IMP  2.4.0
The Integrative Modeling Platform
domino/interactive_with_containers.py

Run domino storing the intermediate and final results in an hdf5 database. This has the advantage that if you interrupt the run at any point, you have a list of everything computed so far and so can get some more idea of what is going on.

1 ## \example domino/interactive_with_containers.py
2 # Run domino storing the intermediate and final results in an hdf5
3 # database. This has the advantage that if you interrupt the run at any
4 # point, you have a list of everything computed so far and so can get some
5 # more idea of what is going on.
6 
7 import IMP.domino
8 import IMP.algebra
9 import IMP.container
10 import IMP
11 import RMF
12 
13 m = IMP.kernel.Model()
14 
15 # create some particles
16 ps = [IMP.core.XYZ.setup_particle(IMP.kernel.Particle(m)) for x in range(0, 3)]
17 
20  [(ps[i[0]], ps[i[1]]) for i in [(0, 1), (1, 2)]])
21 print([(p[0].get_name(), p[1].get_name()) for p in lpc.get_particle_pairs()])
23 r.set_maximum_score(.1)
24 
25 space = IMP.domino.XYZStates(
26  [IMP.algebra.Vector3D(i, 0, 0) for i in range(0, 6)])
27 
29 for p in ps:
30  pst.set_particle_states(p, space)
31 
32 m.set_log_level(IMP.base.SILENT)
33 
34 # make sure to break up the
35 mt = IMP.domino.get_merge_tree([r], pst)
36 try:
37  IMP.show_graphviz(mt)
38 except:
39  print("Unable to display graph using 'dot'")
41 rc.add_restraints([r])
44 leaf_table = IMP.domino.BranchAndBoundAssignmentsTable(pst, filters)
45 
46 # create a database to store the results
47 name = IMP.create_temporary_file_name("assignments", ".hdf5")
48 root = RMF.HDF5.create_file(name)
49 
50 # recurse down the tree getting the assignments and printing them
51 
52 
53 def get_assignments(vertex):
54  on = mt.get_out_neighbors(vertex)
55  ss = mt.get_vertex_name(vertex)
56  print("computing assignments for", ss)
57  ssn = str(ss)
58  dataset = root.add_child_index_data_set_2d(ssn)
59  dataset.set_size([0, len(ss)])
61  dataset, ss, pst.get_particles(), ssn)
62  if len(on) == 0:
63  # we have a leaf
64  IMP.domino.load_leaf_assignments(ss, leaf_table, mine)
65  else:
66  # recurse on the two children
67  (ss0, a0) = get_assignments(on[0])
68  (ss1, a1) = get_assignments(on[1])
69  IMP.domino.load_merged_assignments(ss0, a0, ss1, a1, filters, mine)
70  print(ss, mine.get_number_of_assignments())
71  # make sure that the cache is flushed
72  del mine
73  return (
75  dataset, ss, pst.get_particles(), ssn))
76  )
77 
78 # the root is the last vetex
79 all = get_assignments(mt.get_vertices()[-1])
80 all[1].set_was_used(True)
81 
82 print('try: h5dump', name)