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 ROTMAT or glrf, and I haven't succeeded in matching the ones from Liang's sample job for glrf yet, but here's a sample job for ROTMAT: rotmat << eof > rotmat.log CRYSTAL NUMBER 1 CELL 30 30 40 90 90 90 CRYSTAL NUMBER 1 ORTH 1 CRYSTAL NUMBER 1 SYMM P422 INPUT CCP4 ALPHA BETA GAMMA 40 70 180 INPUT CCP4 ALPHA BETA GAMMA 90 90 90 OUTPUT CCP4 PHI PSI KAPPA END eof Best wishes, Randy > On 11 Jun 2018, at 13:33, Randy Read <[email protected]> wrote: > > 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 <[email protected] >> <mailto:[email protected]>> 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 <[email protected] >> <mailto:[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] >> <mailto:[email protected]> >> 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: [email protected] > <mailto:[email protected]> > 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> ------ 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
