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IMP Reference Guide  2.21.0
The Integrative Modeling Platform
em2d/collision_cross_section.py

Example of how to compute the collision cross section of a molecule.

1 ## \example em2d/collision_cross_section.py
2 # Example of how to compute the collision cross section of a molecule.
3 #
4 
5 
6 from __future__ import print_function
7 import IMP
8 import IMP.em2d
9 import IMP.atom
10 import sys
11 
12 IMP.setup_from_argv(sys.argv, "collision cross section")
13 
14 """
15 
16 Example of how to compute the collision cross section of a molecule
17 
18 """
19 
20 
21 IMP.set_log_level(IMP.TERSE)
22 m = IMP.Model()
23 
24 fn = IMP.em2d.get_example_path("1z5s.pdb")
27 
28 
29 projections = 20
30 resolution = 1.0
31 pixel_size = 1.5
32 img_size = 80
33 ccs = IMP.em2d.CollisionCrossSection(projections, resolution, pixel_size,
34  img_size)
35 ccs.set_model_particles(IMP.atom.get_leaves(prot))
36 print("CCS", ccs.get_ccs(), "A**2")