[gmx-developers] Future developments

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 24 14:58:38 CET 2009

Erik Lindahl wrote:
> Hi,
> On Feb 24, 2009, at 1:35 PM, David van der Spoel wrote:
>> Hi,
>> yesterday I put a question on the developer list on where to put a new 
>> mini-library for statistics. Right now it is used only from the 
>> analysis tools but it might also be used from other parts of the code. 
>> Hence I suggested placement in gmxlib, or even directly in src. If no 
>> one object I will do this later today.
>> More in general, we should decide on the future structure of the 
>> source tree, do we want a src directory with dozens of subdirectories, 
>> or should it be hierarchical. Do we move to one library or do we keep 
>> four different ones?
> Long-term I'd say we want one library, but with proper namespaces :-)

What does that mean in C?

>> We should also document code recommendations. For instance, Berk 
>> stated in another mail recently that we moved to the 4 space 
>> indentation etc. We should put this information on the wiki, for 
>> everyone (including me) to read.
It would be nice to have the recommendations on the wiki anyway. Should 
it indeed be the layout as in domdec.c? In that case I will add it, 
including a description of abstract code.

Since some of us are writing new code even for 4.1, it would be nice to 
start using the new rules anyway (I haven't so far).

>> Finally, if we are going to allow C++ code, then we should link 
>> everything with a C++ compiler, and the configure.ac should be 
>> adapted. We probably need to adapt header files as well (at least if 
>> they are used from C++).
> I think our decision was to stick to C only for 4.1 (since we can get 
> that out during spring), but once that is branched of we will aim for 
> 5.0 where we do a bunch of things like
> * Allow C++
> * Demand 64-bit integer support
> * Demand libxml2 to be present
> * Change code layouts for clarity
> etc.
> Cheers,
> Erik
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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