IMHO, we might consider using an external library for the OO-model. I think
http://openbabel.org/wiki/Main_Page is already very mature to rely on and
even well-documented. It is written in C++. They have parsers for various
file formats (pdb, mol2, and etc.). They have lots of functions for
modifying molecules. What we need to add are just interfaces for
writing/reading AMBER related files. Well, it could already be a lot of
work though...
On Sat, Nov 5, 2011 at 12:37 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> What should have happened is Leap should have been gradually migrated from
> C
> to C++, and documented as we went along. This could be done in stages since
> C++ is easily compatible with C. At the same time if done carefully all of
> the developers would ultimately be able to contribute should they need to
> since every (I hope EVERY!) developer of AMBER should have at least a
> rudimentary knowledge of C and C++.
>
--
Best,
InSuk Joung
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Received on Sun Nov 06 2011 - 08:00:03 PST
