20 p0 = m.add_particle(
"diffusion0")
24 print(
"D automatically set to {:.2e} A^2/fs for radius {:.1f} A"
25 .format(d0.get_diffusion_coefficient(), xyzr0.get_radius()))
28 d0.set_diffusion_coefficient(d0.get_diffusion_coefficient()/2.0)
29 print(
"D reset to {:.2e} A^2/fs".format(d0.get_diffusion_coefficient()))
32 p1 = m.add_particle(
"diffusion1")
34 print(
"D explicitly set to {:.2e} A^2/fs for coordinates {} A"
35 .format(d1.get_diffusion_coefficient(), d1.get_coordinates()))
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
static XYZR setup_particle(Model *m, ParticleIndex pi)
Class for storing model, its restraints, constraints, and particles.
Basic functionality that is expected to be used by a wide variety of IMP users.
General purpose algebraic and geometric methods that are expected to be used by a wide variety of IMP...
static Diffusion setup_particle(Model *m, ParticleIndex pi, Float D)
Setup the particle with the specified diffusion coefficient.
Functionality for loading, creating, manipulating and scoring atomic structures.