Specifying atom type file [ was Re: [Cdk-user] error in PDBReader]

[Rajarshi G. <rx...@ps...>]

On Thu, 2006-02-09 at 16:42 +0100, nik...@no... wrote:
> 
> Thanks, 
> 
> I will try with the standard pdbatomtypes file. It would have also
> been interesting to overload the function based in the supplied type
> of molecule. I.e. if a IBioPolymer is supplied then the standard
> pdbatoms typing is used. However, I think the way you have done should
> give more freedom to the user. 

Hmm, I think that since the NumericalSurface class is general, in that
it considers any type of molecule, it would be better to allow the user
to specify the atom type file.

However, it might not be a bad idea for certain types of molecules (such
as IBioPolymer as you mentioned). What do people think?

> Is this already in CVS? I cannot acces it with CVS grab
> (firewall :-((() so I have to ask ... 

Yes

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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