>
> Hi,
>
> i am refining a neutron structure and i keep having this error:
>
>
> File
> "/usr/local/phenix-dev-1129/build/intel-linux-2.6/../../phenix/phenix/command_line/refine.py",
> line 11, in <module>
> command_line.run(command_name="phenix.refine", args=sys.argv[1:])
> File
> "/usr/local/phenix-dev-1129/phenix/phenix/refinement/command_line.py", line
> 146, in run
> call_back_handler=call_back_handler)
> File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/driver.py",
> line 1533, in run
> ncs_manager = self.ncs_manager)
> File
> "/usr/local/phenix-dev-1129/phenix/phenix/refinement/strategies.py", line
> 1109, in refinement_machine
> h_params = h_params)
> File
> "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py",
> line 212, in __init__
> nproc = nproc)
> File
> "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py",
> line 315, in __init__
> result = self.try_weight(weight, print_stats=True)
> File
> "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py",
> line 401, in try_weight
> minimized = self.minimize()
> File
> "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py",
> line 470, in minimize
> self.model.set_refine_individual_adp()
> File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/model.py", line
> 1231, in set_refine_individual_adp
> iselection = selection_iso.iselection())
> RuntimeError: cctbx Internal Error:
> /net/longnose/scratch2/phenix/phenix-dev-1129/cctbx_project/cctbx/xray/scatterer_flags.h(417):
> CCTBX_ASSERT(f.use_u_iso()) failure.
>
> i see the last line is already a known issue as it was already posted in
> phenixbb in 2010 but was perhaps solved offline.
>
> thanks in advance for any help (as i am really stuck)
>
> --
> Dr. Maxime Cuypers
> Institut Laue Langevin (ILL), Deuteration lab
> Rue Jules Horowitz, 6, BP 156
> 38042 Grenoble cedex 9
> France
>
>
>
