25 print 'min_q = ' + str(exp_profile.get_min_q())
26 print 'max_q = ' + str(exp_profile.get_max_q())
27 print 'delta_q = ' + str(exp_profile.get_delta_q())
34 for i
in range(0, len(particles)):
35 radius = ft.get_radius(particles[i])
39 surface_area = s.get_solvent_accessibility(
IMP.core.XYZRs(particles))
44 model_profile.calculate_profile_partial(particles, surface_area)
48 saxs_score = IMP.saxs.ProfileFitterChi(exp_profile)
49 chi = saxs_score.compute_score(model_profile)
50 print 'Chi without parameter fitting = ' + str(chi)
52 chi = (saxs_score.fit_profile(model_profile)).get_chi()
53 print 'Chi after adjustment of excluded volume and water layer parameters = ' + str(chi)
54 saxs_score.fit_profile(model_profile, 0.95, 1.05, -2.0, 4.0,
False,
Select non water and non hydrogen atoms.
FormFactorTable * get_default_form_factor_table()
static XYZR setup_particle(kernel::Model *m, ParticleIndex pi)
Hierarchies get_by_type(Hierarchy mhd, GetByType t)
std::string get_example_path(std::string file_name)
Return the path to installed example data for this module.
Basic functionality that is expected to be used by a wide variety of IMP users.
Functionality for loading, creating, manipulating and scoring atomic structures.
void read_pdb(base::TextInput input, int model, Hierarchy h)
Support for small angle X-ray scattering (SAXS) data.
Class for storing model, its restraints, constraints, and particles.