Re: [Jmol-users] Thermal ellipsoid plots?

[Alan H. <he...@il...>]

Bob Hanson said:

>>For such small structures, solid surfaces for Uij,
>>like your very attractive isosurfaces, should perhaps not take too long?
>>
> No, not long. It's done. I woke up this morning with the solution and
> worked on it after classes today.

I meant the time to draw the surfaces Bob. I know that you yourself are
always pretty quick :-) I had no problem with your server this morning -
it may be the time of day. So I have uploaded the definitive 11.5.29 and
installed it on ICSD where I now have thermal ellipsoid display as the
default (FILL+ARCS with the elliptical intersecting planes). BALL with the
standard ellipsoid surface is an option because it is slower for larger
structures. As I said, this is really very nice. I think ICSD users will
appreciate all your good work, as I do.

Thanks again, Alan.

> We now have:
>
> set ellipsoidAxes on/off
> set ellipsoidArcs on/off
> set ellipsoidBall on/off
> set ellipsoidFill on/off
> set ellipsoidDots on/off
>
> ARCS show the equator lines; AXES show axes;
> BALL gives the standard ellipsoid
> FILL+ARCS gives the elliptical intersecting planes
> FILL+BALL gives the cutout octant
> DOTS gives a twinkling probability ellipsoid
>
> You can mix and match, but DOTS and any of FILL/BALL/ARCS are
> incompatible, and if you turn everything off, you still get AXES.
>
> So that should be plenty of options!
>
> I'm uploading now. Files should appear soon in
>
> http:chemapps.stolaf.edu/jmol/docs/examples-11
>
> Bob
>
>
>>I will take a look at your x4 scale factor, but as you say it's probably
>>the 1/2 squared left out in the definition of Uij, that I'm sure Mercury
>>has right. Not too important compared to the relative magnitudes and
>>directions of the ellipsoid axes.
>>

> ok, please do check that. It's important enough that I don't want to
> have it wrong.
______________________________________________
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
<Alan.Hewat@NeutronOptics.com> +33.476.98.41.68
      http://www.NeutronOptics.com/hewat
______________________________________________