私は、ファイルから読みたい、「ee_pinkH1.xpk」 これは私のee_pinkH1.xpkファイルは次のようになります。特定の順序でファイルに書き出すにはどうすればよいですか?
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
私は、各ラインから特定の値を取り出し、にそれを書きたいです"tclust.txt"と呼ばれる別のファイル。現在、これは私のファイルの出力は次のようになります。これは私のコードです
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
:
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()
今、最初の行がどのように、ピーク2で始まり、そしてピーク1で終わりますピーク1から始めることができますか?