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

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

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
> >
>
>
> -------------------------------------------------------------------------
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to share your
> opinions on IT & business topics through brief surveys-and earn cash
> http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
> _______________________________________________
> OpenBabel-Devel mailing list
> Ope...@li...
> https://lists.sourceforge.net/lists/listinfo/openbabel-devel
>