IMP  2.1.1
The Integrative Modeling Platform
bipartite_nonbonded_interactions.py
1 ## \example container/bipartite_nonbonded_interactions.py
2 # This example shows how set up excluded volume interactions between two
3 # sets of particles.
4 
5 import IMP
6 import IMP.core
7 import IMP.container
8 
9 # This example addes a restraint on bipartite nonbonded interactions
10 # after excluding a set of bonded interactions.
11 
12 m = IMP.kernel.Model()
13 # The set of particles
18 
19 # Set up the nonbonded list
21 
22 # Set up excluded volume
24 evr = IMP.container.PairsRestraint(ps, nbl)
25 m.add_restraint(evr)
26 
27 # Set up optimizer
29 o.set_model(m)
30 
31 o.optimize(1000)
Lower bound harmonic function (non-zero when feature < mean)
See IMP.container for more information.
Simple conjugate gradients optimizer.
A score on the distance between the surfaces of two spheres.
Return all close ordered pairs of particles taken from the two SingletonContainers.
XYZRs create_xyzr_particles(kernel::Model *m, unsigned int num, Float radius, Float box_side=10)
Create a set of particles with random coordinates.
See IMP.core for more information.
Applies a PairScore to each Pair in a list.
Class for storing model, its restraints, constraints, and particles.