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2.0.1
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collision_cross_section.py
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## \example em2d/collision_cross_section.py
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## Example of how to compute the collision cross section of a molecule.
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##
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import
IMP
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import
IMP.em2d
as
em2d
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import
IMP.atom
as
atom
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"""
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Example of how to compute the collision cross section of a molecule
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"""
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IMP.base.set_log_level
(IMP.base.TERSE)
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m =
IMP.Model
()
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fn = em2d.get_example_path(
"1z5s.pdb"
)
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prot = atom.read_pdb(fn, m ,atom.ATOMPDBSelector())
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atom.add_radii(prot)
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projections = 20
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resolution = 1.0
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pixel_size = 1.5
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img_size = 80
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ccs = em2d.CollisionCrossSection(projections, resolution, pixel_size, img_size)
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ccs.set_model_particles(
IMP.atom.get_leaves
(prot))
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print
"CCS"
,ccs.get_ccs(),
"A**2"