Hi Javier,
I agree with your distinction between Atom and Atomcore. A number of=20
values like atom number, atom symbol, mass, electronegativity, colour,=20
radius are 'static' numbers.
On the other hand are values for position, number of bonds, type of=20
bonds,=85 that depend on the eh=85 =91environment=92 of the atom.
I am not so sure about your remark about colour. I think it should be=20
part of Atomcore. I think there are only few colour maps used by=20
software programs. Most use the chime/rasmol colour map I believe and=20
then there is the new Jmol colour map which I find slightly better than=20
the old one. We can let the user choose between those and maybe a user=20
defined colour map although wouldn=92t it be better to use one that is=20
commonly used. If someone publishes a molecule with a user defined=20
colour map nobody would understand what he/she is seeing, is it?
Element might be a better name than Atomcore I agree but wouldn=92t it be=
=20
confusing? An element is an atom and vice versa.
I am not sure why you split Atom data with Atom coordinates. Wouldn=92t i=
t=20
be better to put them together?
Considering what I explained about =91groups=92=85
A group consists of Atoms (obviously) but there can be atoms that do not=20
necessarily belong to a group. It should be possible to add one (1) Atom=20
to your construction. Of course you can add that Atom to a group later=20
but you don=92t have to. Maybe it is not advisable to do so, for example,=
=20
an Atom located at an interface between two nanoparts.
Val=E8re
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