[gmx-developers] Interface

[K.A.Feenstra]

David van der Spoel wrote:
> 
> Hi,
> 
> After some requests from the CCL etc. I think it would be useful to
> consider creating a "clean" programming interface, so that e.g. graphics
> programs can link to the gromacs MD code in a simple way.

We were thinking of that also here... Erik already made a first small
stepp towards that by cleaning up the .h files considerably.

> The point is of course that we want to do it once and for all, so we
> probably would have to introduce a structure type which contains
> everything, like
> 
> typedef struct {
>   ... stuff here ...
> } t_gromacs;
> 
> The interface would consist of a couple of routines like:
> 
>   t_gromacs *initialize_gromacs();
>   void minimize(t_gromacs *g);
>   void dynamics(t_gromacs *g);

Looks good, although I would go for maximum verbose and call the 
functions gromacs_init_dynamics, gromacs_do_dynamics etc and call
the struct t_gromacs_md_params or so. Anyway, I think everything
externally accessible should have 'gromacs' or at least 'gmx' in
it. I think 'gromacs' would be preferable.
A separate minimize call might not be necessary if you can set an
integrator somwehere in the t_gromacs struct. 

-- 
Groetjes,

Anton
 _____________ _____________________________________________________
|             |                                                     |
|  _   _  ___,| Anton Feenstra        Dept. of Biophysical Chemistry|
| / \ / \'| | | anton at chem.rug.nl            University of Groningen|
|(   |   )| | | +31 50 363 4327      Nijenborgh 4  9747 AG Groningen|
| \_/ \_/ | | | http://md.chem.rug.nl/~anton         The Netherlands|
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