[gmx-developers] real in C++

Mark Abraham mark.j.abraham at gmail.com
Mon Feb 25 15:50:07 CET 2013

I'm not aware of a need to change the way we implement this.

Berk and I have mooted the desirability of switching our naming scheme to
"double-" vs "mixed-precision" on the grounds that aspects of the virial
computation have been in double precision for a long time. We may as well
avoid people leaping to the conclusion that "single-precision" GROMACS must
be dodgy because you need double precision for some aspects of the


On Sun, Feb 24, 2013 at 10:09 PM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> Hi,
> did we decide on how to treat real variables in C++?
> There is nothing stopping us from keeping the same
> #ifdef GMX_DOUBLE
> typedef double real;
> #else
> typedef float real;
> #endif
> that we have use for decades. Or is there reason to change it?
> Cheers,
> --
> 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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