float get_actual_radius_of_gyration(kernel::ParticlesTemp ps) {
algebra::Vector3D cm(0,0,0);
for (unsigned int i=0; i< ps.size(); ++i) {
cm+= core::XYZ(ps[i]).get_coordinates();
}
cm/=ps.size();
double ret=0;
for (unsigned int i=0; i < ps.size(); ++i) {
double d= get_distance(core::XYZ(ps[i]).get_coordinates(),cm);
ret+= d;
}
return ret/ps.size();
}
IMPCORE_BEGIN_NAMESPACE
FixedRefiner::FixedRefiner(const kernel::ParticlesTemp &ps)
: Refiner("FixedRefiner%d"), ps_(ps) {
IMP_LOG_VERBOSE("Created fixed particle refiner with "
<< ps.size() << " particles" << std::endl);
}
void CollisionCrossSection::set_model_particles(
const kernel::ParticlesTemp &ps) {
IMP_LOG_TERSE("CollisionCrossSection: kernel::Model particles set"
<< std::endl);
for (unsigned int i = 0; i < ps.size(); ++i) {
IMP_USAGE_CHECK(
(core::XYZR::get_is_setup(ps[i]) && atom::Mass::get_is_setup(ps[i])),
"Particle " << i << " does not have the required attributes"
<< std::endl);
}
masks_manager_->create_masks(ps);
// Compute projections
collision_cross_section_ = 0.0;
for (unsigned int i = 0; i < n_projections_; ++i) {
ProjectingOptions options(pixel_size_, resolution_);
do_project_particles(ps, average_projection_, regs_[i].get_rotation(),
pixel_size_ * regs_[i].get_shift_3d(), options,
masks_manager_);
collision_cross_section_ += get_projected_area(average_projection_);
}
collision_cross_section_ /= static_cast<double>(n_projections_);
particles_set_ = true;
}
/** Take a set of core::XYZR particles and relax them relative to a set of
restraints. Excluded volume is handle separately, so don't include it
in the passed list of restraints. */
void optimize_balls(const kernel::ParticlesTemp &ps, const kernel::RestraintsTemp &rs,
const PairPredicates &excluded,
const OptimizerStates &opt_states, base::LogLevel ll) {
// make sure that errors and log messages are marked as coming from this
// function
IMP_FUNCTION_LOG;
base::SetLogState sls(ll);
IMP_ALWAYS_CHECK(!ps.empty(), "No kernel::Particles passed.", ValueException);
kernel::Model *m = ps[0]->get_model();
//double scale = core::XYZR(ps[0]).get_radius();
IMP_NEW(core::SoftSpherePairScore, ssps, (10));
IMP_NEW(core::ConjugateGradients, cg, (m));
cg->set_optimizer_states(opt_states);
{
// set up restraints for cg
IMP_NEW(container::ListSingletonContainer, lsc, (ps));
IMP_NEW(container::ClosePairContainer, cpc,
(lsc, 0, core::XYZR(ps[0]).get_radius()));
cpc->add_pair_filters(excluded);
base::Pointer<kernel::Restraint> r
= container::create_restraint(ssps.get(), cpc.get());
cg->set_scoring_function(rs + kernel::RestraintsTemp(1, r.get()));
cg->set_optimizer_states(opt_states);
}
IMP_NEW(core::MonteCarlo, mc, (m));
mc->set_optimizer_states(opt_states);
IMP_NEW(core::IncrementalScoringFunction, isf, (ps, rs));
{
// set up MC
mc->add_mover(create_serial_mover(ps));
// we are special casing the nbl term for montecarlo, but using all for CG
mc->set_incremental_scoring_function(isf);
// use special incremental support for the non-bonded part
isf->add_close_pair_score(ssps, 0, ps, excluded);
// make pointer vector
}
IMP_LOG_PROGRESS("Performing initial optimization" << std::endl);
{
boost::ptr_vector<ScopedSetFloatAttribute> attrs;
for (unsigned int j = 0; j < attrs.size(); ++j) {
attrs.push_back(
new ScopedSetFloatAttribute(ps[j], core::XYZR::get_radius_key(), 0));
}
cg->optimize(1000);
}
// shrink each of the particles, relax the configuration, repeat
for (int i = 0; i < 11; ++i) {
boost::ptr_vector<ScopedSetFloatAttribute> attrs;
double factor = .1 * i;
IMP_LOG_PROGRESS("Optimizing with radii at " << factor << " of full"
<< std::endl);
for (unsigned int j = 0; j < ps.size(); ++j) {
attrs.push_back(
new ScopedSetFloatAttribute(ps[j], core::XYZR::get_radius_key(),
core::XYZR(ps[j]).get_radius() * factor));
}
// changed all radii
isf->set_moved_particles(isf->get_movable_indexes());
for (int j = 0; j < 5; ++j) {
mc->set_kt(100.0 / (3 * j + 1));
mc->optimize(ps.size() * (j + 1) * 100);
double e = cg->optimize(10);
IMP_LOG_PROGRESS("Energy is " << e << std::endl);
if (e < .000001) break;
}
}
}