[octet-devel] Proposed changes to Nucleus, RepresentationBuilder interfaces

[rich a. <che...@ya...>]

I would like to propose changes to the Nucleus and
RepresentationBuilder interfaces that will enable the
specification of isotopically-labelled compounds.

Nucleus:

delete double getMass()
add int getMassNumber() // returns -1 if Nucleus is
natural abundance distribution

RepresentationBuilder:

add AtomHandle addAtom(String symbol, int massNumber)

PeriodicTable would also be updated to enable the
determination exact mass for a given isotope.

If there are no objections in the next day, I will go
ahead and make the changes.

best,
r

__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com