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IMP Reference Guide  develop.cb6747d2d1,2024/03/28
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 a better 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 a
5 # better idea of what is going on.
6 
7 from __future__ import print_function
8 import IMP.domino
9 import IMP.algebra
10 import IMP.container
11 import IMP
12 import RMF
13 import sys
14 
15 IMP.setup_from_argv(sys.argv, "interactive with containers")
16 
17 m = IMP.Model()
18 
19 # create some particles
21  for x in range(0, 3)])
22 
25  m, [(ps[i[0]], ps[i[1]]) for i in [(0, 1), (1, 2)]])
26 print([(m.get_particle_name(p[0]), m.get_particle_name(p[1]))
27  for p in lpc.get_contents()])
29 r.set_maximum_score(.1)
30 
31 space = IMP.domino.XYZStates(
32  [IMP.algebra.Vector3D(i, 0, 0) for i in range(0, 6)])
33 
35 for p in ps:
36  pst.set_particle_states(m.get_particle(p), space)
37 
38 m.set_log_level(IMP.SILENT)
39 
40 # make sure to break up the
41 mt = IMP.domino.get_merge_tree([r], pst)
42 try:
44 except:
45  print("Unable to display graph using 'dot'")
47 rc.add_restraints([r])
50 leaf_table = IMP.domino.BranchAndBoundAssignmentsTable(pst, filters)
51 
52 # create a database to store the results
53 name = IMP.create_temporary_file_name("assignments", ".hdf5")
54 root = RMF.HDF5.create_file(name)
55 
56 # recurse down the tree getting the assignments and printing them
57 
58 
59 def get_assignments(vertex):
60  on = mt.get_out_neighbors(vertex)
61  ss = mt.get_vertex_name(vertex)
62  print("computing assignments for", ss)
63  ssn = str(ss)
64  dataset = root.add_child_index_data_set_2d(ssn)
65  dataset.set_size([0, len(ss)])
67  dataset, ss, pst.get_particles(), ssn)
68  if len(on) == 0:
69  # we have a leaf
70  IMP.domino.load_leaf_assignments(ss, leaf_table, mine)
71  else:
72  # recurse on the two children
73  (ss0, a0) = get_assignments(on[0])
74  (ss1, a1) = get_assignments(on[1])
75  IMP.domino.load_merged_assignments(ss0, a0, ss1, a1, filters, mine)
76  print(ss, mine.get_number_of_assignments())
77  # make sure that the cache is flushed
78  del mine
79  return (
81  dataset, ss, pst.get_particles(), ssn))
82  )
83 
84 
85 # the root is the last vertex
86 all = get_assignments(mt.get_vertices()[-1])
87 all[1].set_was_used(True)
88 
89 print('try: h5dump', name)