Hi Jonathan -
There is a script by Christoph Gohlke on the PyMOL Wiki called
transformations.py<http://pymolwiki.org/index.php/Transformations> which may
be useful. It provides several functions that can be used to manipulate
quaternions. I used it to calculate pseudo-twofold axes for my Fab elbow
angle<http://pymolwiki.org/index.php/Elbow_angle> script last year. The
implementation would be different, using camera matrices instead of object
matrices, but the general idea would be similar.
Cheers,
Jared
--
Jared Sampson
Xiangpeng Kong Lab
NYU Langone Medical Center
550 First Avenue
New York, NY 10016
212-263-7898
http://kong.med.nyu.edu/
On Nov 25, 2013, at 11:20 AM, Robert Hanson
<hans...@stolaf.edu<mailto:hans...@stolaf.edu>>
wrote:
Jonathan, this is called the quaternion difference, but I don't know how you
get access to quaternions in PyMOL. If you could, you would just take the
difference between the two quaternion representations of the views and get it's
angle for the corresponding axis-angle.
Jason, are there standard Python utilities that one can use to get the
quaternion equivalents of PyMOL matrices?
Bob
On Mon, Nov 25, 2013 at 9:14 AM, Jonathan Grimes
<jonat...@strubi.ox.ac.uk<mailto:jonat...@strubi.ox.ac.uk>> wrote:
is there a script available to calculate the min rotation about a vector
that describes the relationship between 2 views……
i am happy to ignore any translational component but i have 2 views
of a molecule and want to say that theres a *** deg rotation between the
2 views ?
thanks
jon
Dr. Jonathan M. Grimes,
NDM Senior Reseach Fellow
University Research Lecturer
DIAMOND Research Fellow
Division of Structural Biology
Wellcome Trust Centre for Human Genetics
University of Oxford
Roosevelt Drive,
Oxford OX3 7BN, UK
Email: jonat...@strubi.ox.ac.uk<mailto:jonat...@strubi.ox.ac.uk>, Web:
www.strubi.ox.ac.uk<http://www.strubi.ox.ac.uk/>
Tel: (+44) - 1865 - 287561<tel:%28%2B44%29%20-%201865%20-%20287561>, FAX: (+44)
- 1865 - 287547<tel:%28%2B44%29%20-%201865%20-%20287547>
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