IMP  2.0.0
The Integrative Modeling Platform
core/rigid_bodies.py

This example shows how to set up rigid bodies, one per residue in a protein. A score state is then used to ensure that the bodies remain rigid during the optimization process.

1 ## \example core/rigid_bodies.py
2 ## This example shows how to set up rigid bodies, one per residue in a protein. A score
3 ## state is then used to ensure that the bodies remain rigid during the optimization process.
4 ##
5 
6 import IMP
7 import IMP.core
8 import IMP.atom
9 import IMP.container
10 
11 m= IMP.Model()
12 # create a new IMP.atom.Hierarchy for the pdb file
13 mp1= IMP.atom.read_pdb(IMP.core.get_example_path('example_protein.pdb'), m)
14 chains= IMP.atom.get_by_type(mp1, IMP.atom.CHAIN_TYPE)
15 rd= IMP.atom.Hierarchy(chains[0])
16 # Create a rigid body from the first chain
17 # note that rbs != chains[0] as the bounding volume for rbs needs to include all of the
18 # chain, but chains[0] might have a smaller sphere associated with it.
19 rbs=IMP.atom.create_rigid_body(chains[0])
20 print "all done"