<div dir="ltr"><div><div><div><div><div>hi,<br><br></div>i have the following error refining a neutron structure (no xrays data) with the latest builds (dev and official):<br></div>it used to work perfectly and now it says:<br></div>tried many things with my pdb yet to no avail. even archived runs do not work anymore.<br><br>====================== ADP refinement (reciprocal space) ======================<br><br><br> ----------Individual ADP refinement---------- <br><br> R-FACTORS <Bi-Bj> <B> WEIGHT TARGETS<br> work free delta data restr<br>19.38 23.49 4.11 1.665 13.405 32.138 0.039<br>Traceback (most recent call last):<br> File "/usr/local/phenix-1.10.1-2155/build/../modules/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-1.10.1-2155/modules/phenix/phenix/refinement/command_line.py", line 162, in run<br> call_back_handler=call_back_handler)<br> File "/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/driver.py", line 1532, in run<br> call_back_handler = call_back_handler).result<br> File "/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/strategies.py", line 201, in __init__<br> ion_placement_manager = ion_placement_manager)<br> File "/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/macro_cycle.py", line 117, in __init__<br> self.call(self.adp, "ADP refinement (reciprocal space)")<br> File "/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/macro_cycle.py", line 143, in call<br> func(prefix = prefix)<br> File "/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/macro_cycle.py", line 396, in adp<br> log = self.log)<br> File "/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/adp.py", line 62, in run<br> h_params = h_params)<br> File "/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py", line 232, in __init__<br> nproc = nproc)<br> File "/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py", line 337, in __init__<br> result = self.try_weight(weight, print_stats=True)<br> File "/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py", line 427, in try_weight<br> minimized = self.minimize()<br> File "/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py", line 496, in minimize<br> self.model.set_refine_individual_adp()<br> File "/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/model.py", line 1523, in set_refine_individual_adp<br> iselection = selection_iso.iselection())<br>RuntimeError: cctbx Internal Error: /home/builder/slave/phenix-nightly-intel-linux-2_6-x86_64-centos5/modules/cctbx_project/cctbx/xray/scatterer_flags.h(417): CCTBX_ASSERT(f.use_u_iso()) failure.<br><br><br></div>any clue what is happening? <br><br></div>thank you for your help,<br><br><div><div>Maxime Cuypers<br></div></div><div><div><div><div><div><div><div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><br><br></div></div></div></div></div></div></div></div></div></div></div></div>
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