[gmx-developers] c++ in master
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jan 22 14:19:43 CET 2013
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:
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.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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