计算原子坐标之间的距离

计算原子坐标之间的距离

如果您的数据用空格隔开，那么简单

split

就可以完成这项工作。缓冲线以顺序比较它们。

use strict;use warnings;my @line;while (<>) {    push @line, $_; # add line to buffer    next if @line < 2;         # skip unless buffer is full    print proc(@line), "n";   # process and print     shift @line;    # remove used line }sub proc {    my @a = split ' ', shift;   # line 1    my @b = split ' ', shift;   # line 2    my $x = ($a[6]-$b[6]);      # calculate the diffs    my $y = ($a[7]-$b[7]);    my $z = ($a[8]-$b[8]);    my $dist = sprintf "%.1f",     # format the number        sqrt($x**2+$y**2+$z**2);   # do the calculation    return "$a[3]-$b[3]t$dist"; # return the string for printing}

输出（带有示例数据）：

GLN-HIS 3.8HIS-ASN 3.8ASN-GLU 3.9GLU-VAL 3.8

如果您的数据以制表符分隔，则可以分割

/t/

而不是

' '

。