{a}.xyz == {b}.xyz
With {a} == {b} by itself it is just checking whether the NUMBER of atoms in
set a is the same as the NUMBER of atoms in set b.
Bob
On Fri, Mar 26, 2010 at 5:43 AM, Rolf Huehne <[email protected]> wrote:
> On 03/26/2010 06:30 AM, Otis Rothenberger wrote:
> > Bob,
> >
> > I'm making some progress on your suggestion to check and branch during
> the
> > addition of atoms (below). One problem that I'm having is comparing
> points,
> > so I thought that better check with you. If I have two points defined, a
> and
> > b, shouldn't the following syntax produce a true or false based on xyz
> > identity of the points?
> >
> > If ({a} == {b}){do stuff;};continue on to other stuff;
> >
> > I can send you the specific code, but I thought I'd ask about my basic
> > understanding of point math and logic first. My problem is that the above
> > seems to be true for points that are not the same.
> >
> The scripting documentation on Jmol math says:
>
> point == point
> true if the distance between the points is less than 1E-6.
>
> So the coordinates must not be identical.
> Maybe it helps if you compare the individual xyz values instead:
>
> if ({a}.x == {b}.x AND {a}.y == {b}.y AND {a}.z == {b}.z)
>
> Regards,
> Rolf
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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