example/range_restriction.py

This example shows how to use the example singleton modifier to constrain the coordinates of a set of particles to remain within a box.

## \example example/range_restriction.py
# This example shows how to use the example singleton modifier to constrain the
# coordinates of a set of particles to remain within a box.

import IMP.example
import IMP.core
import IMP.container
import sys

# you can use this argument to shorten the test, if necessary
IMP.add_bool_flag("test", "Run a minimal test on the script")

# parse standard IMP flags
IMP.setup_from_argv(sys.argv, "A trivial example of an example.")


bb = IMP.algebra.BoundingBox3D(IMP.algebra.Vector3D(0, 0, 0),
                               IMP.algebra.Vector3D(10, 10, 10))

m = IMP.Model()
ps = IMP.core.create_xyzr_particles(m, 20, 1)
sc = IMP.container.ListSingletonContainer(m, ps)

# apply the range restriction modifier to each each particle in sc
ss = IMP.container.SingletonsConstraint(
    IMP.example.ExampleSingletonModifier(bb), None, sc)
m.add_score_state(ss)

# now optimize and things
# ...