[phenixbb] twin refinement error
jonathan elegheert
jonathan.elegheert at ugent.be
Wed Apr 8 08:02:51 PDT 2009
Dear Phenix developers,
I am rigid-body refining a PM-twinned structure (C2221 => P6x22) with
the operators suggested from xtriage or SFcheck but I keep running into
this same error (version 1.4.3 or latest cci aps bundles);
1/2*h-1/2*k,-3/2*h-1/2*k,-l
1/2*h+1/2*k,3/2*h-1/2*k,-l
Any suggestions as to how I can resolve this?
Many thanks in advance,
Jonathan Elegheert
PhD student
Ghent University
Belgium
-------------------------------------------------------------------------
Traceback (most recent call last):
File
"/usr/local/cciapps/cci_apps_sources/phenix/phenix/command_line/refine.py",
line 16, in <module>
command_line.run(command_name="phenix.refine", args=sys.argv[1:])
File
"/usr/local/cciapps/cci_apps_sources/phenix/phenix/refinement/command_line.py",
line 89, in run
call_back_after_monitor_collect=call_back_after_monitor_collect)
File
"/usr/local/cciapps/cci_apps_sources/phenix/phenix/refinement/driver.py",
line 1121, in run
call_back_after_monitor_collect = call_back_after_monitor_collect)
File
"/usr/local/cciapps/cci_apps_sources/phenix/phenix/refinement/strategies.py",
line 190, in refinement_machine
twin_law = sgtbx.rt_mx( params.twinning.twin_law )
RuntimeError: cctbx InternalError:
/net/garter/scratch1/rwgk/auto_build/sources/cctbx/sgtbx/rt_mx.cpp(230):
Unsuitable value for rational rotation matrix.
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