在awk中，搜索CURENT线一定的列 [英] In awk, search for some certain columns of a curent line

问题描述

我有一个名为 c_FROM_V_273_008245_50_neighbours_SYMREMO.out ，看起来像：

 非等效原子NEIGHBORSN =表示邻居数目距离r
氢原子n R / ANG R / AU NEIGHBORS（ATOM标签及细胞指数）
1 CA 1 2.4055 4.5458 7 O 0 0 0
1 CA 1 2.4058 4.5463 10 O 0-1 0
1 CA 1 2.4356 4.6026 14 O 0 0 0
。
。
。
 

如果我想在搜索距离 R / ANG 为 1 CA 7 O ，这将是 2.4055

我创造了这个脚本： search_for_distance.awk

  {如果（$ 0〜非等效原子邻居）{FLAG = 1}};
 ＃如果该文件的当前行以该字符串开头，我们ASIGN它标志= 1    {如果（FLAG == 1）
            {如果（$ 0〜^ 1 CA）{LINE = $ 0;
            出口}
            }
    };
    ＃我在这里每行搜索CA 1 END {VOL​​ =文件名;
 ＃文件名是：c_FROM_V_273_008245_50_neighbours_SYMREMO.out
 ＃我的本意是用2列的新文件，以结束：
 ＃量和距离。
 ＃注意文件名中包含音量：273.008245 GSUB（^ * _ V _。，，VOL）;
 GSUB（_，VOL。）;
 GSUB（。50.neighbours.SYMREMO.out，，VOL）;
 ＃有些换人做c_FROM_V_273_008245_50_neighbours_SYMREMO.out
 ＃是273.008245 ＃截至目前运行的输出：
 ＃search_for_distance.awk -f c_FROM_V_273_008245_50_neighbours_SYMREMO.out
 ＃如下： ＃273.008245 1 CA 1 2.4055 4.5458 7 O 0 0 0 ＃所以，我需要采取LINE和只能提取列4。
 ＃这是由拆分命令来完成： {分割（LINE，数组，）} 打印VOL，数组[4]}
 

运行的输出：
search_for_distance.awk -f c_FROM_V_273_008245_50_neighbours_SYMREMO.out
如下：

  273.008245 2.4055
 

注意，脚本印刷 1 CA ，这恰好是 1 CA 70 1日亮相，这就是我想要的。

但现在我需要为搜索第一appearence许多距离运行此...

我想搜索 1 CA 14 O 距离的首次亮相。
我只需要修改code，其中我从行开始搜索以 1 CA 的第一位：

  {如果（$ 0〜非等效原子邻居）{FLAG = 1}};
 ＃如果当前行以该字符串开头，我们ASIGN它标志= 1    {如果（FLAG == 1）
            {如果（$ 0〜^ 1 CA）{LINE = $ 0;
            出口}
            }
    };
 

我怎么能引入一个以搜索 1 CA 14 O ？

像

的东西

  {如果（FLAG == 1）
            {如果（$ 0〜/ 1 CA＆安培;＆安培; / 14 O）{LINE = $ 0;
            出口}
            }
    };
 

非常感谢你的帮助。

解决方案

  

我要搜索中的R / ANG CA 7 O的距离为1，在这种情况下是2.4055

  $的awk'$ 1 == 1安培;＆安培; $ 2 ==CA＆放大器;＆安培; $ 6个== 7和;＆安培; $ 7 ==O{打印$ 4}'文件
2.4055
 

要找到R /盎1 CA 14 O：

  $的awk'$ 1 == 1安培;＆安培; $ 2 ==CA＆放大器;＆安培; $ 6个== 14安培;＆安培; $ 7 ==O{打印$ 4}'文件
2.4356
 

工作原理

• $ 1 == 1安培;＆安培; $ 2 ==CA＆放大器;＆安培; $ 6个== 7和;＆安培; $ 8个== 0

  这对于选择这四个规定条件为真行。




• 打印$ 4'/ code>

  对于选定的线路，这将打印第四场。




I have a file named c_FROM_V_273_008245_50_neighbours_SYMREMO.out that looks like:

NEIGHBORS OF THE NON-EQUIVALENT ATOMS

N = NUMBER OF NEIGHBORS AT DISTANCE R
ATOM  N     R/ANG      R/AU   NEIGHBORS (ATOM LABELS AND CELL INDICES)
1 CA   1     2.4055     4.5458    7 O    0 0 0
1 CA   1     2.4058     4.5463   10 O    0-1 0
1 CA   1     2.4356     4.6026   14 O    0 0 0
.
.
.

If I wanted to search for the distance in R/ANG for 1 CA 7 O, it would be 2.4055

I have created this script: search_for_distance.awk:

 {if ($0 ~ "NEIGHBORS OF THE NON-EQUIVALENT ATOMS") {FLAG=1}};
 # If the current line of the file begins with that string, we asign it a FLAG=1

    {if (FLAG==1)
            {if ($0 ~ "^   1 CA"){LINE=$0;
            exit}
            }
    };
    # Here I am searching for "1 CA" on each line

 END{VOL=FILENAME;
 # The filename is: "c_FROM_V_273_008245_50_neighbours_SYMREMO.out"
 # My intention is to end up with a new file with 2 columns:
 # "volume" and "distance". 
 # Notice that the filename contains the volume: 273.008245

 gsub("^.*_V_","",VOL);
 gsub("_",".",VOL);
 gsub(".50.neighbours.SYMREMO.out"," ",VOL);
 # Some substitutions to make "c_FROM_V_273_008245_50_neighbours_SYMREMO.out" 
 # to be "273.008245"

 # Up to now the output of running: 
 # search_for_distance.awk -f c_FROM_V_273_008245_50_neighbours_SYMREMO.out
 # is the following:

 # 273.008245     1 CA   1     2.4055     4.5458    7 O    0 0 0

 # So, I need to take LINE and only extract column "4".
 # This is done by a "split" command:

 {split(LINE,array," ")}   

 print VOL,array[4]}

the output of running: search_for_distance.awk -f c_FROM_V_273_008245_50_neighbours_SYMREMO.out is the following:

 273.008245  2.4055

Notice that the script is printing the 1st appearance of 1 CA, which happens to be 1 CA 7O, which is what I wanted.

But now I need to run this for searching the first appearence many distances...

I would like to search for the first appearance of the 1 CA 14 O distance. I would only have to modify the first bit of the code where I am searching from the beginning of the line to 1 CA:

 {if ($0 ~ "NEIGHBORS OF THE NON-EQUIVALENT ATOMS") {FLAG=1}};
 # If the current line begins with that string, we asign it a FLAG=1

    {if (FLAG==1)
            {if ($0 ~ "^   1 CA"){LINE=$0;
            exit}
            }
    };

How could I introduce an order to search for 1 CA 14 O?

Something like

    {if (FLAG==1)
            {if ($0 ~ "/1 CA   && /14 O"){LINE=$0;
            exit}
            }
    };

Thank you very much for your help

解决方案

I want to search for the distance in R/ANG for 1 CA 7 O, which in this case is 2.4055

$ awk '$1==1 && $2=="CA" && $6==7 && $7=="O" {print $4}' file
2.4055

To find R/Ang for 1 CA 14 O:

$ awk '$1==1 && $2=="CA" && $6==14 && $7=="O" {print $4}' file
2.4356

How it works

• $1==1 && $2=="CA" && $6==7 && $8==0

  This selects lines for which the four stated conditions are true.

• print $4

  For the selected lines, this prints the fourth field.

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