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IMP Reference Guide  2.13.0
The Integrative Modeling Platform
container/restrain_in_sphere.py

This fragment shows how to restrain a set of points stored in a SingletonContainer in a sphere of radius 'radius' centered around 'center'.

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 
21 r.evaluate(False)