Scott Markel | 3 Nov 01:13 2012

Structure::IO::pdb update needed to comply with PDB file format specification change

In tracking down a regression test failure we discovered that the Structure::IO::pdb module is out of date
relative to the PDB file format specification (http://www.wwpdb.org/docs.html).  PDB now writes out to
column 79, while pdb.pm is still using the old line length of 71.  Our regression failure was caused by a
reformatting of 1CRN; journal titles started getting truncated.

Some of the Perl lines are really simple, e.g.,

	$keywds = $self->_read_PDB_singlecontline("KEYWDS","11-70",\$buffer);

with others being just a little more detailed, e.g.,

	my ($rec, $subr, $cont, $rol) = unpack "A6 x6 A4 A2 x1 A51", $_;

It doesn't look like pdb.pm has changed in about 1.5 years.  Is there a current module owner?  Or someone else
working on this?

If not, we're willing to either compile a list of needed changes (walking through the PDB file format
specification and comparing the corresponding column indices in pdb.pm) or provide a new version of the
entire file.  Please let us know which is preferred.

Scott

Scott Markel, Ph.D.
Principal Bioinformatics Architect  email:  smarkel <at> accelrys.com
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Gmane