Re: [AMBER-Developers] NAB dihedral routine

From: InSuk Joung <i.joung.gmail.com>
Date: Fri, 30 Jul 2010 09:55:57 -0400

    if( uv == 0. ){ /* or maybe uv < 1.d-10 or something? */
       co = 1.0; /* or maybe something else?? */
    } else {

Isn't this necessary above?
den = 1.0

Otherwise, den is an arbitrary number. I am not sure whether it will cause
a problem.


Also, similar things are in sff2.c

line 1265:

      assert(bi > 0.01);
      assert(bk > 0.01);

Is this really necessary?


On Fri, Jul 30, 2010 at 9:28 AM, case <case.biomaps.rutgers.edu> wrote:

> On Thu, Jul 29, 2010, InSuk Joung wrote:
> > > >
> > > > At the 458th line of eff.c:
> > > >
> > > > uu = (aa * bb) - (ab * ab);
> > > > vv = (bb * cc) - (bc * bc);
> > > > uv = (ab * bc) - (ac * bb);
> > > > den = 1.0 / sqrt(uu * vv);
> > > > co = uv * den;
>
> The the following, after the third line above, in place of the last two
> lines:
>
> if( uv == 0. ){ /* or maybe uv < 1.d-10 or something? */
> co = 1.0; /* or maybe something else?? */
> } else {
> den = 1.0 / sqrt(uu * vv);
> co = uv * den;
> }
>
> ....dac
>
>
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> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>



-- 
Best,
InSuk Joung
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Received on Fri Jul 30 2010 - 07:00:34 PDT
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