修正了parser 矩阵运算还不完善

equation_solver.py

@@ -53,16 +53,22 @@ def solve_equation(eq):
                 row.append(0)
         # 取出row中的最后一个元素，反转后加入常数项
         constant.append(-row.pop())
+        matrix.append(row)
     matrix = np.mat(matrix, int)
-    print(matrix)
-    print(constant)
     # 求解线性方程组
     try:
-        result = sp.linalg.solve(matrix, constant).tolist()
-    except Exception as e:
-        print(e.args[0])
-        print('无解')
-        return None
+        result = np.linalg.solve(matrix, constant).tolist()
+    except np.linalg.LinAlgError:
+        # 将常数项取负，插入到矩阵的最后一列
+        constant = [-x for x in constant]
+        matrix = np.insert(matrix, matrix.shape[1], constant, axis=1)
+        # 再次尝试求解
+        try:
+            constant = np.zeros(matrix.shape[0], int)
+            result = sp.linalg.solve(matrix, constant).tolist()
+        except Exception as e:
+            print('无法配平' + str(e))
+            return None
 
     # 将结果写入化学方程式，最后一个生成物的系数需要计算得到
     last_substance = eq['right'][-1]
@@ -70,6 +76,7 @@ def solve_equation(eq):
     # 计算除最后一种生成物外的所有生成物包含last_atom的系数之和
     sum_ = 0
     index = 0
+    print(result)
     for each in eq['left']:
         for atom in each['atoms']:
             if last_atom in atom:

main.py

@@ -10,10 +10,13 @@ import equation_solver
 if __name__ == '__main__':
     while True:
         eq = input('请输入化学方程式：')
+        if eq == 'exit':
+            break
         try:
             eq = parser.parse_equation(eq)
-            equation_solver.solve_equation(eq)
-            print('化学方程式：', parser.format_equation(eq))
+            eq = equation_solver.solve_equation(eq)
+            if eq is not None:
+                print('化学方程式：', parser.format_equation(eq))
         except Exception as e:
             print(e.args[0])
 

parser.py

@@ -49,21 +49,30 @@ def parse_atomic_clusters(atomic_clusters):
     """
     将原子团转化为字典
     :param atomic_clusters: 经过parse_molecule处理后的原子团
-    如(ClO)2->['(', 'Cl', 'O', ')2']
+    如(ClO)2->['(', 'Cl', 'O', ')', '2']
     :return: 原子团的字典表示
     """
     # 去除首括号
     atomic_clusters = atomic_clusters[1:]
     # 去除尾括号，解析尾括号后的数值作为原子团系数
-    if atomic_clusters[-1][-1].isdigit():
-        coefficient = int(atomic_clusters[-1][-1])
-        atomic_clusters = atomic_clusters[:-1]
+    if atomic_clusters[-1].isdigit():
+        coefficient = int(atomic_clusters[-1])
+        atomic_clusters = atomic_clusters[:-2]
     elif atomic_clusters[-1] == ')':
         coefficient = 1
     else:
         raise ValueError('无效的原子团系数')
     # 解析原子团
     atoms = []
+    for i in range(len(atomic_clusters)):
+        if atomic_clusters[i].isdigit():
+            while atomic_clusters[i - 1] == '':
+                i -= 1
+                if i == 0:
+                    raise ValueError('系数错误')
+            atomic_clusters[i - 1] += atomic_clusters[i]
+            atomic_clusters[i] = ''
+    atomic_clusters = [atom for atom in atomic_clusters if atom != '']
     for atom in atomic_clusters:
         atoms.append(parse_atom(atom))
     return {
@@ -86,27 +95,30 @@ def parse_molecule(molecule):
     :param molecule: 化学式
     :return: 化学式的字典表示
     """
-    pretty_name = ''
     if molecule[0].isdigit():
         coefficient = int(molecule[0])
         pretty_name = molecule = molecule[1:]
     else:
         coefficient = 1
         pretty_name = molecule
-    # 以大写字母为分隔符，分割化学式
-    molecule = re.split(r'([A-Z][a-z]*)', molecule)
+    # 以大写字母和括号为分隔符，分割化学式
+    molecule = re.split('([A-Z][a-z]*|\(|\))', molecule)
     molecule = [i for i in molecule if i != '']
     # 将原子团提取出来单独处理
     atomic_clusters = []
     for i in range(len(molecule)):
         if molecule[i] == '(':
             j = i + 1
-            while molecule[j][0] != ')':
+            # 当molecule内不包含右括号
+            while ')' not in molecule[j]:
                 j += 1
                 if j == len(molecule):
                     raise ValueError('括号不匹配')
             for k in range(i, j + 1):
                 atomic_clusters.append(molecule[k])
+            if j + 1 < len(molecule) and molecule[j + 1].isdigit():
+                atomic_clusters.append(molecule[j + 1])
+                molecule[j + 1] = ''
             for k in range(i, j + 1):
                 molecule[k] = ''
         # 如果出现单个数字，说明该数字是系数，将其追加到上一个原子/原子团（非空字符串）的后面
@@ -169,6 +181,7 @@ def format_molecule(molecule):
     else:
         return molecule['pretty_name']
 
+
 def format_equation(eq):
     """
     将化学方程式的字典表示转化为字符串，需要包含系数
@@ -179,4 +192,10 @@ def format_equation(eq):
     right = eq['right']
     left = [format_molecule(molecule) for molecule in left]
     right = [format_molecule(molecule) for molecule in right]
-    return ' + '.join(left) + ' => ' + ' + '.join(right)
+    return ' + '.join(left) + ' => ' + ' + '.join(right)
+
+
+if __name__ == '__main__':
+    eq = input('测试parser：请输入分子式：')
+    parsed_eq = parse_molecule(eq)
+    print('解析结果：', parsed_eq)