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我遇到了zip命令的问题。我对python相当陌生,用它来处理来自计算化学软件Gaussian的输入和输出。压缩两个列表给我适当的对,但洗牌项目的顺序
我的问题如下。我将原子序数和相应原子的坐标作为两个单独的列表提取出来,然后将其压缩在一起。 事情是,新创建的词典,虽然正确地将原子序数与相应的坐标关联起来,似乎会随机排列这些对的顺序。
这是我的代码:
str1 = lines[best_i + count].split()
str1 = list(filter(None, str1))
li_atoms.append(str1[1])
li_lines.append(str1[3] + " " + str1[4] + " " + str1[5] + "\n")
dict_lines = dict(zip(li_lines, li_atoms))
new_line = str1[1] + " " + str1[3] + " " + str1[4] + " " + str1[5] + "\n"
print(li_atoms)
print(li_lines)
print(new_line)
前4行是那里展示如何创建列表,然后我拉链。 这就是我得到:
['6', '6', '6', '6', '6', '6', '1', '1', '1', '1', '1', '8', '1', '8', '1', '1', '8', '1', '1', '8', '1', '1']
['-0.934843 0.899513 0.316846\n',
'-2.190300 1.027357 -0.281071\n',
'-2.985223 -0.106295 -0.461617\n',
'-2.532226 -1.360236 -0.051572\n',
'-1.273703 -1.473149 0.546850\n',
'-0.466792 -0.350395 0.736201\n',
'-2.544435 2.004569 -0.604798\n',
'-3.961332 -0.002247 -0.927404\n',
'-3.152766 -2.239891 -0.193462\n',
'-0.912684 -2.443561 0.876875\n',
'0.509490 -0.433361 1.204588\n',
'-0.107548 1.983966 0.517635\n',
'-0.544217 2.786118 0.189973\n',
'1.956069 -1.097186 -1.539946\n',
'0.995285 -1.167127 -1.420910\n',
'2.137200 -0.128588 -1.433795\n',
'2.906601 -0.987077 1.012487\n',
'3.770505 -1.401214 1.155911\n',
'2.616140 -1.289889 0.114737\n',
'2.585476 1.353513 -0.478949\n',
'1.755805 1.714987 -0.116377\n',
'2.904746 0.753703 0.231017\n']
{'-1.273703 -1.473149 0.546850\n': '6',
'-2.190300 1.027357 -0.281071\n': '6',
'-2.544435 2.004569 -0.604798\n': '1',
'2.585476 1.353513 -0.478949\n': '8',
'2.906601 -0.987077 1.012487\n': '8',
'-3.961332 -0.002247 -0.927404\n': '1',
'0.995285 -1.167127 -1.420910\n': '1',
'3.770505 -1.401214 1.155911\n': '1',
'-2.985223 -0.106295 -0.461617\n': '6',
'-0.544217 2.786118 0.189973\n': '1',
'2.616140 -1.289889 0.114737\n': '1',
'-0.912684 -2.443561 0.876875\n': '1',
'-2.532226 -1.360236 -0.051572\n': '6',
'1.755805 1.714987 -0.116377\n': '1',
'2.137200 -0.128588 -1.433795\n': '1',
'1.956069 -1.097186 -1.539946\n': '8',
'0.509490 -0.433361 1.204588\n': '1',
'-3.152766 -2.239891 -0.193462\n': '1',
'-0.934843 0.899513 0.316846\n': '6',
'2.904746 0.753703 0.231017\n': '1',
'-0.107548 1.983966 0.517635\n': '8',
'-0.466792 -0.350395 0.736201\n': '6'}
我想有以相同的顺序与上述两份名单是dictonnary。 感谢foir看着它。