[phenixbb] refine error when optimize_wxc w/o optimize_wxu turned on

shi jiahai jiahai.shi at gmail.com
Mon Mar 10 04:51:24 PDT 2008

Hi, Dear all,

I was using phenix.refine to refine the structure. Once I turned on
optimize_wxc w/o optimize_wxu, the job failed with the following message.

----------xray term weight optimization (wxc)----------

Traceback (most recent call last):
  File "/Application/phenix/phenix-1.3b-rc6/phenix/phenix/command_line/refine.py",
line 5, in <module>
    command_line.run(command_name="phenix.refine", args=sys.argv[1:])
  File "/Application/phenix/phenix-1.3b-rc6/phenix/phenix/refinement/command_line.py",
line 82, in run
  File "/Application/phenix/phenix-1.3b-rc6/phenix/phenix/refinement/driver.py",
line 1143, in run
    call_back_after_monitor_collect = call_back_after_monitor_collect)
  File "/Application/phenix/phenix-1.3b-rc6/phenix/phenix/refinement/strategies.py",
line 449, in refinement_machine
    log                           = log)
  File "/Application/phenix/phenix-1.3b-rc6/phenix/phenix/refinement/weight_xray_chem.py",
line 256, in __init__
  File "/Application/phenix/phenix-1.3b-rc6/phenix/phenix/refinement/weight_xray_chem.py",
line 511, in wxc_optimization
    wxc = self.holder.wxc

The phenix I used is the latest version, 1.3b rc6.
The platform is intel-linux-2.6 redhat-e4.
Python is 2.4.2

Could anyone please tell me what the problem is?

Thank you very much!

Best Regards,
Shi Jiahai
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