On Wed, May 18, 2011, Jason Swails wrote:
>
> Another person had emailed Ross about this issue (just saw segfaults), which
> I traced back to this disconnect between ATOMS_PER_MOLECULE and NATOM. The
> code certainly requires these to match, but in these particular places they
> don't. I'm not sure how these prmtops were created in the first place.
>
> The question is, should we add a consistency check that forces this
> condition and bombs with a helpful error message,
This sounds like such an easy thing to do that we should go ahead. It's true
that we can't catch all errors, but this is one that has cropped up several
times, and better error checking on inputs always seems like a good idea.
....dave
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Received on Thu May 19 2011 - 05:00:05 PDT
