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