Hello,
this may perhaps fall under "garbage in, garbage out".
The following reflection results in the appended stack trace.
Would it be reasonable to instead just treat such reflection as missing?
Best regards,
Wolfram Tempel
RFREE F_r1lo1 SIGF_r1lo1 DANO_r1lo1
SIGDANO_r1lo1 F_r1lo1(+) SIGF_r1lo1(+) F_r1lo1(-)
SIGF_r1lo1(-) ISYM_r1lo1 IMEAN_r1lo1 SIGIMEAN_r1lo1
I_r1lo1(+) SIGI_r1lo1(+) I_r1lo1(-) SIGI_r1lo1(-)
20 4 54 11 None None -3.61389
15.223 19.349 9.78972 22.9629
11.6577 0 -227.641 69.6184
-205.607 83.633 -277.365 125.635
<trace>
Traceback (most recent call last):
File
"Blah/phenix-1.8-1069/build/intel-linux-2.6-x86_64/../../phenix/phenix/command_line/refine.py",
line 11, in <module>
command_line.run(command_name="phenix.refine", args=sys.argv[1:])
File "Blah/phenix-1.8-1069/phenix/phenix/refinement/command_line.py",
line 74, in run
master_params=customized_master_params)
File "Blah/phenix-1.8-1069/phenix/phenix/refinement/command_line.py",
line 274, in __init__
reflection_file_server = self.reflection_file_server()
File "Blah/phenix-1.8-1069/phenix/phenix/refinement/command_line.py",
line 793, in reflection_file_server
err=self.log)
File "Blah/phenix-1.8-1069/cctbx_project/iotbx/reflection_file_utils.py",
line 448, in __init__
force_symmetry=self.force_symmetry))
File
"Blah/phenix-1.8-1069/cctbx_project/iotbx/reflection_file_reader.py", line
209, in as_miller_arrays
base_array_info=base_array_info)
File "Blah/phenix-1.8-1069/cctbx_project/iotbx/mtz/__init__.py", line
502, in as_miller_arrays
dataset=dataset)
File "Blah/phenix-1.8-1069/cctbx_project/iotbx/mtz/__init__.py", line
610, in group_columns
group = self.extract_delta_anomalous(*labels)
RuntimeError: cctbx Error: Invalid combination of values while extracting
anomalous array from columns: F_r1lo1, SIGF_r1lo1, DANO_r1lo1,
SIGDANO_r1lo1, hkl=(20,4,54) [tip: "phenix.mtz.dump --show_column_data
file_name" is available for inspecting the MTZ file]
</trace>
