Re: [Cdk-devel] More AtomType Questions

[Peter Murray-R. <pm...@ca...>]

At 12:52 19/10/2003 +0200, E.L. Willighagen (Egon) wrote:
>On Saturday 18 October 2003 15:39, Peter Murray-Rust wrote:
> > I am running a typical set of crystal structures through CDK and getting
> > untrapped crashes. These are probably due to the different types of
> > elements and the variety of bonding. I think it's important that routines
> > such as saturation checker and AtomTypeFactory trap all possible errors
> > such as array indices and null pointers as these are likely to be very
> > common. Exceptions such as ("Atom type not supported in CDK") would be
> > useful.
>
>Which CDK version are you using?

I think it was the most recent checkout a few days ago.


>  And what exact error do you get?

I posted it as a bug.  The error is:
      [java] java.lang.ArrayIndexOutOfBoundsException: 0
      [java]     at 
org.openscience.cdk.tools.AtomTypeFactory.getAtomTypes(AtomTypeFactory.java:256)
      [java]     at 
org.openscience.cdk.tools.SaturationChecker.saturate(SaturationChecker.java:221)

P.

>Egon
>
>--
>PhD Molecular Representation in Chemometrics
>Laboratory of Analytical Chemistry
>http://www-cac.sci.kun.nl/people/egonw.html