Otis,
It would be good to implement that. Feature request! Suggest a keyword
option that would describe this.
There is a scripting way to do this. You find the axis perpendicular to the
two groups, determine the angle required, and rotate one CW while the other
CCW.
Given center {C} and two attached carbons, {Ca} and {Cb}, then:
v1 = {Ca}.xyz - {C}.xyz
v2 = {Cb}.xyz - {C}.xyz
theAxis = cross(v1, v2)
theAngle = angle(v1, {0 0 0}, v2)
the two groups are found using select within(BRANCH,....)
Then you do rotateSelected:
select within(BRANCH, {C}, {Ca})
rotateSelected MOLECULAR {C} @theAxis @theAngle
select within(BRANCH, {C}, {Cb})
rotateSelected MOLECULAR {C} @theAxis @{-theAngle}
Should do the trick.
Bob
On Tue, Feb 2, 2010 at 10:36 AM, Otis Rothenberger <o...@chemagic.com>wrote:
> Hello-
>
> I'm trying to invert the configuration of a single carbon atom. The
> symmetry operation of invertSelected inverts the configuration of
> target atom attached carbon atoms as well as the target. I tried
> selecting only the four target atom attached carbon atoms and then
> cleaning up with a minimize. Interesting visual, but again neighboring
> atom configuration is inverted after minimization.
>
> Three questions:
>
> 1) Am I missing another invertSelected possibility?
> 2) Alternatively, is there a general scripting approach to simply swap
> two groups attached to the target atom?
> 3) Is there an alternative scripting path to my objective?
>
> Otis
>
> --
> Otis Rothenberger
> http://chemagic.org
>
>
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--
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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