[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.


> 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 Hinsen
Laboratoire Léon Brillouin, CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: khinsen at cea.fr

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