如何按特定顺序写入文件？答案

【问题标题】：How can I write out to a file in a specific order?如何按特定顺序写入文件？
【发布时间】：2018-01-07 06:40:34
【问题描述】：

我想从文件“ee_pinkH1.xpk”中读取这是我的 ee_pinkH1.xpk 文件的样子：

label dataset sw sf
1H 1H_2
NOESY_F1eF2e.nv
4807.69238281 4803.07373047
600.402832031 600.402832031
1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U 1H_2.L 1H_2.P 1H_2.W 1H_2.B 1H_2.E 1H_2.J 1H_2.U vol int stat comment flag0 flag8 flag9
0 {} 7.78881 0.02842 0.04763 ++ {0.0} {} {} 5.89277 0.07262 0.11966 ++ {0.0} {} 0.0 7.3981 0 {} 0 0 0
1 {} 7.61431 0.04366 0.07181 ++ {0.0} {} {} 5.87817 0.06830 0.11334 ++ {0.0} {} 0.0 5.5413 0 {} 0 0 0
2 {} 8.05367 0.02879 0.03707 ++ {0.0} {} {} 5.73575 0.07116 0.10207 ++ {0.0} {} 0.0 4.4803 0 {} 0 0 0
3 {} 7.16881 0.03259 0.04929 ++ {0.0} {} {} 5.73917 0.06553 0.10821 ++ {0.0} {} 0.0 5.4038 0 {} 0 0 0
4 {} 7.94518 0.02852 0.04924 ++ {0.0} {} {} 5.63447 0.12494 0.10869 ++ {0.0} {} 0.0 2.4702 0 {} 0 0 0
5 {} 7.65731 0.05419 0.07742 ++ {0.0} {} {} 5.65039 0.08312 0.12708 ++ {0.0} {} 0.0 4.3950 0 {} 0 0 0
6 {} 7.60002 0.04926 0.07038 ++ {0.0} {} {} 5.63917 0.13377 0.24062 ++ {0.0} {} 0.0 6.3350 0 {} 0 0 0
7 {} 7.53822 0.03728 0.08602 ++ {0.0} {} {} 5.64647 0.12031 0.17187 ++ {0.0} {} 0.0 11.4796 0 {} 0 0 0
8 {} 7.49302 0.03011 0.04301 ++ {0.0} {} {} 5.64581 0.10163 0.14260 ++ {0.0} {} 0.0 4.2979 0 {} 0 0 0
9 {} 7.38454 0.02958 0.04024 ++ {0.0} {} {} 5.64981 0.06854 0.10766 ++ {0.0} {} 0.0 4.7322 0 {} 0 0 0
10 {} 8.04667 0.03795 0.05967 ++ {0.0} {} {} 5.60118 0.07613 0.11373 ++ {0.0} {} 0.0 5.2641 0 {} 0 0 0
11 {} 7.89060 0.04859 0.05923 ++ {0.0} {} {} 5.60680 0.09108 0.10902 ++ {0.0} {} 0.0 3.9888 0 {} 0 0 0
12 {} 7.38360 0.03251 0.04058 ++ {0.0} {} {} 5.49793 0.05913 0.07784 ++ {0.0} {} 0.0 3.7279 0 {} 0 0 0
13 {} 7.66280 0.02544 0.06748 ++ {0.0} {} {} 5.48500 0.08846 0.11309 ++ {0.0} {} 0.0 3.9823 0 {} 0 0 0
14 {} 7.60046 0.06299 0.09462 ++ {0.0} {} {} 5.48296 0.09213 0.13565 ++ {0.0} {} 0.0 5.1588 0 {} 0 0 0
15 {} 7.30477 0.03561 0.03189 ++ {0.0} {} {} 5.45582 0.07882 0.06792 ++ {0.0} {} 0.0 2.5031 0 {} 0 0 0
16 {} 7.69287 0.04291 0.05129 ++ {0.0} {} {} 5.41687 0.09768 0.11328 ++ {0.0} {} 0.0 3.6440 0 {} 0 0 0
17 {} 7.53968 0.05164 0.09332 ++ {0.0} {} {} 5.38349 0.11427 0.19768 ++ {0.0} {} 0.0 7.4048 0 {} 0 0 0
18 {} 8.06684 0.02564 0.02865 ++ {0.0} {} {} 5.16953 0.10655 0.11644 ++ {0.0} {} 0.0 3.2906 0 {} 0 0 0
19 {} 7.44620 0.03758 0.00001 ++ {0.0} {} {} 5.18077 0.17121 0.00003 ++ {0.0} {} 0.0 1.4552 0 {} 0 0 0

我想从每一行中取出特定值并将其写入另一个名为“tclust.txt”的文件中。目前，这是我的文件输出的样子：

rbclust
Peak 2  7.61431 0.05  5.87817 0.05
Peak 3  8.05367 0.05  5.73575 0.05
Peak 4  7.16881 0.05  5.73917 0.05
Peak 5  7.94518 0.05  5.63447 0.05
Peak 6  7.65731 0.05  5.65039 0.05
Peak 7  7.60002 0.05  5.63917 0.05
Peak 8  7.53822 0.05  5.64647 0.05
Peak 9  7.49302 0.05  5.64581 0.05
Peak 10  7.38454 0.05  5.64981 0.05
Peak 11  8.04667 0.05  5.60118 0.05
Peak 12  7.89060 0.05  5.60680 0.05
Peak 13  7.38360 0.05  5.49793 0.05
Peak 14  7.66280 0.05  5.48500 0.05
Peak 15  7.60046 0.05  5.48296 0.05
Peak 16  7.30477 0.05  5.45582 0.05
Peak 17  7.69287 0.05  5.41687 0.05
Peak 18  7.53968 0.05  5.38349 0.05
Peak 19  8.06684 0.05  5.16953 0.05
Peak 20  7.44620 0.05  5.18077 0.05
Peak 1  7.78881 0.05  5.89277 0.05

这是我的代码：

import os
import sys
import re

i = 0;
contents_peak = []
peak_lines=[]
with open ("ee_pinkH1.xpk","r") as peakPPM:
    for PPM in peakPPM.readlines():
        float_num = re.findall("[\s][1-9]{1}\.[0-9]+",PPM)
        if (len(float_num)>1):
            i=i+1
            value = ('Peak ' + str(i) + ' '+  str(float_num[0])+ ' 0.05'+ '\n')
            peak_lines.insert(-1,value)
tclust_peak = open("tclust.txt","w+")
tclust_peak.write('rbclust \n')
for value in peak_lines:
    tclust_peak.write(value)
tclust_peak.close()

j = 0;
contents_atom = []
atom_lines=[]
with open ("peaks_ee.xpk","r") as atomName:
   for name in atomName.readlines():
        float_str = re.findall("\d\.H\d'?", name)
        if (len(float_str)>1):
            j = j+1
            value1 = ('Atom ' + str(j) + ' ' + str(float_str[0]) + ' ' + str(float_str[1]) + '\n')
             atom_lines.insert(-1,value1)

 tclust_atom = open("tclust.txt","a")
 for value1 in atom_lines:
     tclust_atom.write(value1)
 tclust_atom.close()

现在第一行从Peak 2开始，到Peak 1结束，怎么能从Peak 1开始呢？

【问题讨论】：

标签： python

【解决方案1】：

是的......或者你只是把它写在循环中。看这个： How can I open multiple files using "with open" in Python?

with open('a', 'w') as a, open('b', 'w') as b:
    do_something()

所以：

with open ("ee_pinkH1.xpk","r") as peakPPM, open("tclust.txt","w+") as tclust_peak:

#Loop...
   #Code here....
   tclust_peak.write('rbclust \n')
   value = "Peak {} {} 0.05".format(str(i), str(float_num[0])
   tclust_peak.write(value)

【讨论】：

【解决方案2】：

... 在末尾追加条目，而不是在最后一个条目之前插入它们。

peak_lines.append(value)

【讨论】：