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 :param eq: 化学方程式, 格式为 { 'left': [ { 'atoms': [ {'元素名称': 元素个数}, {'元素名称': 元素个数}, ... ], 'coefficient': 系数, 'pretty_name': 化学式的字符串表示 }, ... ], 'right': [ ... ] } :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 """ # 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.append(row) matrix = np.mat(matrix, int) # 求解线性方程组 try: 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] 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 print(result) 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