On Aug 21, 2006, at 1:02 PM, Donald Ephraim Curtis wrote:
One suggestion i have is that functions we use from OB should be
virtual. That way we can write an operational library (say FF
calculations) that works on OBMol. If the OBMol functions are virtual
and we pass our Molecule to the operational library it’ll call our
virtual functions. This also means that any operational library we
develop will work with and without avogadro. (like our geometric
Right. As I said, I suspect there will need to be some changes to
Open Babel (e.g., virtual functions) to accommodate such things.
Here’s what comes off the top of my head:
- Improved “grid” class for electron density, etc. Needs to be part
of OBBase to allow import/export through OBConversion and rendering.
- OBGenericData improvements:
– simple key/value classes for storing arbitrary combinations of
integers, floats, doubles, GL matrixes, etc.
– class for handling vibrational calculations (e.g., energies,
I’m trying to think of this now, because it seems like Open Babel
updates are occurring about once per year. Which means that anything
needed for Avogadro must be planned sooner rather than later.
Anything needed for Open Babel in regards to constraints, freezing
atoms, or EFP?