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Description
python ./evodock.py configs/symmetric/local_recapitulation.ini
EvoDOCK
===========================================
INFO:evodock:==============================
INFO:evodock: Input information
INFO:evodock: Input position: 20.27, 0.00, 14.13, 0.00, 0.00, 0.00 (is symmetrical)
INFO:evodock: Input pose score 38.89
INFO:evodock:==============================
INFO:evodock.de: Init population
Traceback (most recent call last):
File "/home/chenshao/evodock-main/./evodock.py", line 169, in
main()
File "/home/chenshao/evodock-main/./evodock.py", line 154, in main
alg.init_population()
File "/home/chenshao/evodock-main/src/differential_evolution.py", line 57, in init_population
self.population = InitializePopulation(self.config, self.logger, self.popul_calculator, self.scfxn).init_population()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/src/initialize_population.py", line 145, in init_population
popul = self.popul_calculator.run(popul, init_population=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/src/population.py", line 112, in run
scored_ind = self.local_search.process_individual(ind)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/src/local_search.py", line 25, in process_individual
data = self.local_search_strategy.apply(ind, local_search)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/src/local_search_strategy.py", line 206, in apply
return self.apply_bound_docking(ind, local_search)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/src/local_search_strategy.py", line 159, in apply_bound_docking
self.slide_into_contact.apply(pose)
File "/home/chenshao/evodock-main/cubicsym/actors/cubicsymmetryslider.py", line 286, in apply
self.hf_hit, self.hf_slide_moves = self.slide_trial(pose_HF, -1, self.max_slide_attemps, self.trans_mag)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/cubicsym/actors/cubicsymmetryslider.py", line 202, in slide_trial
self.ccsc.set_ccs_and_cmc(pose)
File "/home/chenshao/anaconda3/lib/python3.11/site-packages/cloudcontactscore/cloudcontactscorecontainer.py", line 148, in set_ccs_and_cmc
self.set_ccs_and_cmc_low_memory(pose, full_id)
File "/home/chenshao/anaconda3/lib/python3.11/site-packages/cloudcontactscore/cloudcontactscorecontainer.py", line 120, in set_ccs_and_cmc_low_memory
self.ccs = self.construct_ccs(pose)
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/anaconda3/lib/python3.11/site-packages/cloudcontactscore/cloudcontactscorecontainer.py", line 89, in construct_ccs
ccs = CloudContactScore(pose=pose, symmetrysetup=cubicsetup,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/anaconda3/lib/python3.11/site-packages/cloudcontactscore/cloudcontactscore.py", line 130, in init
self.symmetry_type, self.symmetry_base, self.has_extra_chains = self.set_symmetry_info(pose)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/anaconda3/lib/python3.11/site-packages/cloudcontactscore/cloudcontactscore.py", line 194, in set_symmetry_info
symmetry_type = self.symmetrysetup.get_symmetry_type()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/chenshao/evodock-main/symmetryhandler/symmetrysetup.py", line 760, in get_symmetry_type
raise ValueError("UNKOWN SYMMETRYTYPE")
ValueError: UNKOWN SYMMETRYTYPE