at_site
-
-            # 检查单一物种的部分占据
-            for specie, occupancy in site_species.items():
-                if occupancy < 1.0:
-                    info.has_partial_occupancy = True
-                    elem = specie.symbol if hasattr(specie, 'symbol') else str(specie)
-                    elem = self._get_element_from_species_string(elem)
-
-                    if elem == self.target_cation:
-                        info.cation_has_partial_occupancy = True
-                    elif elem in self.target_anions:
-                        info.anion_has_partial_occupancy = True
-                    else:
-                        info.other_has_partial_occupancy = True
-                        occupancy_dict[occupancy].append(i)
-                        occupancy_elements[occupancy] = [elem]
+                    # 获取占据率
+                    for elem, occu in species_occu.items():
+                        if occu > 0 and occu < 1.0:
+                            occupancy_dict[occu].append(i)
+                            occupancy_elements[occu] = elements_at_site
+                            break  # 只记录一次
 
         # 计算扩胞信息
         self._calculate_expansion_info(info, occupancy_dict, occupancy_elements)
 
+    def _evaluate_processability(self, info: StructureInfo):
+        """评估可处理性（修正版）"""
+        skip_reasons = []
+
+        if not info.is_valid:
+            skip_reasons.append("无法解析CIF文件")
+
+        if not info.contains_target_cation:
+            skip_reasons.append(f"不含{self.target_cation}")
+
+        if info.anion_mode == "none":
+            skip_reasons.append("不含目标阴离子")
+
+        if info.is_binary_compound:
+            skip_reasons.append("二元化合物")
+
+        if info.has_radioactive_elements:
+            skip_reasons.append("含放射性元素")
+
+        # Li与空位共占位 → 不需要处理（不加入skip_reasons）
+        # info.cation_with_vacancy 不影响可处理性
+
+        # Li与其他阳离子共占位 → 需要扩胞（如果扩胞因子合理则可处理）
+        if info.cation_with_other_cation:
+            if info.expansion_info.can_expand:
+                info.needs_expansion = True
+            else:
+                skip_reasons.append(f"{self.target_cation}与其他阳离子共占位且{info.expansion_info.skip_reason}")
+
+        # 阴离子共占位 → 不处理
+        if info.anion_has_partial_occupancy:
+            skip_reasons.append("阴离子存在共占位")
+
+        if info.has_water_molecule:
+            skip_reasons.append("含水分子")
+
+        # 其他阳离子共占位（不涉及Li）→ 需要扩胞
+        if info.other_has_partial_occupancy:
+            if info.expansion_info.can_expand:
+                info.needs_expansion = True
+            else:
+                skip_reasons.append(info.expansion_info.skip_reason)
+
+        if skip_reasons:
+            info.can_process = False
+            info.skip_reason = "; ".join(skip_reasons)
+        else:
+            info.can_process = True
+
     def _calculate_expansion_info(
         self,
         info: StructureInfo,