I found a bug in generating atoms via symmetry that is generating two
atoms in the same location. I will track it down this morning. Alan, it
shows up with your y1237.cif. If you do:
load y1237.cif
getproperty extractmodel "atomno=10 or connected(atomno=10)"
you get too many oxygen atoms.
This leads to incorrect polyhedra production.
\
Bob
Alan Hewat wrote:
>Up to 10.9.75 I loaded multiple cells eg {3 3 3} in order to construct
>polyhedra at cell edges, and then did a restrict cell={ 2 2 2 } to hide all
>except the atoms in the central cell. I found that if I had multiple frames in
>my CIF I needed to step through them eg as follows before drawing the
>polyhedra etc.
>'frame 1;unitcell {1 1 1};frame 2;unitcell {1 1 1};frame 3;unitcell {1 1
>1};frame 4;unitcell {1 1 1};'+
>
>This worked up to 10.9.75 eg:
>http://icsd.ill.fr/icsd/cifdraw.php?filen=help/y12367.cif&id[]=0
>but the above multiple frame line hangs 10.9.79. Since I didn't understand why
>I had to step through the frames in the first place, it is perhaps not
>surprising that this no longer works for me :-) But if I leave it out, I only
>have polyhedra for the 1st frame.
>
>Otherwise, I like the idea of simplifying the menus depending on what the user
>seems to be doing, but am not entirely convinced about the dynamic menus, and
>having different menus depending on whether one right-clicks in the background
>or left clicks on the Jmol logo. For example, if I click on the logo and ask
>to view the CIF, not only does this no longer work :-) but afterwards I only
>have access to the models menu from the logo. I have to right-click on the
>background to obtain access to other menus, even the console or the
>Style-Atoms menu (and why so many choices of van der Waals radii and no ionic
>radii?).
>
>The great thing about Jmol is that so much is possible, and that it can be
>tailored for different audiences by constructing one's own scripts and menus.
>(When I work out how to use multiple CIF frames correctly).
>
>Alan.
>_____________________________________________________________
>Dr Alan Hewat, ILL Grenoble, FRANCE<[EMAIL PROTECTED]>fax+33.476.20.76.48
>+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/
>_____________________________________________________________
>
>
>-------------------------------------------------------------------------
>Using Tomcat but need to do more? Need to support web services, security?
>Get stuff done quickly with pre-integrated technology to make your job easier
>Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
>http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
>_______________________________________________
>Jmol-users mailing list
>[email protected]
>https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
-------------------------------------------------------------------------
Using Tomcat but need to do more? Need to support web services, security?
Get stuff done quickly with pre-integrated technology to make your job easier
Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
