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

[David van der Spoel]

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.
________________________________________________________________________
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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