[gmx-developers] Python interface for Gromacs

[Roland Schulz]

 Hi,

I think it is good start. But as you say the python looks a lot like c.

I would be interested in collaborating in extending it to make it pytonic by
e.g. creating classes , writing iterators, and converting all c data
structures into best fitting NumPy/Python data structure, writing __str__
methods, raising exceptions instead of returning errorcode,...

I think this can be done pretty quickly because the number of function which
make sense to export is not that large.

Is someone else interested in that?

Roland

On Sat, Mar 28, 2009 at 8:52 AM, Höfling Martin <martin.hoefling at gmx.de>wrote:

>
> Am 28.03.2009 um 09:26 schrieb Roland Schulz:
>
> Hey Roland and others,
>
> Here's a bunch of code I wrote to wrap libgmx with ctypes and make use of
> parts of gromacs functionality. My application for this was the processing
> of a trajectories using gromac's pbc removal and fitting routines as well as
> reading in index groups etc. It's very incomplete atm and also focused on
> wrapping libgmx with all gromacs types and definitions...
>
> ... so python here feels a bit like lightweight c-code glueing together
> gromacs library functions :-)
>
> The attached code lacks a bit of documentation, but I included a test.py as
> an example using it.
>
> Best
>        Martin
>
>
>
>
>
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