Re: [PyMOL] minimum rotation between views

  many thanks……much appreciated.
 
    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: Jon...@st..., Web: www.strubi.ox.ac.uk 
Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547       

On 25 Nov 2013, at 18:29, Sampson, Jared <Jar...@ny...> wrote:

> Hi Jonathan - 
> 
> There is a script by Christoph Gohlke on the PyMOL Wiki called transformations.py  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 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 <ha...@st...>
>  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 <jon...@st...> 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: Jon...@st..., Web: www.strubi.ox.ac.uk
>> Tel: (+44) - 1865 - 287561, FAX: (+44) - 1865 - 287547
>> 
>> 
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>> 
>> -- 
>> Robert M. Hanson
>> Larson-Anderson Professor of Chemistry
>> St. Olaf College
>> Northfield, MN
>> http://www.stolaf.edu/people/hansonr
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>> 
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>> it is better to take what answer we get. 
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