解析使用bash和awk限制 [英] Parsing restraints with bash and awk

问题描述

我有限制，看起来像

G6N-D5C-?: (116.663, 177.052, 29.149) K87CD/E85CB/E94CB/H32CB/Q21CB
L12N-T11C-?: (128.977, 175.109, 174.412) K158C/H60C/A152C/N127C/Y159C(notH60C)
K14N-E13C-?: (117.377, 176.474, 29.823) E187CB/V78CB
A75N-Q74C-?: (123.129, 177.253, 23.513) V131CG1/V135CG1/V78CG1

和我需要向他们输出转换：

and I need to convert them with output:

assign (resid 5 and name C ) (resid 87 and name CD or resid 85 and name CB or resid 94 and name CB or resid 32 and name CB or resid 21 and name CB ) 3.5 2.5 8.5 ! G6N-D5C-?: (116.663, 177.052, 29.149) K87CD/E85CB/E94CB/H32CB/Q21CB
assign (resid 11 and name C ) (resid 158 and name C or resid 60 and name C or resid 152 and name C or resid 127 and name C or resid 159 and name C ) 3.5 2.5 8.5 ! L12N-T11C-?: (128.977, 175.109, 174.412) K158C/H60C/A152C/N127C/Y159C(notH60C)
assign (resid 13 and name C ) (resid 187 and name CB or resid 78 and name CB ) 3.5 2.5 8.5 ! K14N-E13C-?: (117.377, 176.474, 29.823) E187CB/V78CB
assign (resid 74 and name C ) (resid 131 and name CG1 or resid 135 and name CG2 or resid 78 and name CG1 ) 3.5 2.5 8.5 ! A75N-Q74C-?: (123.129, 177.253, 23.513) V131CG1/V135CG1/V78CG1

我都试过awk的，但我无法弄清楚如何分手的数组。请帮我转换这一点，它是残酷的做手工。

I have tried awk, but I couldn't figure out how to break up the array. Please help me convert this, it is brutal to do by hand.

推荐答案

下面是一个使用一种方法 perl的：

Here is one way using perl:

#!/usr/bin/perl 

use strict;
use warnings;
use autodie;

open my $fh, '<', 'restraints.file';

while (<$fh>) {
    my @values = map { /.(\d+)(\w+)/; $1, $2 } split '/', (split)[-1];
    my ( $resid, $name ) = /^[^-]+-.(\d+)(\w+)-/;
    print "assign (resid $resid and name $name ) (";
    print join ( " or ", 
        map  { "resid $values[$_] and name $values[$_ + 1]" } 
        grep { not $_ % 2 } 0 .. $#values 
    );
    print " ) 3.5 2.5 8.5 ! $_";
}

输出：

assign (resid 5 and name C ) (resid 87 and name CD or resid 85 and name CB or resid 94 and name CB or resid 32 and name CB or resid 21 and name CB ) 3.5 2.5 8.5 ! G6N-D5C-?: (116.663, 177.052, 29.149) K87CD/E85CB/E94CB/H32CB/Q21CB
assign (resid 11 and name C ) (resid 158 and name C or resid 60 and name C or resid 152 and name C or resid 127 and name C or resid 159 and name C ) 3.5 2.5 8.5 ! L12N-T11C-?: (128.977, 175.109, 174.412) K158C/H60C/A152C/N127C/Y159C(notH60C)
assign (resid 13 and name C ) (resid 187 and name CB or resid 78 and name CB ) 3.5 2.5 8.5 ! K14N-E13C-?: (117.377, 176.474, 29.823) E187CB/V78CB
assign (resid 74 and name C ) (resid 131 and name CG or resid 135 and name CG or resid 78 and name CG ) 3.5 2.5 8.5 ! A75N-Q74C-?: (123.129, 177.253, 23.513) V131CG1/V135CG1/V78CG1

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