On 18/3/2010, at 1:04 a.m., Scott Brozell wrote:
> assertions are used to validate the assumptions for a particular piece
> of code. The one triggered is a precondition in the language here:
> http://en.wikipedia.org/wiki/Assertion_(computing)
Yes, as I was told by knowledgeable people here at QTP also.
> Basically function
> numvec impose( std::vector< numvec > srcpos, ...
> is checking that it is being fed an xyz position vector.
> Apparently, something higher up in the call chain is not handling
> the spurious ter card situation.
>
> Wei will probably quickly fix this input situation.
Yes, that's a sensible check, and I have confidence that Wei can
address the underlying problem quickly.
As an aside, I found out why the spurious TER card arose - it was
because I had prepared a pdb using a prmtop made by tleap, and
tleap's solvateOct command can do interesting things to the order
of chains in the ATOMS_PER_MOLECULE flag. One area in which sleap
clearly trumps tleap.
>> My input is available for inspection at
>> http://www.qtp.ufl.edu/roberts/files/BPR-20100317-002/.
>
> no workie:
> You don't have permission to access /roberts/files/BPR-20100317-002/ on this server.
My bad. I forgot a necessary ~.
Try: http://www.qtp.ufl.edu/~roberts/files/BPR-20100317-002/
Cheers,
Ben
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Received on Thu Mar 18 2010 - 09:30:02 PDT
