[gmx-developers] c++ in master

[Berk Hess]

Hi,

We should (re)start the discussion on 5.0, and especially C++, soon.
It is currently not clear if we would want everything to be C++, or have 
some core functionality in C only.
But what it clear is that we want to get rid of these massive collective 
data structures that get passed around
everywhere and forcerec is a good example of that.
The nbnxn "module", for example. uses it's own data structure, which at 
the moment hangs in forcerec,
but should probably be moved out.

Cheers,

Berk

On 01/22/2013 02:19 PM, David van der Spoel wrote:
> Hi,
>
> we've developed some code for refinement based the master branch. This 
> is being written in C++, following the GMX coding requirements as good 
> as we comprehend them:
> http://www.gromacs.org/index.php?title=Developer_Zone/Programming_Guide/Allowed_C%2b%2b_Features 
>
>
> What we would like to do is add our new class to the forcerec 
> structure, such that it gets initiated and passed along with 
> everything else. However having a class definition in forcerec.h 
> necessitates that all files including forcerec.h are compiled by the 
> C++ compiler (which is hard to do with cmake).
>
> Rather than renaming *.c to *.cpp I built a C-wrapper around the C++ 
> object, which defeats the purpose of C++ programming in a sense, but 
> allows including the features we want with least disturbance.
>
> So the question we need to start thinking about is:
>
> When are we going to move .c to .cpp files?
>
> Maybe this is not needed for functions that do not call any other 
> gromacs functions (e.g. the kernels) but I guess it will be for 
> virtually everything else.
>