I'm not aware of a need to change the way we implement this.<div><br></div><div>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 algorithm.<br>
<br>Mark</div><div><br><div class="gmail_quote">On Sun, Feb 24, 2013 at 10:09 PM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
did we decide on how to treat real variables in C++?<br>
There is nothing stopping us from keeping the same<br>
<br>
#ifdef GMX_DOUBLE<br>
typedef double real;<br>
#else<br>
typedef float real;<br>
#endif<br>
<br>
that we have use for decades. Or is there reason to change it?<br>
<br>
Cheers,<span class="HOEnZb"><font color="#888888"><br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a href="tel:%2B46184714205" value="+46184714205" target="_blank">+46184714205</a>.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br>
-- <br>
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</font></span></blockquote></div><br></div>