I've had a couple of requests for the jiffy program that interpreted the transformation, so here's the FORTRAN source code for decomp.f, for anyone who is interested. It's very simple, so all you should need to do is something like:
gfortran decomp.f -o decomp to get an executable (or replace gfortran by g77 or f77, as appropriate). Put the matrix and vector into a file (say matvec.dat), then: decomp < matvec.dat It takes a matrix and vector as four lines on standard input, then decomposes the transformation into a rotation around an axis, a point on the axis, and a translation parallel to the axis. Regards, Randy
decomp.f
Description: Binary data
On 21 Feb 2012, at 14:01, Randy Read wrote: > Hi, > > I'm sure there's a way to do this in CCP4, but using some little jiffy > programs I've collected over the years... > > That's a 133 degree rotation around an axis defined by the unit vector > 0.290647, 0.624977, 0.724519, and there's a small screw component of about > 2.4A along the axis, so it's an improper rotation. > > On the other hand, if you combine a crystallographic symmetry operator with > that transformation, you might still find that it's equivalent to a proper > rotation. > > Regards, > > Randy Read > > On 21 Feb 2012, at 13:47, Francis E Reyes wrote: > >> Hi all >> >> This structure has the following ncs (output via phenix.simple_ncs_from_pdb) >> OPERATOR 1 >> CENTER: 18.3443 -55.4605 23.0986 >> >> ROTA 1: 1.0000 0.0000 0.0000 >> ROTA 2: 0.0000 1.0000 0.0000 >> ROTA 3: 0.0000 0.0000 1.0000 >> TRANS: 0.0000 0.0000 0.0000 >> >> OPERATOR 2 >> CENTER: 37.0405 -23.8676 -14.9388 >> >> ROTA 1: -0.5444 -0.2202 0.8094 >> ROTA 2: 0.8330 -0.0278 0.5526 >> ROTA 3: -0.0991 0.9751 0.1985 >> TRANS: 45.3456 -78.7231 53.0085 >> >> >> It looks two-foldish but I'm not sure if it's proper or improper. (I'm >> trying to rationalize the lack of peaks on the self rotation maps). >> >> >> Any help would be appreciated. >> >> F >> >> >> >> --------------------------------------------- >> Francis E. Reyes M.Sc. >> 215 UCB >> University of Colorado at Boulder > > ------ > 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 ------ 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
