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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 <[log in to unmask]> 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: [log in to unmask] > 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