Eleanor Dodson also mentioned offline that the CCP4 program ROTMAT can do the
calculation. At first I thought that you would have to use a separate run for
each NCS operator, but you can give multiple input angles with ROTMAT as well.
I will have to sort out which angle conventions I want in RO
Dear Liang,
Thanks, that looks like that will do the job very well starting from a list of
NCS rotations!
Best wishes,
Randy
> On 11 Jun 2018, at 12:23, Liang Tong wrote:
>
>
> Hello Randy
> The SYMShow command in GLRF can take a set of rotation angles (up to 10)
> and output all the
Yes, good point Eleanor! Many people seem to be under the misapprehension
that SRFs show only peaks due to _local_ NCS, but of course they are
indifferent to the kind of symmetry relationship and will show all
relationships (both crystallographic and NCS) within the specified radius
of integration
Hello Randy
The SYMShow command in GLRF can take a set of rotation angles (up to 10)
and output all the angles related by the crystallographic symmetry.
Hopefully this will help with what you need to do. I attach a script and
print file as examples.
best regards
Liang Tong
Columbia University
Hmm - PISA first to make the most likely assembly. of A B C D etc..
Then GESAMT to match A to B , A to C ,. ... B to C , etc
That gives "self rotations" in polar (most useful) , Euler, and matrix..
That could all be scripted - Eugene?
But of course self rotation lists do not necessarily give th
Hi,
I'd prefer not to have to reinvent a wheel that I'm almost certain is already
out there! Is there a nice tool for taking a set of coordinates and space
group information, working out the NCS relationships, applying symmetry and
generating a list of peaks that should be expected on a self-r
