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使用 awk/sed 更改列

[英]Using awk/sed to change columns

 原文  2021-02-21 18:58:36  4   2    awk/ sed/ text-processing

问题描述

This is the text file I have:这是我拥有的文本文件：

@<TRIPOS>MOLECULE
*****
 22 22 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C4         24.2940  -24.1240   -0.0710 C.3   167  JZ4167     -0.0650
      2 C7         21.5530  -27.2140   -4.1120 C.ar  167  JZ4167     -0.0613
      3 C8         22.0680  -26.7470   -5.3310 C.ar  167  JZ4167     -0.0583
      4 C9         22.6710  -25.5120   -5.4480 C.ar  167  JZ4167     -0.0199
      5 C10        22.7690  -24.7300   -4.2950 C.ar  167  JZ4167      0.1200
      6 C11        21.6930  -26.4590   -2.9540 C.ar  167  JZ4167     -0.0551
      7 C12        22.2940  -25.1870   -3.0750 C.ar  167  JZ4167     -0.0060
      8 C13        22.4630  -24.4140   -1.8080 C.3   167  JZ4167     -0.0245
      9 C14        23.9250  -24.7040   -1.3940 C.3   167  JZ4167     -0.0518
     10 OAB        23.4120  -23.5360   -4.3420 O.3   167  JZ4167     -0.5065
     11 H          25.3133  -24.3619    0.1509 H       1  UNL1        0.0230
     12 H          23.6591  -24.5327    0.6872 H       1  UNL1        0.0230
     13 H          24.1744  -23.0611   -0.1016 H       1  UNL1        0.0230
     14 H          21.0673  -28.1238   -4.0754 H       1  UNL1        0.0618
     15 H          21.9931  -27.3472   -6.1672 H       1  UNL1        0.0619
     16 H          23.0361  -25.1783   -6.3537 H       1  UNL1        0.0654
     17 H          21.3701  -26.8143   -2.0405 H       1  UNL1        0.0621
     18 H          21.7794  -24.7551   -1.0588 H       1  UNL1        0.0314
     19 H          22.2659  -23.3694   -1.9301 H       1  UNL1        0.0314
     20 H          24.5755  -24.2929   -2.1375 H       1  UNL1        0.0266
     21 H          24.0241  -25.7662   -1.3110 H       1  UNL1        0.0266
     22 H          23.7394  -23.2120   -5.1580 H       1  UNL1        0.2921
@<TRIPOS>BOND
     1     4     3   ar
     2     4     5   ar
     3     3     2   ar
     4    10     5    1
     5     5     7   ar
     6     2     6   ar
     7     7     6   ar
     8     7     8    1
     9     8     9    1
    10     9     1    1
    11     1    11    1
    12     1    12    1
    13     1    13    1
    14     2    14    1
    15     3    15    1
    16     4    16    1
    17     6    17    1
    18     8    18    1
    19     8    19    1
    20     9    20    1
    21     9    21    1
    22    10    22    1

What I want to do is replace the second last column ie the column with JZ4167 and UNL1, and have it be entirely JZ4, and the third last column to be all 1s.我想要做的是替换倒数第二列，即用 JZ4167 和 UNL1 的列，让它完全是 JZ4，倒数第三列全为 1。

So my expected output is:所以我预期的 output 是：

@<TRIPOS>MOLECULE
*****
 22 22 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C4         24.2940  -24.1240   -0.0710 C.3     1  JZ4        -0.0650
      2 C7         21.5530  -27.2140   -4.1120 C.ar    1  JZ4        -0.0613
      3 C8         22.0680  -26.7470   -5.3310 C.ar    1  JZ4        -0.0583
      4 C9         22.6710  -25.5120   -5.4480 C.ar    1  JZ4        -0.0199
      5 C10        22.7690  -24.7300   -4.2950 C.ar    1  JZ4         0.1200
      6 C11        21.6930  -26.4590   -2.9540 C.ar    1  JZ4        -0.0551
      7 C12        22.2940  -25.1870   -3.0750 C.ar    1  JZ4        -0.0060
      8 C13        22.4630  -24.4140   -1.8080 C.3     1  JZ4        -0.0245
      9 C14        23.9250  -24.7040   -1.3940 C.3     1  JZ4        -0.0518
     10 OAB        23.4120  -23.5360   -4.3420 O.3     1  JZ4        -0.5065
     11 H          25.3133  -24.3619    0.1509 H       1  JZ4         0.0230
     12 H          23.6591  -24.5327    0.6872 H       1  JZ4         0.0230
     13 H          24.1744  -23.0611   -0.1016 H       1  JZ4         0.0230
     14 H          21.0673  -28.1238   -4.0754 H       1  JZ4         0.0618
     15 H          21.9931  -27.3472   -6.1672 H       1  JZ4         0.0619
     16 H          23.0361  -25.1783   -6.3537 H       1  JZ4         0.0654
     17 H          21.3701  -26.8143   -2.0405 H       1  JZ4         0.0621
     18 H          21.7794  -24.7551   -1.0588 H       1  JZ4         0.0314
     19 H          22.2659  -23.3694   -1.9301 H       1  JZ4         0.0314
     20 H          24.5755  -24.2929   -2.1375 H       1  JZ4         0.0266
     21 H          24.0241  -25.7662   -1.3110 H       1  JZ4         0.0266
     22 H          23.7394  -23.2120   -5.1580 H       1  JZ4         0.2921
@<TRIPOS>BOND
     1     4     3   ar
     2     4     5   ar
     3     3     2   ar
     4    10     5    1
     5     5     7   ar
     6     2     6   ar
     7     7     6   ar
     8     7     8    1
     9     8     9    1
    10     9     1    1
    11     1    11    1
    12     1    12    1
    13     1    13    1
    14     2    14    1
    15     3    15    1
    16     4    16    1
    17     6    17    1
    18     8    18    1
    19     8    19    1
    20     9    20    1
    21     9    21    1
    22    10    22    1

I have been using sed to replace JZ4167 to JZ4 and UNL1 to JZ4, using sed 's/JZ4167/JZ4/g' myfile and sed 's/UNL1/JZ4/g' myfile , but I can't do sed 's/167/1/g' myfile safely, since I might have a 167 in my coordinates, and I don't want to mess up my coordinates. I have been using sed to replace JZ4167 to JZ4 and UNL1 to JZ4, using sed 's/JZ4167/JZ4/g' myfile and sed 's/UNL1/JZ4/g' myfile , but I can't do sed 's/167/1/g' myfile安全，因为我的坐标中可能有167 ，我不想弄乱我的坐标。 I was wondering if there was a way to do this with awk or something of that sort.我想知道是否有办法用 awk 或类似的东西来做到这一点。

Any advice would be appreciated.任何意见，将不胜感激。

2 个解决方案

解决方案1
 4 已采纳  2021-02-21 19:18:14

Assuming you want to preserve column widths, this may be what you want:假设您想保留列宽，这可能是您想要的：

$ cat tst.awk
/^@/ {
    inBlock=( $1 == "@<TRIPOS>ATOM" ? 1 : 0 )
    print
    next
}
inBlock {
    $0 = substr($0,1,53) sprintf("%3s  %-10s %7s",1,"JZ4",$NF)
}
{ print }


$ awk -f tst.awk file
@<TRIPOS>MOLECULE
*****
 22 22 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C4         24.2940  -24.1240   -0.0710 C.3     1  JZ4        -0.0650
      2 C7         21.5530  -27.2140   -4.1120 C.ar    1  JZ4        -0.0613
      3 C8         22.0680  -26.7470   -5.3310 C.ar    1  JZ4        -0.0583
      4 C9         22.6710  -25.5120   -5.4480 C.ar    1  JZ4        -0.0199
      5 C10        22.7690  -24.7300   -4.2950 C.ar    1  JZ4         0.1200
      6 C11        21.6930  -26.4590   -2.9540 C.ar    1  JZ4        -0.0551
      7 C12        22.2940  -25.1870   -3.0750 C.ar    1  JZ4        -0.0060
      8 C13        22.4630  -24.4140   -1.8080 C.3     1  JZ4        -0.0245
      9 C14        23.9250  -24.7040   -1.3940 C.3     1  JZ4        -0.0518
     10 OAB        23.4120  -23.5360   -4.3420 O.3     1  JZ4        -0.5065
     11 H          25.3133  -24.3619    0.1509 H       1  JZ4         0.0230
     12 H          23.6591  -24.5327    0.6872 H       1  JZ4         0.0230
     13 H          24.1744  -23.0611   -0.1016 H       1  JZ4         0.0230
     14 H          21.0673  -28.1238   -4.0754 H       1  JZ4         0.0618
     15 H          21.9931  -27.3472   -6.1672 H       1  JZ4         0.0619
     16 H          23.0361  -25.1783   -6.3537 H       1  JZ4         0.0654
     17 H          21.3701  -26.8143   -2.0405 H       1  JZ4         0.0621
     18 H          21.7794  -24.7551   -1.0588 H       1  JZ4         0.0314
     19 H          22.2659  -23.3694   -1.9301 H       1  JZ4         0.0314
     20 H          24.5755  -24.2929   -2.1375 H       1  JZ4         0.0266
     21 H          24.0241  -25.7662   -1.3110 H       1  JZ4         0.0266
     22 H          23.7394  -23.2120   -5.1580 H       1  JZ4         0.2921
@<TRIPOS>BOND
     1     4     3   ar
     2     4     5   ar
     3     3     2   ar
     4    10     5    1
     5     5     7   ar
     6     2     6   ar
     7     7     6   ar
     8     7     8    1
     9     8     9    1
    10     9     1    1
    11     1    11    1
    12     1    12    1
    13     1    13    1
    14     2    14    1
    15     3    15    1
    16     4    16    1
    17     6    17    1
    18     8    18    1
    19     8    19    1
    20     9    20    1
    21     9    21    1
    22    10    22    1

解决方案2
 1  2021-02-22 00:30:05

A sed one-liner: sed ：

sed '/^@<TRIPOS>ATOM$/,/^@/{/^@/!s/.\{16\}\(.\{7\}\)$/  1  JZ4        \1/;}' file

It operates on an address range, from the line consisting of @<TRIPOS>ATOM to the line beginning with the @ .它在地址范围内运行，从由@<TRIPOS>ATOM组成的行到以@开头的行。 Since lines of interest are fixed-width, it modifies the last 23 characters, keeping the last 7 characters, regardless of the contents of the line.由于感兴趣的行是固定宽度的，因此它会修改最后 23 个字符，保留最后 7 个字符，而不管该行的内容如何。

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