OK, a question for the crystallography subgroup:
Nick Greeves has pointed out that some of the unit cell functions have
recently changed (probably when I added generalized data graphing) Here is
the situation:
prior to Jmol 11.8.[what?]
unitcell {0.5 0.5 0.5}
just moved the cell and axes. Only the visual effect of the cage itself was
shifted.
Recently, though, I made a change so that fractional coordinates are
reported differently depending upon where the unitcell has been positioned.
That, I think, was a mistake. It messed up some pages, and it could be
confusing. So I've gone back to the original way.
Now it's like this:
Absolute fractional coordinates - based on the file position of XYZ
----------------------------------------------------------------------
x = {1/2 1 1/2} # fractional coordinates
y = {atomno=3}.fxyz # fractional coordinates
select cell=555
select cell={2 2 2}
Relative fractional coordinates - based on the current setting of UNITCELL
---------------------------------------------------------------------------------
x = {atomno=3}.uxyz # fractional unit cell coordinates (all between 0 and
1)
isosurface hkl {2 2 2}
select UNITCELL
draw intersection UNITCELL hkl {2 2 2}
=======================
Because I think it still would be useful to have the ability to address
points relative to the unit cell, I've also added these:
{atomno=3}.fux .fuy .fuz .fuxyz
and
set fractionalRelative
this setting makes {1/2 1/2 1/2} and CELL=555 or CELL={2 2 2} relative to
the current unit cell.
Sound OK?
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
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