Re: [Jmol-users] Different symmetry behavior with CIF or .res

[Robert H. <ha...@st...>]

Pat, good to hear from you. I just past through Philly on my way to the
BCCE meeting at Penn State, where I am now.

Sure enough, and that reader was also not assigning International Table
numbers or Hall names, either.

See http://chemapps.stolaf.edu/jmol/Jmol-13.zip

Should be fixed.

$ load c:/temp/6063.res {555 555 1}
[looks good]
$ show symmetry
Symmetry Information:
model #1.1; name=1Defaultparameters
Spacegroup: #4: P 2yb [P 1 21 1]
Number of symmetry operations: 2
Symmetry Operations:
x,y,z
-x,y+1/2,-z


Bob

On Fri, Jul 27, 2012 at 9:10 PM, Patrick Carroll <car...@sa...>wrote:

> I seem to be getting different behavior for some of the symmetry commands
> when I read a CIF than when I read a SHELXL .res file. With a CIF,  load ""
> {555 555 1} produces a cell with the molecules normalized so the centers of
> gravity are inside the cell (as it should). But a .res file with load ""
> {555 555 1} does not provide normalized co-ordinates. It behaves the same
> as load "" {555 555 0}. Jmol version is 12.2.33.
>
>
> Pat Carroll
>
> Patrick J. Carroll, Ph.D.
> Director, X-ray Crystallography Facility
> Department of Chemistry
> University of Pennsylvania
> Philadelphia, PA
>
>
> Phone: 215-898-3505
> Web: *http://macxray.chem.upenn.edu* <http://macxray.chem.upenn.edu/>
>
>
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-- 
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900