生肉-待完善

.idea/chemical_equation_balancer.iml

@@ -10,5 +10,6 @@
   <component name="PyDocumentationSettings">
     <option name="format" value="PLAIN" />
     <option name="myDocStringFormat" value="Plain" />
+    <option name="renderExternalDocumentation" value="true" />
   </component>
 </module>

.idea/other.xml

@@ -0,0 +1,7 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<project version="4">
+  <component name="PySciProjectComponent">
+    <option name="PY_SCI_VIEW" value="true" />
+    <option name="PY_SCI_VIEW_SUGGESTED" value="true" />
+  </component>
+</project>

equation_solver.py

@@ -1,3 +1,9 @@
+from fractions import Fraction
+
+import numpy as np
+import scipy as sp
+
+
 def solve_equation(eq):
     """
     配平化学方程式，返回配平后的化学方程式
@@ -15,12 +21,94 @@ def solve_equation(eq):
     :return: 配平后的化学方程式，与输入格式相同
     若无法配平，则返回 None
     """
-    # 使用加减消元法解方程组
-    # 依据：反应前后，每个元素的个数相等
-
-    # 用二维数组表示方程组的系数，用一维数组表示方程组的常数项
-
+    # 统计所有元素的种类
+    elements = set()
+    for each in eq['left']:
+        for atom in each['atoms']:
+            elements.add(list(atom.keys())[0])
+    for each in eq['right']:
+        for atom in each['atoms']:
+            elements.add(list(atom.keys())[0])
+    elements = list(elements)
+    # 构造系数矩阵
+    matrix = []
+    constant = []
+    for atom in elements:
+        # 遍历左边，左侧系数为正
+        row = []
+        for each in eq['left']:
+            for atom_ in each['atoms']:
+                if atom in atom_:
+                    row.append(atom_[atom])
+                    break
+            else:
+                row.append(0)
+        # 遍历右边，右侧系数为负
+        for each in eq['right']:
+            for atom_ in each['atoms']:
+                if atom in atom_:
+                    row.append(-atom_[atom])
+                    break
+            else:
+                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 = 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
 
+    # 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]
+    last_atom = list(last_substance['atoms'][0].keys())[0]
+    # 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
+    for each in eq['left']:
+        for atom in each['atoms']:
+            if last_atom in atom:
+                # 该生成物包含last_atom，则获得last_atom的总个数，等于系数*原子个数
+                sum_ += result[index] * atom[last_atom]
+                break
+        index += 1
+    for each in eq['right'][:-1]:
+        for atom in each['atoms']:
+            if last_atom in atom:
+                sum_ -= result[index] * atom[last_atom]
+                break
+        index += 1
+    result.append(sum_ / last_substance['atoms'][0][last_atom])
+    result = expand_to_int(*result)
+    for i, each in enumerate(eq['left']):
+        each['coefficient'] = result[i]
+    for i, each in enumerate(eq['right']):
+        each['coefficient'] = result[i + len(eq['left'])]
+    return eq
 
 
+def expand_to_int(*args):
+    """
+    将一系列小数同时扩大，全部转换为最接近的整数
 
+    :param args: 一系列小数
+    :return: 一系列整数
+    """
+    # 将所有小数转换为分数
+    fractions = []
+    for each in args:
+        fractions.append(Fraction(each).limit_denominator())
+    # 计算所有分数的最小公倍数
+    lcm = 1
+    for each in fractions:
+        lcm = lcm * each.denominator // np.gcd(lcm, each.denominator)
+    # 将所有分数扩大为最小公倍数
+    result = []
+    for each in fractions:
+        result.append(each.numerator * lcm // each.denominator)
+    return result

fraction.py

@@ -1,117 +0,0 @@
-class Fraction:
-    """
-    代表分数的类，包含分子和分母
-    提供加减乘除运算
-    """
-    def __init__(self, top, bottom):
-        self.num = top
-        self.den = bottom
-
-    def __str__(self):
-        return str(self.num) + "/" + str(self.den)
-
-    def __add__(self, otherfraction):
-        newnum = self.num * otherfraction.den + self.den * otherfraction.num
-        newden = self.den * otherfraction.den
-        return Fraction(newnum, newden)
-
-    def __sub__(self, otherfraction):
-        newnum = self.num * otherfraction.den - self.den * otherfraction.num
-        newden = self.den * otherfraction.den
-        return Fraction(newnum, newden)
-
-    def __mul__(self, otherfraction):
-        newnum = self.num * otherfraction.num
-        newden = self.den * otherfraction.den
-        return Fraction(newnum, newden)
-
-    def __truediv__(self, otherfraction):
-        newnum = self.num * otherfraction.den
-        newden = self.den * otherfraction.num
-        return Fraction(newnum, newden)
-
-    def __eq__(self, otherfraction):
-        firstnum = self.num * otherfraction.den
-        secondnum = otherfraction.num * self.den
-        return firstnum == secondnum
-
-    def __gt__(self, otherfraction):
-        firstnum = self.num * otherfraction.den
-        secondnum = otherfraction.num * self.den
-        return firstnum > secondnum
-
-    def __lt__(self, otherfraction):
-        firstnum = self.num * otherfraction.den
-        secondnum = otherfraction.num * self.den
-        return firstnum < secondnum
-
-    def __ge__(self, otherfraction):
-        firstnum = self.num * otherfraction.den
-        secondnum = otherfraction.num * self.den
-        return firstnum >= secondnum
-
-    def __le__(self, otherfraction):
-        firstnum = self.num * otherfraction.den
-        secondnum = otherfraction.num * self.den
-        return firstnum <= secondnum
-
-    def __ne__(self, otherfraction):
-        firstnum = self.num * otherfraction.den
-        secondnum = otherfraction.num * self.den
-        return firstnum != secondnum
-
-    def get_num(self):
-        return self.num
-
-    def get_den(self):
-        return self.den
-
-    def __radd__(self, otherfraction):
-        return self
-
-
-# 约分函数：将分数约分为最简分数
-def reduce_fraction(fraction):
-    """
-    将分数约分为最简分数
-
-    :param fraction: 分数，Fraction 类型
-    :return: 约分后的分数，Fraction 类型
-    """
-    # 求最大公约数
-    def gcd(a, b):
-        if b == 0:
-            return a
-        else:
-            return gcd(b, a % b)
-
-    g = gcd(fraction.get_num(), fraction.get_den())
-    return Fraction(fraction.get_num() // g, fraction.get_den() // g)
-
-
-# 通分函数：将多个分数通分
-def common_denominator(fractions):
-    """
-    将多个分数通分
-
-    :param fractions: 分数列表，Fraction 类型
-    :return: 通分后的分数列表，Fraction 类型
-    """
-    # 求最大公约数
-    def gcd(a, b):
-        if b == 0:
-            return a
-        else:
-            return gcd(b, a % b)
-
-    # 求最小公倍数
-    def lcm(a, b):
-        return a * b // gcd(a, b)
-
-    # 通分
-    denominator = 1
-    for fraction in fractions:
-        denominator = lcm(denominator, fraction.get_den())
-    for i in range(len(fractions)):
-        fractions[i] = Fraction(fractions[i].get_num() * denominator // fractions[i].get_den(), denominator)
-    return fractions

main.py

@@ -4,14 +4,17 @@
 # 按 双击 ⇧ 在所有地方搜索类、文件、工具窗口、操作和设置。
 
 import parser
-from validity_check import IllegalAtomException
+import equation_solver
 
 # 按间距中的绿色按钮以运行脚本。
 if __name__ == '__main__':
-    eq = input('请输入化学方程式：')
-    try:
-        print(parser.parse_equation(eq))
-    except IllegalAtomException as e:
-        print(e.args[0])
+    while True:
+        eq = input('请输入化学方程式：')
+        try:
+            eq = parser.parse_equation(eq)
+            equation_solver.solve_equation(eq)
+            print('化学方程式：', parser.format_equation(eq))
+        except Exception as e:
+            print(e.args[0])
 
 # 访问 https://www.jetbrains.com/help/pycharm/ 获取 PyCharm 帮助

parser.py

@@ -156,3 +156,27 @@ def parse_equation(eq):
         'left': left,
         'right': right
     }
+
+
+def format_molecule(molecule):
+    """
+    化学式的字典表示转化为字符串
+    :param molecule: 化学式的字典表示
+    :return: None
+    """
+    if molecule['coefficient'] != 1:
+        return str(molecule['coefficient']) + molecule['pretty_name']
+    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
+    :param eq: 化学方程式的字典表示
+    :return: 化学方程式的字符串表示
+    """
+    left = eq['left']
+    right = eq['right']
+    left = [format_molecule(molecule) for molecule in left]
+    right = [format_molecule(molecule) for molecule in right]
+    return ' + '.join(left) + ' => ' + ' + '.join(right)

requirements.txt

@@ -0,0 +1,2 @@
+numpy~=1.23.5
+scipy~=1.9.3