如何在 Python 中遍历文本文件的 N 行

How to interate over N lines of a text file in Python

您好,我正在尝试转换文件 disp.txt 来自:

116  C             0.12 -0.91  0.39    -0.40  0.31  0.85    -0.66 -0.18 -0.22
117  O             0.00 -0.02  0.00    -0.05  0.05  0.12    -0.57 -0.26 -0.29
116  C            -0.03 -0.04  0.00     0.01  0.09  0.19    -0.71 -0.21 -0.26
117  O            -0.14  0.88 -0.45     0.47 -0.33 -0.79     0.57  0.16  0.19

到disp.mol:

vibration 1
0.12  -0.91  0.39
0.0  -0.02  0.0
vibration 2
-0.4  0.31  0.85
-0.05  0.05  0.12
vibration 3
-0.66  -0.18  -0.22
-0.57  -0.26  -0.29
vibration 4 
-0.03 -0.04 0.00 
-0.14 0.88 -0.45
vibration 5 ...

I opened the disp.txt file using with open('disp.txt', 'w') as f:

Read in the lines using lines = f.readlines()

split the data using for x in lines: numbers = x.split()

then vib1.append(float(numbers[2])), vib2.append and stored them in vib1=[], vib2=[], etc.

当我需要以 disp.mol 中的格式存储我存储的数据时,我的问题就出现了。使用下面的代码,我能够从前两行获得前三个振动的输出,但我不确定如何在接下来的两行中执行相同的循环(以及如果我有更多 2N 行) .我也不确定如何对每次振动进行编号。对此有任何帮助,我们将不胜感激。

with open('disp.mol', 'w') as thisfile:
        thisfile.writelines('vibration')
        thisfile.writelines('\n')
        for x in range (0, 2):
                vib_one = str(vib1[x]) + '  ' +  str(vib2[x]) + '  ' +  str(vib3[x])
                thisfile.writelines(vib_one)
                thisfile.writelines('\n')
        thisfile.writelines('vibration')
        thisfile.writelines('\n')
        for x in range (0, 2):
                vib_two = str(vib4[x]) + '  ' +  str(vib5[x]) + '  ' +  str(vib6[x])
                thisfile.writelines(vib_two)
                thisfile.writelines('\n')
        thisfile.writelines('vibration')
        thisfile.writelines('\n')
        for x in range (0, 2):
                vib_three = str(vib7[x]) + '  ' +  str(vib8[x]) + '  ' +  str(vib9[x])
                thisfile.writelines(vib_three)
                thisfile.writelines('\n')

输出:

vibration
0.12  -0.91  0.39
0.0  -0.02  0.0
vibration
-0.4  0.31  0.85
-0.05  0.05  0.12
vibration
-0.66  -0.18  -0.22
-0.57  -0.26  -0.29

方法如下:

with open('disp.txt') as f, open('disp.mol','w') as out:
    vibration = 1
    for line in f:
        line1 = line.split()
        line2 = next(f).split() # also get next line
        for i in range(2,len(line1),3):
            out.write('vibration {}\n'.format(vibration))
            out.write(' '.join(line1[i:i+3])+'\n')
            out.write(' '.join(line2[i:i+3])+'\n')
            vibration += 1

输出:

vibration 1
0.12 -0.91 0.39
0.00 -0.02 0.00
vibration 2
-0.40 0.31 0.85
-0.05 0.05 0.12
vibration 3
-0.66 -0.18 -0.22
-0.57 -0.26 -0.29
vibration 4
-0.03 -0.04 0.00
-0.14 0.88 -0.45
vibration 5
0.01 0.09 0.19
0.47 -0.33 -0.79
vibration 6
-0.71 -0.21 -0.26
0.57 0.16 0.19