[phenixbb] crash during refinement with twinned data

[Peter Zwart]

Hi,

Please make sure you have the latest version available and check if
tyhe error persists.
If so, contact mne personally. I might need the data and model for
easy reproduction and bug fixes.

Thanks

Peter

2007/9/10, Scott White <s.a.white at bham.ac.uk>:
> Dear PhenixBB,
>
> I'm trying to refine a structure against potentially twinned data. I
> got the twin law from xtriage. phenix.refine starts, and at some point
> crashes with the messages below. Refinement proceeds to the end if I
> don't include twinning.
>
> Any suggestions?
>
> Thanks, Scott
>
> Traceback (most recent call last):
>  File "/software/phenix-1.3b/phenix/phenix/command_line/refine.py",
> line 5, in <module>
>    command_line.run(command_name="phenix.refine", args=sys.argv[1:])
>  File "/software/phenix-1.3b/phenix/phenix/refinement/command_line.py",
> line 81, in run
>    call_back_after_monitor_collect=call_back_after_monitor_collect)
>  File "/software/phenix-1.3b/phenix/phenix/refinement/driver.py",
> line 1325, in run
>    log                     = log)
>  File "/software/phenix-1.3b/phenix/phenix/refinement/strategies.py",
> line 559, in refinement_machine
>    log                     = log)
>  File "/software/phenix-1.3b/mmtbx/mmtbx/refinement/rigid_body.py",
> line 347, in __init__
>    fmodel_copy = fmodel.resolution_filter(d_min = res)
>  File "/software/phenix-1.3b/mmtbx/mmtbx/twinning/twin_f_model.py",
> line 1042, in resolution_filter
>    sf_and_grads_accuracy_params = dc.sfg_params
>  File "/software/phenix-1.3b/mmtbx/mmtbx/twinning/twin_f_model.py",
> line 890, in __init__
>    u_part=self.scaling_parameters.u_part )
> RuntimeError: cctbx Internal Error:
> /net/anaconda/scratch1/phenix/phenix-1.3b/cctbx/include/cctbx/xray/f_model.h(91):
> CCTBX_ASSERT((f_mask.size() == 0) || (hkl.size() == f_mask.size()))
> failure.
> --
> _______________________________________
>
>   Dr Scott A. White
>   Protein Crystallography Group
>   School of Biosciences
>   University of Birmingham
>   B15 2TT
>   E: s.a.white at bham.ac.uk
>   T: +44-(0)121-414-7534
>   F: +44-(0)121-414-5925
>   W: http://www.bip.bham.ac.uk/cryst
> ______________________________________
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