Oh, that original posting was supposed to read as follows. (I forgot "{1
1 1}".)
Anyway, it's fixed.
Note that getproperty extractModel has unexplored potential. This was a
very simple way to get a list of what was connected to what.
Bob
>> 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 {1 1 1}
>> 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/
>>> _____________________________________________________________
>>>
>>>
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>>
>>
>
>
-------------------------------------------------------------------------
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
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