Dear colleagues, I would like to confirm which, if any, twin laws/symmetry operators were applied during a given run of "r_free_flags.generate", but I cannot find the information in the log file of phenix.refine. Am I missing something? If not, could the program be modified to write out that information? In my concrete example, I ran phenix refine with a scalepack file in P4, for which xtriage suggested a P422 point group. Thank you, Wolfram Tempel
All twin laws are always taken into account by default.
Not a bad idea to write that out explicitly indeed.
P
2010/7/30 wtempel
Dear colleagues, I would like to confirm which, if any, twin laws/symmetry operators were applied during a given run of "r_free_flags.generate", but I cannot find the information in the log file of phenix.refine. Am I missing something? If not, could the program be modified to write out that information? In my concrete example, I ran phenix refine with a scalepack file in P4, for which xtriage suggested a P422 point group. Thank you, Wolfram Tempel _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
-- ----------------------------------------------------------------- P.H. Zwart Research Scientist Berkeley Center for Structural Biology Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 BCSB: http://bcsb.als.lbl.gov PHENIX: http://www.phenix-online.org SASTBX: http://sastbx.als.lbl.gov -----------------------------------------------------------------
Hi Wolfram, You can run iotbx.lattice_symmetry --unit_cell=12,12,12.1,89,90,92 P to find out the highest symmetry compatible with your unit cell. This is what's used internally as the space group when generating the R-free flags. Ralf
participants (3)
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Peter Zwart -
Ralf W. Grosse-Kunstleve -
wtempel