Re: [OpenBabel-Devel] forcefield classes (isnan)

[Tim V. <tim...@gm...>]

Donald's patch fixed the problem with the non-constant dimention
arrays. The isnan problem should also be fixed in SVN.

Tim

On 3/2/07, Tim Vandermeersch <tim...@gm...> wrote:
> On 3/1/07, Chris Morley <c.m...@ga...> wrote:
> > OBForceField::DistanceGeometry() is still (illegally) setting arrays
> > with non-constant dimensions, which won't compile for me (Visual C++8).
>
> Currently the DistanceGeometry() function is not used, so I commented
> it out. When we have the neccesary matrix operations I will change
> these arrays to vectors. (will commit later tonight)
>
> > It is the #define isnan code in forcefied.h that prevents compilation
> > for some reason, and needs to be deleted.
>
> This is now in obutil.cpp (where IsApprox, ... is), I hope this solves
> the isnan problem in a better way.
>
> > It looks like the compiler you are using is a bit too forgiving. (Mine,
> > also - last week it didn't catch #elif instead of #else.)
>
> Compiling with "-Wal"l gave some extra warnings which were fixed.
> Howerver, no warnings for the DistanceGeometry() function were found.
>
> Tim
>
> > Chris
> >
> > Tim Vandermeersch wrote:
> > > Other people were having the same problem. The latest focefield.cpp
> > > (just commited to SVN) uses OBIsNan(). This is defined in the file
> > > itself. (could be moved to include/openbabel/math/?? to be used by
> > > other files)
> > >
> > > Tim
> > >
> > > On 28 Feb 2007 17:13:02 +0000, N.W. England <nw...@ca...> wrote:
> > >> I was trying to compile the latest svn version(revision 1807) of openbabel
> > >> under SUSE with gcc (version 3.3.5 20050117 (prerelease) (SUSE Linux)) and
> > >> it was still failing due to forcefield.cpp line 153 complaining about
> > >> invalid type of 'isnan'(and many other lines) I found this odd as the macro
> > >> on that line doesn't seem to expand into anything with an isnan in it.
> > >>
> > >> After installing the latest version of gcc(version 4.1.1) it compiles
> > >> perfectly and passes all unit tests. (after installing libxml-devel)
> > >>
> > >> I still have the old version of gcc if further testing is needed.
> > >>
> > >> - Nick
> > >>
> > >> On Feb 20 2007, Geoffrey Hutchison wrote:
> > >>
> > >>> On Feb 20, 2007, at 12:46 PM, Tim Vandermeersch wrote:
> > >>>
> > >>>> Line 401 was taken from the documentation api so I expected it to
> > >>>> work. But std::vector may indeed be more portable...
> > >>> Ah, but that was documentation I wrote using GCC. I'll go fix that.
> > >>>
> > >>> Cheers,
> > >>> -Geoff
> > >
> >
> >
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