IMP  2.1.1
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 radius = 10
8 stiffness = 2
9 center = IMP.algebra.Vector3D(1, 2, 3)
10 (m, c) = IMP.example.create_model_and_particles()
11 ub = IMP.core.HarmonicUpperBound(radius, stiffness)
12 
13 # Restrain based on the distance to a single point (hence a ball
14 ss = IMP.core.DistanceToSingletonScore(ub, center)
15 
17 m.add_restraint(r)
18 m.evaluate(False)