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IMP Reference Guide  2.21.0
The Integrative Modeling Platform
core/excluded_volume.py

Setup an excluded volume restraint between a bunch of particles with radius.

1 ## \example core/excluded_volume.py
2 # Setup an excluded volume restraint between a bunch of particles with radius.
3 #
4 
5 import IMP.container
6 import sys
7 
8 IMP.setup_from_argv(sys.argv, "excluded volume")
9 
10 # Make 100 particles randomly distributed in a cubic box
11 m = IMP.Model()
14  IMP.algebra.Vector3D(10,10,10))
15 for i in range(100):
16  p = m.add_particle("p")
17  lsc.add(p)
20 
21 # this container lists all pairs that are close at the time of evaluation
22 nbl = IMP.container.ClosePairContainer(lsc, 0, 2)
25 # use the lower bound on the inter-sphere distance to push the spheres apart
26 nbr = IMP.container.PairsRestraint(sd, nbl)
27 
28 # alternatively, one could just do
30 
31 # get the current score
33 print(sf.evaluate(False))