Re: [Cdk-devel] [Cdk-commits] SF.net SVN: cdk:[12735] cdk/branches/cdk-1.2.x/src

[Miguel R. C. <m....@la...>]

Egon

> On Sun, Oct 19, 2008 at 11:37 PM,  <raj...@us...> wrote:
> >         for (IIsotope isotope : formula.isotopes()) {
> > -            if (isotope.getExactMass() == null) return 0.0;
> > +            if (isotope.getExactMass() == CDKConstants.UNSET) {
> > +                factory.configure((IAtom)isotope);
> > +            }
> >             mass += isotope.getExactMass() * formula.getIsotopeCount(isotope);
> >         }
> > -               return mass;
> > -        }
> > +        return mass;
> > +    }
> 
> This patch would be better if it would not modify the IAtom, and
> instead of using factory.configure(), get the exact mass directly and
> add that...
> 
> Along the lines of:
> 
> mass += IsotopeFactory.getInstance(builder).getMajorIsotope(
>   ((Atom)isotope).getSymbol()
> ).getExactMass() * formula.getIsotopeCount(isotope);
> 

you mean for the case which the isotope.getExactMass() is unset!

if (isotope.getExactMass() == CDKConstants.UNSET) {
	mass += IsotopeFactory.getInstance(builder).getMajorIsotope(
 	 ((Atom)isotope).getSymbol()
	).getExactMass() * formula.getIsotopeCount(isotope);
}else{
	mass += isotope.getExactMass() * formula.getIsotopeCount(isotope);
}


Miquel