Running on python 2.7.18 (default, Oct 10 2021, 22:29:32)
[GCC 11.1.0], the following error occurred:
KeyError: u'reconstruct_cache_dir'
Traceback (most recent call last):
File "/home/user/ernwin/fess/scripts/ernwin.py", line 110, in main
run(args, cg, main_dir, reference_cg)
File "/home/user/ernwin/fess/scripts/ernwin.py", line 139, in run
sampler = setup_sampler(args, sm, stat_source, sampling_energy, i, reference_cg)
File "/home/user/ernwin/fess/scripts/ernwin.py", line 215, in setup_sampler
monitor = fbm.from_args(args, original_cg, sampling_energy, stat_source, out_dir, show_min_rmsd)
File "/home/user/ernwin/fess/builder/monitor.py", line 1091, in from_args
output_directory=out_dir, options=options, args=args)
File "/home/user/ernwin/fess/builder/monitor.py", line 884, in __init__
self.options["reconstruct_cache_dir"])
KeyError: u'reconstruct_cache_dir'
The solution consists of adjusting the relevant key in the options dictionary in monitor.py.
The reconstructor is constructed using the key reconstruct_cache_dir which did not exist (cf. this line).
This fixes a
KeyError
exception caued by a typo:Steps to reproduce
ernwin
to reconstruct all-atom structuresFix
The solution consists of adjusting the relevant key in the
options
dictionary inmonitor.py
. The reconstructor is constructed using the keyreconstruct_cache_dir
which did not exist (cf. this line).