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IMP Reference Guide  2.7.0
The Integrative Modeling Platform
container/restrain_in_sphere.py
1 ## \example container/restrain_in_sphere.py
2 # This fragment shows how to restrain a set of points stored in a
3 # SingletonContainer in a sphere of radius 'radius' centered around
4 # 'center'.
5 
6 import IMP.example
7 import sys
8 
9 IMP.setup_from_argv(sys.argv, "restrain in sphere")
10 
11 radius = 10
12 stiffness = 2
13 center = IMP.algebra.Vector3D(1, 2, 3)
14 (m, c) = IMP.example.create_model_and_particles()
15 ub = IMP.core.HarmonicUpperBound(radius, stiffness)
16 
17 # Restrain based on the distance to a single point (hence a ball)
18 ss = IMP.core.DistanceToSingletonScore(ub, center)
19 
20 r = IMP.container.SingletonsRestraint(ss, c)
21 r.evaluate(False)
IMP::container::SingletonsRestraint
Applies a SingletonScore to each Singleton in a list.
Definition: SingletonsRestraint.h:34
IMP::setup_from_argv
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
IMP::core::HarmonicUpperBound
Upper bound harmonic function (non-zero when feature > mean)
Definition: core/HarmonicUpperBound.h:20
IMP::core::GenericDistanceToSingletonScore
Apply a function to the distance to a fixed point.
Definition: DistanceToSingletonScore.h:34
IMP::example
Example module.
IMP::algebra::Vector3D
VectorD< 3 > Vector3D
Definition: VectorD.h:395