[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:
> On Feb 24, 2009, at 1:35 PM, David van der Spoel wrote:
>> 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
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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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