hi,
i have the following error refining a neutron structure
(no xrays data) with the latest builds (dev and
official):
it used to work perfectly and now it says:
tried many things with my pdb yet to no avail. even archived
runs do not work anymore.
====================== ADP refinement (reciprocal space)
======================
----------Individual ADP
refinement----------
R-FACTORS <Bi-Bj> <B> WEIGHT
TARGETS
work free delta data restr
19.38 23.49 4.11 1.665 13.405 32.138 0.039
Traceback (most recent call last):
File
"/usr/local/phenix-1.10.1-2155/build/../modules/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-1.10.1-2155/modules/phenix/phenix/refinement/command_line.py",
line 162, in run
call_back_handler=call_back_handler)
File
"/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/driver.py",
line 1532, in run
call_back_handler = call_back_handler).result
File
"/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/strategies.py",
line 201, in __init__
ion_placement_manager = ion_placement_manager)
File
"/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/macro_cycle.py",
line 117, in __init__
self.call(self.adp, "ADP refinement (reciprocal
space)")
File
"/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/macro_cycle.py",
line 143, in call
func(prefix = prefix)
File
"/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/macro_cycle.py",
line 396, in adp
log = self.log)
File
"/usr/local/phenix-1.10.1-2155/modules/phenix/phenix/refinement/adp.py",
line 62, in run
h_params = h_params)
File
"/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py",
line 232, in __init__
nproc = nproc)
File
"/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py",
line 337, in __init__
result = self.try_weight(weight, print_stats=True)
File
"/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py",
line 427, in try_weight
minimized = self.minimize()
File
"/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/refinement/adp_refinement.py",
line 496, in minimize
self.model.set_refine_individual_adp()
File
"/usr/local/phenix-1.10.1-2155/modules/cctbx_project/mmtbx/model.py",
line 1523, in set_refine_individual_adp
iselection = selection_iso.iselection())
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.