我想从文件“ee_pinkH1.xpk”中读入 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的值并将其写到另一个名为“tclust.txt”的文件中。目前，这是我的文件的输出:
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？
请您参考如下方法:
...在末尾附加条目，而不是将它们插入到最后一个条目之前。
peak_lines.append(value)
