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IMP Reference Guide
2.6.1
The Integrative Modeling Platform
IMP Manual
Reference Guide
Modules
Classes
Examples
version 2.6.1
core/excluded_volume.py
Setup an excluded volume restraint between a bunch of particles with radius.
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## \example core/excluded_volume.py
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# Setup an excluded volume restraint between a bunch of particles with radius.
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#
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import
IMP.example
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import
sys
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IMP.setup_from_argv
(sys.argv,
"excluded volume"
)
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(m, c) = IMP.example.create_model_and_particles()
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# this container lists all pairs that are close at the time of evaluation
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nbl =
IMP.container.ClosePairContainer
(c, 0, 2)
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h =
IMP.core.HarmonicLowerBound
(0, 1)
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sd =
IMP.core.SphereDistancePairScore
(h)
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# use the lower bound on the inter-sphere distance to push the spheres apart
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nbr =
IMP.container.PairsRestraint
(sd, nbl)
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# alternatively, one could just do
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r =
IMP.core.ExcludedVolumeRestraint
(c)
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# get the current score
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sf =
IMP.core.RestraintsScoringFunction
([nbr, r])
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print(sf.evaluate(
False
))