[MMTK] Exception in findHydrogenPositions()

khinsen@cea.fr khinsen at cea.fr
Mon Jan 23 15:27:18 CET 2006


On Jan 22, 2006, at 19:26, Peter wrote:

> I'm guessing that findHydrogenPositions() is trying to position the
> hydrogens attached to this ambiguous Leucine residue.

Exactly.

> Why doesn't this simply give the warning about atoms with undefined
> positions (in this case, the carbon atom in Leu101, AND the hydrogens
> attached to it)?

The technical answer is: because findHydrogenPositions() fails, and  
failure is indicated by an exception.

Of course, I could change the way findHydrogenPositions() is supposed  
to work, and let it leave hydrogens undefined if they are attached to  
undefined atoms. But: would this make any practical difference? In  
both cases you are informed that there is a problem and you need to  
do something about it.

Konrad.
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Konrad Hinsen
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