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 <lt...@columbia.edu> wrote: > > > 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 > > > > On Mon, Jun 11, 2018 at 4:53 AM, Randy Read <rj...@cam.ac.uk > <mailto:rj...@cam.ac.uk>> 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: rj...@cam.ac.uk > <mailto:rj...@cam.ac.uk> > Cambridge CB2 0XY, U.K. www-structmed.cimr.cam.ac.uk > <http://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 > <https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1> > > <symsho.txt><symsho.prt> ------ 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: rj...@cam.ac.uk 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
