IMP  2.4.0
The Integrative Modeling Platform
multistate.py
1 ## \example multistate.py
2 #
3 
4 from __future__ import print_function
5 import IMP.atom
6 import IMP.kernel
7 
8 m = IMP.kernel.Model()
9 
10 rt = IMP.atom.Hierarchy.setup_particle(m, m.add_particle("root"))
11 
12 
13 def create_one():
14  h = IMP.atom.read_pdb(IMP.atom.get_example_path("1d3d-protein.pdb"), m)
15  return h
16 
17 h0 = create_one()
18 rt.add_child(h0)
19 IMP.atom.State.setup_particle(h0, 0)
20 h1 = create_one()
21 rt.add_child(h1)
22 IMP.atom.State.setup_particle(h1, 1)
23 
24 
25 r8 = IMP.atom.Selection(
26  rt,
27  state_index=1,
28  residue_index=8,
29  atom_type=IMP.atom.AT_CA)
30 
31 # we get the 8th CA from state 1
32 for p in r8.get_selected_particles():
33  print(IMP.atom.get_state_index(p), p)
IMP::atom::State::setup_particle
static State setup_particle(kernel::Model *m, ParticleIndex pi, unsigned int index)
Definition: State.h:36
IMP::atom::get_example_path
std::string get_example_path(std::string file_name)
Return the path to installed example data for this module.
IMP::atom::Hierarchy::setup_particle
static Hierarchy setup_particle(kernel::Model *m, kernel::ParticleIndex pi, kernel::ParticleIndexesAdaptor children=kernel::ParticleIndexesAdaptor())
Definition: atom/Hierarchy.h:270
IMP::kernel
Base functionality and abstract base classes for representation, scoring and sampling.
IMP::atom::get_state_index
int get_state_index(Hierarchy h)
Walk up the hierarchy to find the current state.
IMP::atom
Functionality for loading, creating, manipulating and scoring atomic structures.
IMP::atom::read_pdb
void read_pdb(base::TextInput input, int model, Hierarchy h)
IMP::atom::Selection
Select hierarchy particles identified by the biological name.
Definition: Selection.h:62
IMP::kernel::Model
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:73