 IMP Reference Guide  develop.879b8d2544,2020/09/30 The Integrative Modeling Platform
core/restrain_diameter.py

An example restraining the diameter of a set of points. That is, the restraint penalizes conformations where there are two points more than a certain distance from one another.

1 ## \example core/restrain_diameter.py
2 # An example restraining the diameter of a set of points. That is, the
3 # restraint penalizes conformations where there are two points more than a
4 # certain distance from one another.
5
6 import IMP
7 import IMP.core
8 import IMP.container
9 import sys
10
11 IMP.setup_from_argv(sys.argv, "restrain diameter")
12
13 # This example restraint the diameter of a set of particles to be smaller
14 # than 10
15
16 diameter = 10
17 m = IMP.Model()
19  m, IMP.core.create_xyzr_particles(m, 50, 1.0))
21 r = IMP.core.DiameterRestraint(h, lc, diameter)
23
24 # Set up optimizer
26 o.set_scoring_function(sf)
27
28 max = 0
29 for p0 in lc.get_particles():
30  for p1 in lc.get_particles():
32  IMP.core.XYZ(p1))
33  if d > max:
34  max = d
35 print("The maximum distance is " + str(max))
36
37 IMP.set_log_level(IMP.SILENT)
38 o.optimize(100)
39
40 max = 0
41 for p0 in lc.get_particles():
42  for p1 in lc.get_particles():
44  IMP.core.XYZ(p1))
45  if d > max:
46  max = d
47 print("Afterwards, the maximum distance is " + str(max))