[gmx-developers] use of f[] in do_shakefirst

David van der Spoel spoel at xray.bmc.uu.se
Sun May 14 09:00:40 CEST 2006

D. Ensign wrote:
> Greetings,
> I was wondering, what's the reason for using f[] for what looks like a temporary storage
> spot in do_shakefirst()? Would I lose performance if I had a special rvec in
> do_shakefirst() for this purpose, instead of using f[]? The reason I ask is, with my
> modifications f[] is now a special type, not rvec, and not necessarily the same precision
> as rvec.
> Dan
This is probably  a remnant from the first days of Gromacs, when memory 
was expensive and when the free() call was unreliable (yes, this was 
before Ansi C). I think there is one variable called buf that is used as 
temp storage as well.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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