error loading SHELXL HKLF4 reflection file
Dear phenix developers, I am using the one of the latest phenix.refine nightly builds, and I'm trying to load a SHELXL .hkl file into phenix; phenix.refine xxx_refine_004.def xray_data.file_name="/path/xxx.hkl"=hklf4 The "Iobs,SigIobs"labels are well recognized (so the "Merging symmetry-equivalent intensities" subroutine works ok), but the necessary "=hklf4" or "=intensities" appendage seems to cause problems. The strange thing is that in phenix.xtriage, the same command line flag works perfectly fine. Thank you for any pointers! Jonathan Elegheert PhD student Ghent University -------------- Traceback (most recent call last): File "/usr/local/phenix-1.4-95/phenix/phenix/command_line/refine.py", line 19, in <module> command_line.run(command_name="phenix.refine", args=sys.argv[1:]) File "/usr/local/phenix-1.4-95/phenix/phenix/refinement/command_line.py", line 68, in run log=log) File "/usr/local/phenix-1.4-95/phenix/phenix/refinement/command_line.py", line 245, in __init__ log = self.log) File "/usr/local/phenix-1.4-95/cctbx_project/mmtbx/utils.py", line 201, in __init__ self.raw_flags = self.extract_flags(data = self.raw_data) File "/usr/local/phenix-1.4-95/cctbx_project/mmtbx/utils.py", line 266, in extract_flags parameter_scope = self.flags_parameter_scope) File "/usr/local/phenix-1.4-95/cctbx_project/iotbx/reflection_file_utils.py", line 566, in get_r_free_flags miller_arrays = self.get_miller_arrays(file_name=file_name) File "/usr/local/phenix-1.4-95/cctbx_project/iotbx/reflection_file_utils.py", line 406, in get_miller_arrays if (os.path.samefile(canonical_file_name, tabulated_file_name)): File "/usr/local/phenix-1.4-95/build/intel-linux-2.6-x86_64/base/lib/python2.6/posixpath.py", line 153, in samefile s2 = os.stat(f2) OSError: [Errno 2] No such file or directory: '/path/xxx.hkl=hklf4'
OSError: [Errno 2] No such file or directory: '/path/xxx.hkl=hklf4'
That's a bug. Sorry. But I think you can easily work around it by using phenix.reflection_file_converter to make an mtz file. For example: phenix.reflection_file_converter "/path/xxx.hkl"=hklf4 --symmetry=xxx.ins --mtz . This will extract the symmetry information from xxx.ins. You can specify other files, e.g. --symmetry=xxx.mtz, xxx.inp etc. I hope one of the files you have will work. In the worst case, use --unit-cell and --space-group to define the symmetry information. Ralf
participants (2)
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jonathan elegheert
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Ralf W. Grosse-Kunstleve