如何计算多个 .xyz 文件的简单加法？

Question

我目前正在尝试编写一个 Python 程序，它将采用 2 个现有的 .xyz 文件（包含 3 列由空格分隔的值），遍历它们，从每列的等效位置添加数字列表，然后将这些值写入同一位置的单独 .txt 文件。

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 创建一个新文件，格式如下：

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

目前我的错误是：

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

在你的函数中：

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')

你需要用空格分割你的行，因为它只分割换行符（.readlines() 已经这样做了）。

What your code does: parts1 = "1 1 1"

What you want it to do: parts1 = ["1", "1", "1"]

用 .split() 分割第 1 行和第 2 行，改为在所有空格上分割。

编辑：您还需要将写入输出文件的部分缩进到循环内，因为 parts1 和 parts2 每次都会被覆盖。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

你的循环算法是错误的。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。

我建议你这样改写：

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

我会这样做：

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 文件的简单加法？

How can I compute simple addition on multiple .xyz files?

python

read-write