OK, that sounds interesting. To date with the prototype at
http://www.stolaf.edu/people/hansonr/jmol/test/proto/sym.htm
You can:
-load CIF files with or without application of symmetry
load "myfile.cif"
-load CIF files containing more than one data record
same
-load a SPECIFIC data record from a multiple-model CIF file
load "myfile.cif" 3
-load a given number of unit cells in the a, b, and c directions:
load "myfile.cif" {1,2,3}
(I'm looking for comments about those packings)
-turn the cell parameter display on and off:
set displayUnitcellParameters ON/OFF
-set the axes to be those of the unit cell and turn them on and off:
set axesUnitCell ON/OFF
set axes ON/OFF
-use the mouse to select specific molecules:
set picking molecule
-select an atom's molecule:
select within(molecule, atomno=1)
Of course, connect those hydrogen bonds:
connect 1.2 2.4 (hydrogen) (oxygen) hbonds create
(or something to that effect)
I'll take a look at the SHELX/LATT document.
In terms of adding molecules one at a time, this will be more like add
them all, then turn them all off and selectively "add" them, meaning
"display" them.
Should work!
Bob
P.J. Carroll wrote:
I agree with Egon that the inclusion of symmetry in Jmol would be
very useful to practicing crystallographers like myself. It could be
used to display and teach space group symmetry (take a look at
http://macxray.chem.upenn.edu/cells/cell457total.html) and to
investigate intermolecular attractions like hydrogen bonds (see
http://macxray.chem.upenn.edu/9178.html).
Also, to address a question about the LATT instruction in SHELXL,
I have prepared a PDF document that explains it
(http://macxray.chem.upenn.edu/LATT.pdf).
I would want the user to have as much control as possible. It
would be somewhat useful to have an option that just fills the unit
cell with the molecules, but each packing diagram investigation is
different and it would be desirable to be able to add a molecule at a
time by selecting a symmetry position and any necessary translations.
Patrick J. Carroll
Director, X-ray Facility
Department of Chemistry
University of Pennsylvania
Philadelphia, PA
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