I really just want to use it as a quick and dirty way of editing
molecules without having to script each change -- especially for
macromolecules where the general shape can be more important for
visualisation than precise bond angles. It's certainly a niche feature
and if it's not intended to be a feature in Jmol it's not a problem. I
can code what I need into my app quite easily.
On the other hand, there was some chat about enabling some editing
features. If this goes ahead, this might be quite a nice feature to
include, if only to let the user get the general shape right before
running an energy minimisation.
Cheers,
Chris.
Robert Hanson wrote:
ah, ok. I see. Hard to believe this is going to be useful,
considering the degrees of freedom. How do you figure it will be used?
On Thu, Apr 30, 2009 at 9:26 AM, Chris Foley
<[email protected]>
wrote:
I'm afraid not. It appeared to work when the water molecule was
selected. But all the atoms of HOH were selected. When I tried
selecting a methyl group (select c13,h16,h17,h18) the whole caffeine
molecule was rotated.
In case it helps, I used Windows XP, Sun Java plugin 1.6.0_13 on
Internet Explorer.
Cheers,
Chris.
Robert Hanson wrote:
Did it work at http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm
# 30?
On Thu, Apr 30, 2009 at 5:54 AM, Chris
Foley <[email protected]>
wrote:
Thanks for the reply
Robert. I downloaded 11.7.33 but unfortunately I
can't get the rotation to work. I can translate the atoms as you
describe but can't rotate them.
Also, is it possible to change the point the atoms rotate around? The
kind of thing I want to do is rotate a group around the atom it is
attached to.
Thanks again,
Chris.
Robert Hanson wrote:
It's in there, at least for Jmol 11.7.
See http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm
30. selective atom rotation and translation
# Using set dragSelected in Jmol 11.7.25 you can move selected atoms
around, translating them with ALT-SHIFT-LEFT mouse and rotating them
around their geometric center using ALT-LEFT or CTRL-ALT-RIGHT.
Selection halos are automatically turned on during mouse-drag actions.
(Still a few bugs there....)
load caffeine.xyz;load append water.xyz;frame 0;select
2.1;selectionHalos on
set dragSelected !dragSelected
On Wed, Apr 29, 2009 at 9:16 AM,
Chris
Foley <[email protected]>
wrote:
Hi
Jmol users,
I would like to be rotate the selected atoms with the mouse.
The rotateSelected command is almost perfect... but only works via
scripting, not mouse interaction.
The "allowrotateselected = true" setting is also close but rotates the
entire molecule, not just the selected atoms.
I was wondering (hoping) if I've missed something that would let me set
this up quickly and easily. If not, no worries. I can write a small Java
application that will do the job.
Cheers,
Chris Foley.
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Robert M. Hanson
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_______________________________________________
Jmol-users mailing list
[email protected]
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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
------------------------------------------------------------------------------
Register Now & Save for Velocity, the Web Performance &
Operations
Conference from O'Reilly Media. Velocity features a full day of
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and Save an extra 15% before 5/3. http://p.sf.net/sfu/velocityconf
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
--
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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