【发布时间】：2020-04-16 20:01:58
【问题描述】：
所以我试图在一个字符串之后收集一系列数字。但是，字符串在我正在排序的文本块中的位置可能会发生很大变化。
这是我现在正在使用的完整代码：
echo name HF MP2 | cat > allE
for i in *.out
do grep "Slide" $i | cut -d "\\" -f2 | cat | tr -d '\n' > $i.name &&
grep "EUMP2" $i | cut -d "=" -f3 | cut -c 1-25 | tr '\n' ' ' >> $i.mp2 &&
grep 'AG\\HF' $i | cut -d "=" -f3 | cut -c 1-13 | tr '\n' ' ' >> $i.hf &&
paste $i.name >> $i.energies &&
paste $i.hf >> $i.energies &&
sed -i 's/[ABCEFGHIJKLMNOPQRSTUVWXYZ]//g' $i.mp2 &&
paste $i.mp2 >> $i.energies &&
transpose $i.energies >> $i.allE #temp.txt &&
#cat temp.txt > $i.energies
#echo $i is finished
done
echo see allE for energies
rm *.energies #temp.txt
rm *.name
rm *.mp2
我要搜索的字符串是 AG\HF。 问题是它正在搜索的数据可能看起来像（注意：这个数据中有实际的换行符，我认为这会导致一些问题）
1\1\GINC-N076\SP\RMP2-FC\CC-pVDZ\C12H12\R2536\09-Apr-2020\0\\# mp2/cc-
pVDZ\\Squish3_Slide0\\0,1\H,0,0.,2.4822,0.\C,0,0.,1.3948,0.\C,0,0.,-1.
3948,0.\C,0,1.2079,0.6974,0.\C,0,-1.2079,0.6974,0.\C,0,-1.2079,-0.6974
,0.\C,0,1.2079,-0.6974,0.\H,0,2.1497,1.2411,0.\H,0,-2.1497,1.2411,0.\H
,0,-2.1497,-1.2411,0.\H,0,2.1497,-1.2411,0.\H,0,0.,-2.4822,0.\C,0,0.,1
.3948,3.\C,0,0.,-1.3948,3.\C,0,1.2079,0.6974,3.\C,0,-1.2079,0.6974,3.\
C,0,-1.2079,-0.6974,3.\C,0,1.2079,-0.6974,3.\H,0,0.,2.4822,3.\H,0,2.14
97,1.2411,3.\H,0,-2.1497,1.2411,3.\H,0,-2.1497,-1.2411,3.\H,0,2.1497,-
1.2411,3.\H,0,0.,-2.4822,3.\\Version=ES64L-G09RevD.01\State=1-AG\HF=-4
61.3998608\MP2=-463.0005321\RMSD=3.490e-09\PG=D02H [SG"(C4H4),X(C8H8)]
\\@
或
1\1\GINC-N076\SP\RMP2-FC\CC-pVDZ\C12H12\R2536\09-Apr-2020\0\\# mp2/cc-
pVDZ\\Squish3.1_Slide0\\0,1\H,0,0.,2.4822,0.\C,0,0.,1.3948,0.\C,0,0.,-
1.3948,0.\C,0,1.2079,0.6974,0.\C,0,-1.2079,0.6974,0.\C,0,-1.2079,-0.69
74,0.\C,0,1.2079,-0.6974,0.\H,0,2.1497,1.2411,0.\H,0,-2.1497,1.2411,0.
\H,0,-2.1497,-1.2411,0.\H,0,2.1497,-1.2411,0.\H,0,0.,-2.4822,0.\C,0,0.
,1.3948,3.1\C,0,0.,-1.3948,3.1\C,0,1.2079,0.6974,3.1\C,0,-1.2079,0.697
4,3.1\C,0,-1.2079,-0.6974,3.1\C,0,1.2079,-0.6974,3.1\H,0,0.,2.4822,3.1
\H,0,2.1497,1.2411,3.1\H,0,-2.1497,1.2411,3.1\H,0,-2.1497,-1.2411,3.1\
H,0,2.1497,-1.2411,3.1\H,0,0.,-2.4822,3.1\\Version=ES64L-G09RevD.01\St
ate=1-AG\HF=-461.4104442\MP2=-463.0062587\RMSD=3.651e-09\PG=D02H [SG"(
C4H4),X(C8H8)]\\@
或
1\1\GINC-N076\SP\RMP2-FC\CC-pVDZ\C12H12\R2536\09-Apr-2020\0\\# mp2/cc-
pVDZ\\Squish3.3_Slide1.7\\0,1\H,0,0.,2.4822,0.\C,0,0.,1.3948,0.\C,0,0.
,-1.3948,0.\C,0,1.2079,0.6974,0.\C,0,-1.2079,0.6974,0.\C,0,-1.2079,-0.
6974,0.\C,0,1.2079,-0.6974,0.\H,0,2.1497,1.2411,0.\H,0,-2.1497,1.2411,
0.\H,0,-2.1497,-1.2411,0.\H,0,2.1497,-1.2411,0.\H,0,0.,-2.4822,0.\C,0,
0.,-0.3052,3.3\C,0,0.,-3.0948,3.3\C,0,1.2079,-1.0026,3.3\C,0,-1.2079,-
1.0026,3.3\C,0,-1.2079,-2.3974,3.3\C,0,1.2079,-2.3974,3.3\H,0,0.,0.782
2,3.3\H,0,2.1497,-0.4589,3.3\H,0,-2.1497,-0.4589,3.3\H,0,-2.1497,-2.94
11,3.3\H,0,2.1497,-2.9411,3.3\H,0,0.,-4.1822,3.3\\Version=ES64L-G09Rev
D.01\State=1-AG\HF=-461.436061\MP2=-463.0177441\RMSD=7.859e-09\PG=C02H
[SGH(C4H4),X(C8H8)]\\@
或
1\1\GINC-N076\SP\RMP2-FC\CC-pVDZ\C12H12\R2536\09-Apr-2020\0\\# mp2/cc-
pVDZ\\Squish3.6_Slide0.9\\0,1\H,0,0.,2.4822,0.\C,0,0.,1.3948,0.\C,0,0.
,-1.3948,0.\C,0,1.2079,0.6974,0.\C,0,-1.2079,0.6974,0.\C,0,-1.2079,-0.
6974,0.\C,0,1.2079,-0.6974,0.\H,0,2.1497,1.2411,0.\H,0,-2.1497,1.2411,
0.\H,0,-2.1497,-1.2411,0.\H,0,2.1497,-1.2411,0.\H,0,0.,-2.4822,0.\C,0,
0.,0.4948,3.6\C,0,0.,-2.2948,3.6\C,0,1.2079,-0.2026,3.6\C,0,-1.2079,-0
.2026,3.6\C,0,-1.2079,-1.5974,3.6\C,0,1.2079,-1.5974,3.6\H,0,0.,1.5822
,3.6\H,0,2.1497,0.3411,3.6\H,0,-2.1497,0.3411,3.6\H,0,-2.1497,-2.1411,
3.6\H,0,2.1497,-2.1411,3.6\H,0,0.,-3.3822,3.6\\Version=ES64L-G09RevD.0
1\State=1-AG\HF=-461.4376969\MP2=-463.0163868\RMSD=7.263e-09\PG=C02H [
SGH(C4H4),X(C8H8)]\\@
还有其他几种可能的组合。
目前，我正在使用 grep 和 = 作为分隔符，并且大约 60% 的时间都有效。
grep 如下所示：
grep 'AG\\HF' $i | cut -d "=" -f3 | cut -c 1-13 | tr '\n' ' ' >> $i.hf
这个 grep 会在同一个文件中出现多次。
非常感谢任何有关一致收集所需 13 个字符的建议。
最终结果应如下所示：
-461.4440942 -461.4441024 -461.4441114 -461.4441212 -461.4441321 -461.4441575 -461.4441725 -461.4441893 -461.444208 -461.4442289 -461.4442522 -461.444278 -461.4443063 -461.4443371 -461.4444054 -461.4444421 -461.4444798 -461.4445175 -461.4445544 -461.4445891
我实际得到的是所需输出和以下内容的组合：
-461.4417716\ -461.4413023\ 1-AG\HF -461.439848\M -461.4387568\ -461.4373225\ -461.4354367\ -461.4329522\ -461.4296709\ -461.4253285\ -461.419576\M -461.4119582\ 1-AG\HF -461.4432257\ -461.4431843\ -461.4431419\ -461.443098\M -461.4430519\ 1-AG\HF -461.4429461\ -461.4428799\ -461.4427974\ -461.4426902\ -461.4425469\ -461.4423525\ -461.4420882\ -461.4417302\ -461.4412489\ 1-AG\HF -461.439758\M -461.4386392\ -461.4371684\ -461.4352341\ -461.4326853\ -461.4293183\ -461.4248614\ -461.4189557\ -461.411132\M 1-AG\HF -461.4432226\ -461.443181\M -461.4431381\ -461.4430938\ -461.4430472\ 1-AG\HF -461.4429401\ -461.4428728\ -461.4427889\ -461.44268\MP -461.4425343\ -461.4423369\ -461.4420684\ -461.4417048\ -461.4412162\ 1-AG\HF -461.4397026\ -461.4385667\ -461.4370734\ -461.4351091\ -461.4325204\ -461.4291001\ -461.424572\M -461.4185707\ -461.4106184\ 1-AG\HF -461.4432215\ -461.4431798\ -461.4431369\ -461.4430924\ -461.4430457\ 1-AG\HF -461.442938\M -461.4428704\ -461.4427861\ -461.4426766\ -461.4425301\ -461.4423316\ -461.4420617\ -461.4416963\ -461.4412051\ 1-AG\HF -461.4396839\ -461.4385423\ -461.4370413\ -461.4350669\ -461.4324646\ -461.4290263\ -461.4244739\ -461.4184402\ -461.4104442\ 1-AG\HF
使用线
awk -v ORS=' ' -F= '$3 ~ /AG\\HF$/{print substr($4, 1, 12)}' $i >> $i.hf &&
所有输出都是
-4 -4 -4
【问题讨论】：
-
请为每个样本输入添加您的预期输出。
-
你的实际输出是多少？它与预期输出有何不同？
-
所有记录的长度是否相同？ （即是否可以按 XXX 个字符块而不是按行处理文件）。数据中是否总是存在起始标记和结束标记？
-
@ScottieH 它们的长度并不总是相同的，感兴趣的值也不总是出现在同一行。现在，每组数据（行数可变）以
1\1\GINC开头，以\\@结尾 -
@ScottieH 是的。如果脚本破坏了所需的文本，我已经让脚本通过并删除换行符。然后我调用 HF 作为分隔符并收集字符。