[MMTK] Re: bulding water ice; problems with Peter's code

Konrad Hinsen hinsen@cnrs-orleans.fr
Thu, 15 Jul 1999 14:34:23 +0200

>  Konrad, I see a class PDBOutputFile in both ConfigIO.py and PDB.py. I
> assume the former is obsolete?

Right. Cleaning up is not a priority task at the moment, but it will

>  Also, the following code produces a rather useless error message. Is it
> a bug, or do you expect users to know that bALA1.pdb isn't the kind of
> thing that should be passed to this code?

It's not really a bug; I don't intend to make these functions work for
anything but real peptide chains. More meaningful error messages
are certainly possible (in many places in MMTK), but it requires some
work, mostly for locating the important cases, so I don't expect it
to happen before the first official release of MMTK 2.0. Too many
people are already waiting for more important things!

Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
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