RadiusOfGyrationRestraint::RadiusOfGyrationRestraint(kernel::Particles ps,
int num_residues,
Float scale):
kernel::Restraint(IMP::internal::get_model(ps),
"RadiusOfGyrationRestraint"){
if (ps.size()==0) return;
add_particles(ps);
mdl_=ps[0]->get_model();
predicted_rog_ = get_approximated_radius_of_gyration(num_residues);
scale_=scale;
hub_=new core::HarmonicUpperBound(predicted_rog_*scale_,1);
}
SimpleDistance create_simple_distance(const kernel::Particles &ps)
{
IMP_USAGE_CHECK(ps.size() == 2, "Two particles should be given");
/****** Set the restraint ******/
IMP_NEW(core::HarmonicUpperBound, h, (0, 1));
IMP_NEW(core::DistanceRestraint, dr, (h, ps[0], ps[1]));
/****** Add restraint to the model ******/
//Model *mdl = (*ps)[0]->get_model();
//mdl->add_restraint(dr);
/****** Return a SimpleDistance object ******/
return SimpleDistance(dr, h);
}
SimpleDiameter create_simple_diameter(const kernel::Particles &ps, Float diameter)
{
IMP_USAGE_CHECK(ps.size() >= 2, "At least two particles should be given");
/****** Set the restraint ******/
IMP_NEW(core::HarmonicUpperBound, h, (0, 1));
IMP_NEW(container::ListSingletonContainer, lsc, (get_as<kernel::ParticlesTemp>(ps)));
IMP_NEW(core::DiameterRestraint, dr, (h, lsc, diameter));
/****** Add restraint to the model ******/
//Model *mdl = (*ps)[0]->get_model();
//mdl->add_restraint(dr);
/****** Return a SimpleDiameter object ******/
return SimpleDiameter(dr, h);
}
