Question

我目前正在尝试编写一个Python程序，该程序将包含2个现有的.xyz文件（包含由空格分隔的3列值），循环遍历它们，从列表的每列中的等效位置添加数字，然后编写这些值在同一位置的单独.txt文件中。

例如，如果我有列表：

(line denoting number of atoms)
(comment line)
(atom symbol) 1 1 1
(atom symbol) 2 2 2
(atom symbol) 3 3 3

和列表：

(line denoting number of atoms)
(comment line)
(atom symbol) 3 3 3
(atom symbol) 2 2 2
(atom symbol) 1 1 1

我想让python以以下形式创建一个新文件：

(line denoting number of atoms)
(comment line)
(atom symbol) 4 4 4
(atom symbol) 4 4 4
(atom symbol) 4 4 4

目前我正在给我错误：

TypeError: float() argument must be a string or a number

我的代码是：

def sumen():
    infile_1 = input("Name of first file you wish to open as file using '.txt': ")
    infile_2 = input("Name of second file you wish to open as file using '.txt': ")
    outfile = input("Name the output file using '.txt': ")

    with open(infile_1, 'r') as myfile_1, open(infile_2, 'r') as myfile_2:
        for line1 in myfile_1.readlines():
            parts1 = line1.split('\n')
        for line2 in myfile_2.readlines():
            parts2 = line2.split('\n')

    with open(outfile, 'w') as outputfile:
        totalenergy = float(parts1) + float(parts2)

    print("The output was printed to:", outfile)

sumen()

Answer 1

在你的功能中：

with open(infile_1, 'r') as myfile_1, open(infile_2, 'r') as myfile_2:
    for line1 in myfile_1.readlines():
        parts1 = line1.split('\n')
    for line2 in myfile_2.readlines():
        parts2 = line2.split('\n')

您需要按空格分割线条，因为它只会拆分换行符号（ .readlines（）已经存在）。

您的代码的作用：parts1 = "1 1 1"

您希望它做什么：parts1 = ["1", "1", "1"]

将line1和line2与.split()分开，以便在所有空格上拆分。

编辑：您还需要将输出文件的写入部分缩进到循环内部，因为每次都会覆盖parts1和part2。尝试以类似于此的方式统一所有代码：

with open(infile_1, 'r') as myfile_1, open(infile_2, 'r') as myfile_2, open(outfile, 'w') as outputfile:
    for line1, line2 in zip(myfile_1.readlines(), myfile_2.readlines()):
        parts1 = line1.split()
        parts2 = line2.split()
        totalenergy = []
        for part1, part2 in zip(parts1, parts2):
            totalenergy.append(float(part1) + float(part2))
        outputfile.write(str(totalenergy) + '\n')

Answer 2

您的循环算法错误。你想要的是逐行解析file1和file2，并在移动到下一行之前一次处理每个文件的一行。

我建议你像这样重写：

with open(infile_1, 'r') as myfile_1, open(infile_2, 'r') as myfile_2, open(outfile, 'w') as myfile_3:
    f3 = []
    for (line1, line2) in zip(myfile_1.readlines(), myfile_2.readlines()):
        values1 = line1.split()[1:]
        values2 = line2.split()[1:]
        f3.append(' '.join([str(float(x) + float(y)) for x, y in zip(values1, values2)])+'\n')
        pass
    myfile_3.writelines(f3)

Answer 3

这是我将如何做到的：

def sumen():
    infile_1 = input("Name of first file you wish to open as file using '.txt': ")
    infile_2 = input("Name of second file you wish to open as file using '.txt': ")
    outfile = input("Name the output file using '.txt': ")

    with open(infile_1, 'r') as myfile_1, \
         open(infile_2, 'r') as myfile_2, \
         open(outfile, 'w') as outputfile:

        for _ in range(2):  # copy first two lines of first file (and advance second)
            outputfile.write(next(myfile_1))
            next(myfile_2)

        for (line1, line2) in zip(myfile_1, myfile_2):
            parts1 = line1.split()
            parts2 = line2.split()
            totalenergy = [float(parts1[i]) + float(parts2[i]) for i in range(1, len(parts1))]
            outputfile.write('{} {}\n'.format(parts1[0], ' '.join(map(str, totalenergy))))

    print("The output was printed to:", outfile)

sumen()

对于您的示例输入文件，这将生成一个如下所示的输出文件：

(line denoting number of atoms)
(comment line)
(atom symbol) 4.0 4.0 4.0
(atom symbol) 4.0 4.0 4.0
(atom symbol) 4.0 4.0 4.0

如何计算多个.xyz文件的简单添加？

3 个答案: