MonteCarloMoverResult RigidBodyMover::do_propose() {
IMP_OBJECT_LOG;
RigidBody d(get_model(), pi_);
last_transformation_ = d.get_reference_frame().get_transformation_to();
algebra::Vector3D translation;
if (max_translation_ > 0) {
translation = algebra::get_random_vector_in(
algebra::Sphere3D(d.get_coordinates(), max_translation_));
} else {
translation = algebra::get_zero_vector_d<3>();
}
algebra::Rotation3D rc;
if (max_angle_ > 0) {
algebra::Vector3D axis =
algebra::get_random_vector_on(algebra::get_unit_sphere_d<3>());
::boost::uniform_real<> rand(-max_angle_, max_angle_);
Float angle = rand(random_number_generator);
algebra::Rotation3D r = algebra::get_rotation_about_axis(axis, angle);
rc = r * d.get_reference_frame().get_transformation_to().get_rotation();
} else {
rc = algebra::get_identity_rotation_3d();
}
algebra::Transformation3D t(rc, translation);
IMP_LOG_VERBOSE("proposed move " << t << std::endl);
IMP_USAGE_CHECK(
d.get_coordinates_are_optimized(),
"Rigid body passed to RigidBodyMover"
<< " must be set to be optimized. particle: " << d->get_name());
d.set_reference_frame(algebra::ReferenceFrame3D(t));
return MonteCarloMoverResult(ParticleIndexes(1, pi_), 1.0);
}
MonteCarloMoverResult MonteCarlo::do_move() {
ParticleIndexes ret;
double prob = 1.0;
for (MoverIterator it = movers_begin(); it != movers_end(); ++it) {
IMP_LOG_VERBOSE("Moving using " << (*it)->get_name() << std::endl);
IMP_CHECK_OBJECT(*it);
{
// IMP_LOG_CONTEXT("Mover " << (*it)->get_name());
MonteCarloMoverResult cur = (*it)->propose();
ret += cur.get_moved_particles();
prob *= cur.get_proposal_ratio();
}
IMP_LOG_VERBOSE("end\n");
}
return MonteCarloMoverResult(ret, prob);
}
MonteCarloMoverResult RigidBodyMover::do_propose() {
IMP_OBJECT_LOG;
RigidBody d(get_model(), pi_);
last_transformation_= d.get_reference_frame().get_transformation_to();
algebra::Vector3D translation
= algebra::get_random_vector_in(algebra::Sphere3D(d.get_coordinates(),
max_translation_));
algebra::Vector3D axis =
algebra::get_random_vector_on(algebra::get_unit_sphere_d<3>());
::boost::uniform_real<> rand(-max_angle_,max_angle_);
Float angle =rand(random_number_generator);
algebra::Rotation3D r
= algebra::get_rotation_about_axis(axis, angle);
algebra::Rotation3D rc
= r*d.get_reference_frame().get_transformation_to().get_rotation();
algebra::Transformation3D t(rc, translation);
IMP_LOG_VERBOSE("proposed move " << t << std::endl);
d.set_reference_frame(algebra::ReferenceFrame3D(t));
return MonteCarloMoverResult(ParticleIndexes(1, pi_), 1.0);
}
MonteCarloMoverResult NormalMover::do_propose() {
IMP_OBJECT_LOG;
boost::normal_distribution<double> mrng(0, stddev_);
boost::variate_generator<RandomNumberGenerator &,
boost::normal_distribution<double> >
sampler(random_number_generator, mrng);
for (unsigned int i = 0; i < pis_.size(); ++i) {
for (unsigned int j = 0; j < keys_.size(); ++j) {
originals_[i][j] = get_model()->get_attribute(keys_[j], pis_[i]);
}
for (unsigned int j = 0; j < keys_.size(); ++j) {
IMP_USAGE_CHECK(
get_model()->get_is_optimized(keys_[j], pis_[i]),
"NormalMover can't move non-optimized attribute. "
<< "particle: " << get_model()->get_particle_name(pis_[i])
<< "attribute: " << keys_[j]);
get_model()->set_attribute(keys_[j], pis_[i],
originals_[i][j] + sampler());
}
}
return MonteCarloMoverResult(pis_, 1.0);
}