Use the IMP::misc::DecayPairContainerOptimizerState to gradually break the bonds in a bd simulation.
18 sys.argv,
"Use the IMP::misc::DecayPairContainerOptimizerState to gradually break the bonds in a bd simulation")
38 for i
in range(0, np):
43 d.set_coordinates_are_optimized(
True)
51 for i
in range(0, nb):
52 pp = random.sample(ps, 2)
53 if pp
not in bds
and [pp[1], pp[0]]
not in bds:
58 dos.set_period(period)
59 dos.set_log_level(IMP.base.SILENT)
68 dos.get_output_container(),
75 bd.set_maximum_time_step(1000)
76 bd.set_scoring_function(rs + [ev])
77 bd.add_optimizer_state(dos)
81 rmf = RMF.create_rmf_file(fn)
82 print "setting up file"
88 os.set_period(max(steps / 100, 1))
89 bd.add_optimizer_state(os)