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 the most informative result - they might well report A to B_symN E On 11 June 2018 at 09:53, Randy Read <[email protected]> wrote: > 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-rotation function? Something that takes a list of NCS operators > instead of coordinates would also be okay, though slightly less > convenient. I've seen annotated self-rotation functions in papers, but I'm > failing to find anything in the list of CCP4 programs that would do this. > > Computing a self-rotation function from the Fcalcs is another option to > prove that the structure agrees with the self-rotation function computed > from the data, but it would sometimes be helpful to be able to say which > pair of molecules led to a particular peak. > > Thanks! > > Randy Read > > ------ > Randy J. Read > Department of Haematology, University of Cambridge > Cambridge Institute for Medical Research Tel: + 44 1223 336500 > Wellcome Trust/MRC Building Fax: + 44 1223 336827 > Hills Road E-mail: [email protected] > Cambridge CB2 0XY, U.K. www-structmed.cimr.cam.ac.uk > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
