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