[gmx-developers] table allocations
lindahl at stanford.edu
Fri Jun 14 23:59:40 CEST 2002
Graham Smith wrote:
> Isn't quite a lot of space currently wasted when fr->coultab and
> fr->vdwtab are snew'ed in mdlib/force.c?
The 4 isn't the size of 'float', but the number of entries; for each
table point we need four values to do spline interpolations.
> I think (fr->ntab+1)*sizeof(real) needs only to be (fr->ntab+1)+1,
> as is is when fr->coulvdwtab is allocated in tables.c
> I presume the tables.c code is never called to tabulate a buckingham
> potential, only for user-defined potentials, so there is no
> danger you'd ever need 16 not 12?
Not sure about this; in theory it might be tabulated when if you
do free energy runs, but I don't think anyone would use bham when we
have softcore. In any case I'll change it - it won't hurt :-)
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