I get a script error when loading this page (XP/FireFox 1.5).
This appears when I try to load one of the files in the drop down
menu (e.g. quartz.cif, calcite.cif) and appears in the blue bar at
the top (what's it called?). This reads .../cif/quartz.cif.cif
(sic) and seems to imply that it's looking for a "filename.cif.cif"
file. Is the script adding another ".cif" at some point?
Anthony Lewis
http://www.stolaf.edu/people/hansonr/jmol/xtalx
Sorry, I think you got caught between updates. That's fixed. Please do
look again. I just added some more fun features:
crystal "growing" --- click in the "a" "b" or "c" and see the display
instantly include more unit cells in that direction. What FUN!
Ah, now rotate the model a bit. Add another unit cell.
Cool, eh? Who can be first to figure out how I did that?
Hint: Click orientation ... "save". Spin the model around, reload it,
do anything you want. Click on "restore". This you can do in 10.2, not
just the 10.x prototype.
CIF is done, including multiple models. Thank you, Rich Ball and Ralf
Grosse-Kunstleve.
SHELX LATT/SYMM is in. Thank you so very much, Patrick Carroll.
PDB is upgraded to allow multiple models with different unit cells.
CML COULD be upgraded to include fractional coordinates, but has not
been. Not clear there is any interest out there for that.
Check out some of the examples. Maybe some fine tuning to do....
Note that you can edit the text box (take out symmetry, for example)
and click the "load" button under the text box to load THAT revised
model. Some interesting possibilities here.
Who ever heard of an "editable viewer"? (Hmm, sounds like lunch....)
Prototype additions to the command set include:
select within(MOLECULE, atomno=1)
select SYMMETRY
color atoms MOLECULE
set picking MOLECULE
Next step: A [moleculeinfo] button that will display a list of all
molecules, which you can then selectively look at (similar to what I
put up for [dataSet] (that is, a model list).
Please, if you have any interest in crystals, do load some of your own
crystal structures into this page by pasting them into the textbox.
Oh! I just realized you can use "CTRL-Z" to unclip things from a
Netscape textbox. So, for example, you can laod k04041.res, then take
out the SYMM and LATT commands one by one. Then click load, ctrl-z,
load, ctrl-z, etc.... This is good.
Miguel, I'm pretty sure this solves the "crystal growing" problem.
This might be about as far as I'm going to go with this. (Well, there
is the idea of displaying those symmetry planes and axes
automatically, I guess.... But I think I'll leave that for another day!
The functionality is working beautifully in the prototype. Someone
really interested in such things can certainly have some fun. If
people like it, Miguel can probably move it to the main branch without
too much difficulty, I think, because it is very specialized,
localized functionality. Just refer to my commits to bob200603 for
guidance.
Bob
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