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Dear Pavel, One of my structure suffers exactly from the same PM twinning (b=sqrt(3)*a, gamma=119.8, C222(1)==>P6(3)22), but this involves then three twinned domains. Is it possible to specify both operators in phenix.refine, and if yes, how? Thankx in advance, Imre Pavel Afonine írta:
Hi Jonathan,
this is a bug and it is fixed already. Please use one of the latest development versions of PHENIX:
https://www.phenix-online.org/download/phenix/nightly/
Pavel.
On 4/8/09 8:02 AM, jonathan elegheert wrote:
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
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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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