/** * \file BallMover.cpp \brief A modifier which perturbs a discrete variable. * * Copyright 2007-2010 IMP Inventors. All rights reserved. * */ #include #include #include #include #include IMPCORE_BEGIN_NAMESPACE IncrementalBallMover::IncrementalBallMover(SingletonContainer *sc, unsigned int n, Float radius): sc_(sc), n_(n), radius_(radius), moved_(n_) { } void IncrementalBallMover::propose_move(Float size) { // damnit, why didn't these functions make it into the standard /*std::random_sample(sc_->particles_begin(), sc_->particles_end(), moved_.begin(), moved_.end());*/ IMP_CHECK_OBJECT(sc_); IMP_CHECK_OBJECT(this); IMP_OBJECT_LOG; ParticlesTemp pts(sc_->get_particles()); std::random_shuffle(pts.begin(), pts.end()); for (unsigned int i=0; i< std::min(n_, static_cast(pts.size())); ++i) { moved_[i]= pts[i]; XYZ d(moved_[i]); IMP_USAGE_CHECK(d.get_coordinates_are_optimized(), "Particles passed to IncrementalBallMover must have " << "optimized cartesian coordinates. " << moved_[i]->get_name() << " does not."); d.set_coordinates(algebra::get_random_vector_in<3> (algebra::Sphere3D(d.get_coordinates(), radius_))); IMP_LOG(VERBOSE, "Proposing move of particle " << d->get_name() << " to " << d.get_coordinates() << std::endl); } } void IncrementalBallMover::accept_move() { } void IncrementalBallMover::reject_move() { for (unsigned int i=0; i< n_; ++i) { XYZ od(moved_[i]->get_prechange_particle()); XYZ cd(moved_[i]); cd.set_coordinates(od.get_coordinates()); } } void IncrementalBallMover::do_show(std::ostream &out) const { out << "on " << *sc_ << std::endl; } IMPCORE_END_NAMESPACE