<div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br><br>i am refining a neutron structure and i keep having this error: <br><br><br> File "/usr/local/phenix-dev-1129/build/intel-linux-2.6/../../phenix/phenix/command_line/refine.py", line 11, in <module><br>
command_line.run(command_name="phenix.refine", args=sys.argv[1:])<br> File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/command_line.py", line 146, in run<br> call_back_handler=call_back_handler)<br>
File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/driver.py", line 1533, in run<br> ncs_manager = self.ncs_manager)<br> File "/usr/local/phenix-dev-1129/phenix/phenix/refinement/strategies.py", line 1109, in refinement_machine<br>
h_params = h_params)<br> File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 212, in __init__<br> nproc = nproc)<br> File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 315, in __init__<br>
result = self.try_weight(weight, print_stats=True)<br> File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 401, in try_weight<br> minimized = self.minimize()<br> File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/refinement/adp_refinement.py", line 470, in minimize<br>
self.model.set_refine_individual_adp()<br> File "/usr/local/phenix-dev-1129/cctbx_project/mmtbx/model.py", line 1231, in set_refine_individual_adp<br> iselection = selection_iso.iselection())<br>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.<br>
<br>
i see the last line is already a known issue as it was already posted in phenixbb in 2010 but was perhaps solved offline.<br>
<br>
thanks in advance for any help (as i am really stuck)<span class="HOEnZb"><font color="#888888"><br clear="all"><br>-- <br>Dr. Maxime Cuypers<br>Institut Laue Langevin (ILL), Deuteration lab<br>Rue Jules Horowitz, 6, BP 156<br>
38042 Grenoble cedex 9<br>France<br>
<br><br>
</font></span></blockquote></div><br><br>