analyze.pl

Usage

usage: analyze.pl -function file [pdbFile]

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Description

This tool runs the perl function given in the script file for the structure given as argument. The perl function has to be named analyze. It is passed a Molecule object as argument and expects one or more values to be returned.

An example for a function that calculates the end-to-end distance for the N- and C-terminal C-alpha atoms of the first chain from a given structure is given in the following:

 sub analyze {
   my $mol=shift;
   my @data=();  
   my $res=$mol->{chain}->[0]->{res};
   my $atom=$mol->{chain}->[0]->{atom};

   my $ca1;
   for (my $ia=$res->[0]->{start}; $ia<=$res->[0]->{end}; $ia++) {
     $ca1=$atom->[$ia] if ($atom->[$ia]->{atomname} eq "CA");
       $ca1=$atom->[$ia];
     }
   }

 my $ca2;
 for (my $ia=$res->[$#{$res}]->{start}; $ia<=$res->[$#{$res}]->{end}; $ia++) {
   if ($atom->[$ia]->{atomname} eq "CA") {
     $ca2=$atom->[$ia];
   }
 }

 my $dx=$ca1->{xcoor}-$ca2->{xcoor};
 my $dy=$ca1->{ycoor}-$ca2->{ycoor};
 my $dz=$ca1->{zcoor}-$ca2->{zcoor};

 push(@data, sqrt($dx*$dx+$dy*$dy+$dz*$dz));

 return @data;

}

1;

Options

-help 

usage information