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IMP Reference Guide  develop.4390929e3e,2024/11/12
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 import IMP
7 import IMP.em2d
8 import IMP.atom
9 import sys
10 
11 IMP.setup_from_argv(sys.argv, "collision cross section")
12 
13 """
14 
15 Example of how to compute the collision cross section of a molecule
16 
17 """
18 
19 
20 IMP.set_log_level(IMP.TERSE)
21 m = IMP.Model()
22 
23 fn = IMP.em2d.get_example_path("1z5s.pdb")
26 
27 
28 projections = 20
29 resolution = 1.0
30 pixel_size = 1.5
31 img_size = 80
32 ccs = IMP.em2d.CollisionCrossSection(projections, resolution, pixel_size,
33  img_size)
34 ccs.set_model_particles(IMP.atom.get_leaves(prot))
35 print("CCS", ccs.get_ccs(), "A**2")