[gmx-developers] Using C++ with Gromacs

Peter Eastman peastman at stanford.edu
Thu May 8 00:52:07 CEST 2008

On May 7, 2008, at 3:18 PM, Erik Lindahl wrote:

> The GNU toolchain should support C++ by default, but I haven't used  
> it in years. Try reading the automake manual ;-)

I have, indeed, spent far too much time over the last two days doing  
exactly that!  It's... ummm... not as helpful a manual as one might  
like. :)

> So, just take it as a friendly warning that we'll likely never  
> accept C++ code contributions in the Gromacs distribution - you'll  
> be supporting it yourself whenever we modify the code!

That's good to know, thanks.  Our goal is that the changes to existing  
Gromacs files should be very minimal, so if we have to support it  
ourselves, that won't be difficult.  (So far it's looking like one  
extra line in configure.ac, three extra lines in Makefile.am, and  
something under a dozen lines in md.c.  It's also possible we can work  
out a dynamic linking solution so that you don't need to include any C+ 
+ directly in Gromacs.

> We're likely going to move away from boolean types completely  
> though, since enumerated types are much better for source  
> readability in function calls. Think:

That sounds like a good idea.


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