[phenixbb] fit_loops using loop_lib

[Greg Bowman]

Hi all -

I’m having a problem getting phenix.fit_loops to run using the loop library (loop_lib=True). The phenix.fit_loops seems to work fine without this keyword (I get a good solution for a test case), but I have 3A density and wanted to restrict solutions to the loop library for the poorer density regions. I am running this from the command line, with this input:

phenix.fit_loops pdb_in=refine_35-delloop1170to1172.pdb mtz_in=refine_35.mtz \
 seq_file=KRJmonomer.seq start=1170 end=1172 chain_id=B \
 loop_lib=True >> fit_loops-1170to1172-looplibrary.log

I am using OSX ElCapitan (10.11.3) and get this error:

File "/Applications/phenix-1.10.1-2155/build/../modules/phenix/phenix/command_line/fit_loops.py", line 962, in <module>
    fit_loops=fit_loops(args=sys.argv[1:])
  File "/Applications/phenix-1.10.1-2155/build/../modules/phenix/phenix/command_line/fit_loops.py", line 598, in __init__
    target_time=target_time,
  File "/Applications/phenix-1.10.1-2155/build/../modules/phenix/phenix/command_line/fit_loops.py", line 760, in run_fit
    target_time=target_time,
  File "/Applications/phenix-1.10.1-2155/modules/phenix/phenix/autosol/UserMethods.py", line 3671, in Build_fit_gaps
    starting_residue_number=starting_residue_number)
  File "/Applications/phenix-1.10.1-2155/modules/phenix/phenix/loop_lib/clustering.py", line 2063, in apply_clusters
    d=get_density_map(map_coeffs_array=map_coeffs_array)
  File "/Applications/phenix-1.10.1-2155/modules/phenix/phenix/utilities/get_density_map.py", line 54, in __init__
    assert not map_coeffs_array.anomalous_flag()
AssertionError

The last lines of the log file are:

Fitting loop with loop-library...
loop_lib length (including 3 on each end): 9
DATABASE:  /Applications/phenix-1.10.1-2155/modules/chem_data/loop_library/loops_9_2.5/loop_lib  CLUSTER_FILE:  split_clusters.pkl.gz

Thanks,
Greg



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