?Hi Greg,
I'm sorry for this crash of fit_loops!
It looks like somehow a map_coeffs array that has anomalous information was given to fit loops. That seems like a bug, so if you can send me the input files and full log I will try to fix it.
In the meantime, if you run with a file that has only non-anomalous data in it perhaps that will get around the problem.
All the best,
Tom T
________________________________
From: [email protected] on behalf of Greg Bowman
Sent: Thursday, April 21, 2016 10:28 AM
To: [email protected]
Subject: [phenixbb] fit_loops using loop_lib
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
