This illustrates a basic main loop for optimization and searching for the best scoring conformation.
6 from __future__
import print_function
19 p = m.add_particle(
"p")
23 d.set_coordinates_are_optimized(
True)
29 m.set_log_level(IMP.WARNING)
32 pis = lsc.get_contents()
35 s.set_scoring_function(sf)
36 s.set_number_of_attempts(10)
38 s.set_log_level(IMP.TERSE)
39 s.set_number_of_monte_carlo_steps(10)
41 configs = s.create_sample()
42 for i
in range(0, configs.get_number_of_configurations()):
43 configs.load_configuration(i)
55 for i
in range(0, clustering.get_number_of_clusters()):
57 configs.load_configuration(clustering.get_cluster_representative(i))