Re: Hello im new to programming i need help

[jethro]

You don't say exactly what's wrong with it. I didn't see any obvious bug in the code you commented out and I don't want to spend the time testing your code when you simply could tell us what exactly was wrong with it.

But I can tell you that you won't have a great performance anyway if you reread the one file once for every one of the many files as you seem to be doing.

If that one file fits into your memory, better read it first (and only once) and keep it in an array or hash.

If it doesn't fit you could create a hash on disk (for example with the help of a module like DBM::Deep) with a key made out of the comma-separated concatenation of x,y and z).

[fahadm89]

Here is what i just tried

#!/usr/bin/perl -w

$dir = "/net/klab2/u2/home/fmohammad/GFP2/run1";

opendir (DIR, $dir) or die $!;
@one = readdir (DIR);

foreach $file (@one)
{

        $initialfile2 = "$file";

        open FILETWO, "$initialfile2" or die "cannot open $initialfile
+2 for read\n";
        while ($line2 = <FILETWO>)
        {
        chomp $line2;

        @one=split(/\s+/, $line2);

                if ($one[0]=~m/^HETATM/)
                {
                        if ($one[2]eq "C4")
                        {
                        $xC4=$one[6];
                        $yC4=$one[7];
                        $zC4=$one[8];
                        }

                        if ($one[2]eq "C1")
                        {
                        $xC1=$one[6];
                        $yC1=$one[7];
                        $zC1=$one[8];
                        }

                        if ($one[2]eq "C13")
                        {
                        $xC13=$one[6];
                        $yC13=$one[7];
                        $zC13=$one[8];
                        }
                }
        }
        close FILETWO;

        $initialfile = "1GFL.pdb";
        open FILEONE, "$initialfile" or die "cannot open $initialfile 
+for read\n";
        while ($line = <FILEONE>)
        {
        chomp $line;

        @two=split(/\s+/, $line);

                if ($two[0]=~m/^ATOM/)
                {
                        if ($two[1]eq "479")
                        {
                        $xS=$two[6];
                        $yS=$two[7];
                        $zS=$two[8];
                        }

                        if ($two[1]eq "484")
                        {
                        $xY=$two[6];
                        $yY=$two[7];
                        $zY=$two[8];
                        }

                        if ($two[1]eq "496")
                        {
                        $xG=$two[6];
                        $yG=$two[7];
                        $zG=$two[8];
                        }
                }
        }
        close FILEONE;

        $part1 = ((($xC1 - $xS)**2) + (($yC1 - $yS)**2) + (($zC1 - $zS
+)**2));
        $part2 = ((($xC4 - $xY)**2) + (($yC4 - $yY)**2) + (($zC4 - $zY
+)**2));
        $part3 = ((($xC13 - $xG)**2) + (($yC13 - $yG)**2) + (($zC13 - 
+$zG)**2));
        $sum = $part1 + $part2 + $part3;
        $sum1 = $sum / 3;
        $rmsd = sqrt ($sum1);
        print"$rmsd\n";
}

and here is the error:

Use of uninitialized value $xC1 in subtraction (-) at getrmsd2.pl line
+ 80.
Use of uninitialized value $yC1 in subtraction (-) at getrmsd2.pl line
+ 80.
Use of uninitialized value $zC1 in subtraction (-) at getrmsd2.pl line
+ 80.
Use of uninitialized value $xC4 in subtraction (-) at getrmsd2.pl line
+ 81.
Use of uninitialized value $yC4 in subtraction (-) at getrmsd2.pl line
+ 81.
Use of uninitialized value $zC4 in subtraction (-) at getrmsd2.pl line
+ 81.
Use of uninitialized value $xC13 in subtraction (-) at getrmsd2.pl lin
+e 82.
Use of uninitialized value $yC13 in subtraction (-) at getrmsd2.pl lin
+e 82.
Use of uninitialized value $zC13 in subtraction (-) at getrmsd2.pl lin
+e 82.
70.8509364158301
Use of uninitialized value $xC1 in subtraction (-) at getrmsd2.pl line
+ 80.
Use of uninitialized value $yC1 in subtraction (-) at getrmsd2.pl line
+ 80.
Use of uninitialized value $zC1 in subtraction (-) at getrmsd2.pl line
+ 80.
Use of uninitialized value $xC4 in subtraction (-) at getrmsd2.pl line
+ 81.
Use of uninitialized value $yC4 in subtraction (-) at getrmsd2.pl line
+ 81.
Use of uninitialized value $zC4 in subtraction (-) at getrmsd2.pl line
+ 81.
Use of uninitialized value $xC13 in subtraction (-) at getrmsd2.pl lin
+e 82.
Use of uninitialized value $yC13 in subtraction (-) at getrmsd2.pl lin
+e 82.
Use of uninitialized value $zC13 in subtraction (-) at getrmsd2.pl lin
+e 82.
70.8509364158301
1.68309110468408

[jethro]

Well, this means that for example the variable $xC1 didn't get set to any value when you use it in line 80. Now lets look at the lines where you want to set the variable. It is in a part that is executed only when two if-clauses are true.

The warnings indicate that all variables that depend on the outer if-clause "if ($one[0]=~m/^HETATM/)" have the same problem. So this if-clause probably is never true for at least the first two executions of the outermost loop i.e. for the first two files (and it seems from your test output that there is a third file where the if-clause is successfully run through). Because of that the variables are empty and you get the warnings.

So you have to change your script so that when the information you seek is not in the file the rest of the loop isn't executed anymore.

For example:

foreach $file (@one)
{
    my $allfound=0;
...
                   if ($one[2]eq "C4")
                        {
                          $allfound&=1;
                        $xC4=$one[6];
                        $yC4=$one[7];
                        $zC4=$one[8];
                        }

                        if ($one[2]eq "C1")
                        {
                        $allfound&=2;
                        $xC1=$one[6];
                        $yC1=$one[7];
                        $zC1=$one[8];
                        }

                        if ($one[2]eq "C13")
                        {
                        $allfound&=4;
                        $xC13=$one[6];
                        $yC13=$one[7];
                        $zC13=$one[8];
                        }
                }
        }
        close FILETWO;
        next if ($allfound!=7);

I'm using the first three bits in the variable $allfound to tell me if all if-clauses where run through at least once for this file.