[gmx-developers] New QM/MM interface. In 4.6?

[Roland Schulz]

On Wed, Feb 15, 2012 at 12:47 PM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> On 2012-02-15 18:17, Roland Schulz wrote:
> >
> >
> > On Wed, Feb 15, 2012 at 9:51 AM, David van der Spoel
> > <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
> >
> >     On 2012-02-15 15:35, Shirts, Michael (mrs5pt) wrote:
> >      >> I think it is time to restructure the qmmm, as we will then have
> >     6 interfaces:
> >      >> gaussian, gamess, mopac, molpro orca and molcas.
> >      >>
> >      >> But because of the differences between input/outut of these qm
> >     programs, this
> >      >> may be complicated.
> >      >
> >      > This sounds like something more appropriate for 5.0 than 4.6 . . .
> >
> >     I felt this coming.
> >
> >     So I'll probably make a new branch for this, and then do some
> cleaning
> >     in the qmmm interface as well.
> >
> >     It's probably better to base it off the master branch then, I assume?
> >
> >
> > I would think that any restructuring in the master branch should use a
> > C++ class approach. E.g. in this case having one QM base class and a
> > subclass for each of the QM interfaces might be a good approach.
> >
> > If you restructure the current C approach than this would be double
> > effort if someone else than needs to redo it to move it to C++.
> >
> > Roland
>
>
> Do we have a template cpp file somewhere?
>

I'm not sure I understand the questions right. I'm trying to answer it very
generic:

I don't think it would be possible. The design of the class hierarchy and
and how to design the interface of a module depends on the problem it
should solve and can't be copied from a different (set of) module(s).
On the other hand it is of course possible to learn from examples. In this
case I would suggest to look at the design of the TrajectoryAnalysisModule
(analysismodule.h) base-class and its subclasses (modules folder). It is an
example of how one can design a abstract module type (would be the generic
interface to any QM module) and then implement specific modules for
different tasks (would be each specific QM interface).

Roland


>
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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