On Fri, Jan 12, 2001 at 10:46:36AM -0800, Kenward Vaughan wrote:
> Hi,
>
> I have written about 5 successful low-level scripts to do various things,
> and want to learn more about the ways, but I'm in a time crunch (classes
> are starting next week) and I can't begin to grok what's needed for this.
> I was hoping some kind, (bored?) soul could throw clues this way.. ?? :)
well, whatever I am (kind, bored, ... :), here is another one in Perl
for you to compare with the Python solution already posted:
#!/usr/bin/perl -i.bak
# if you don't want backup files, use just '-i' instead
while (<>) { # for each line in the output file...
if ($outfile ne $ARGV) {
# make this 'if' match only once (at the beginning of each file)
$infile = $outfile = $ARGV;
# '.pdb' -> '.m3d' for input filename
$infile =~ s/pdb$/m3d/;
# open associated input file
open IN, $infile or die "Cannot open file '$infile'!\n";
$line = 1;
}
$in = <IN>;
if (/^ATOM/) {
# extract symbols
$isym = substr($in, 6, 2);
$osym = substr($_, 13, 2);
if ($osym eq 'Du') {
# replace out-symbol with symbol from infile
substr($_, 13, 2) = $isym;
} elsif ($isym ne $osym) {
# verify the assumption that symbols match if out-symbol is not 'Du'
print STDERR "Warning: symbols don't match! ($ARGV:$line:
'$osym'/'$isym')\n";
}
}
print $_; # write out
$line++; # (line counter for warning msg)
}
The script assumes that you have the same number of leading lines in both
files, as you described (input: '3rd line', output: 'line 3').
In your sketch of the file contents, however, it looks as if there is one
more leading line in the output file. If that's not just a typo, you'd
have to make a small change to the script to make corresponding rows align.
Let me know if you can't figure it out yourself...
Call it like this:
script <list of .pdb-files to change>
e.g.
script *.pdb
(where 'script' is the name you choose, of course)
Corresponding input files are assumed to reside in the same directory.
Original output files will be renamed to '*.pdb.bak'.
Enjoy,
Erdmut
-- Bugs come in through open windows. Keep Windows shut! --
