AtomProperty.Radical

Hi, I'm in the process of upgrading to JChem 6.2. I have a question about the new AtomProperty.Radical class. It seems to me that I can replace the deprecated MolAtom.getRadical() with MolAtom.getRadicalValue().getIntValue() and then still be able to compare the radical values with ordinary operators. My questions are, (1) does each of the new constants in AtomProperty.Radical have a unique integer value, and (2) is each of these new values equal to the values of the old MolAtom.RADxxx constants?

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Hi Bob,

 

Yes,  the integer values are unique and they are equal to the ones in the MolAtom class.

You want to decide the equality of the two values or you assume some kind of ordering between the radical values?

Regards,

Peter

I just want to compare the values. I'm using getIntValue() to compare them. Thanks.

The new AtomProperty.Radical class has a member NO_RADICAL that presumably corresponds to the old MolAtom.RAD_OFF constant. In the Constant Field Values document of the API, the value of RAD_OFF is given as 10. Is this correct? Seems to me it should be 0. Is the intValue() of AtomProperty.Radical.NO_RADICAL also 10, or is it 0?

I note that the constants in the AtomProperty.Radical class are not listed in the Constant Field Values document. (Maybe because they are objects and not primitives?) 

It would be nice to have a dynamic method MolAtom.getRadicalElectronCount(), which would return an int value of 0-4, disregarding the spin state. Then I wouldn't have to worry about AtomProperty.Radical values.

There is MolAtom.getRadicalCount() which does exactly what you've described.

Peter