[phenixbb] twin refine error message

Alex Taylor taylor at biochem.uthscsa.edu
Thu Mar 26 08:44:47 PDT 2009


Hi,

I am trying to refine using the following twin operators output from 
xtriage for C2221

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

but phenix.refine (vers 1.4-4 and 1.4-3) fails with the following error 
message:

=============================== refinement start 
==============================

Traceback (most recent call last):
  File 
"/usr/progs/linux/phenix-1.4-4/phenix/phenix/command_line/refine.py", 
line 18, in <module>
    command_line.run(command_name="phenix.refine", args=sys.argv[1:])
  File 
"/usr/progs/linux/phenix-1.4-4/phenix/phenix/refinement/command_line.py", 
line 89, in run
    call_back_after_monitor_collect=call_back_after_monitor_collect)
  File 
"/usr/progs/linux/phenix-1.4-4/phenix/phenix/refinement/driver.py", line 
1121, in run
    call_back_after_monitor_collect = call_back_after_monitor_collect)
  File 
"/usr/progs/linux/phenix-1.4-4/phenix/phenix/refinement/strategies.py", 
line 191, in refinement_machine
    twin_law = sgtbx.rt_mx( params.twinning.twin_law )
RuntimeError: cctbx InternalError: 
/net/anaconda/scratch1/phenix/phenix-1.4-4/cctbx_project/cctbx/sgtbx/rt_mx.cpp(230): 
Unsuitable value for rational rotation matrix.

I am running the RedHat WS 5.2 64-bit OS.

Thanks for suggestions,

Alex

-- 
Alex Taylor, Ph.D.
Technical Director, X-ray Crystallography Core Laboratory
University of Texas Health Science Center at San Antonio
Office: 210-567-3781 FAX: 210-567-6595




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