IMPMULTIFIT_BEGIN_NAMESPACE
WeightedExcludedVolumeRestraint::WeightedExcludedVolumeRestraint(
core::RigidBodies rbs, Refiner *refiner, FloatKey weight_key)
: Restraint(IMP::internal::get_model(rbs),
"Weighted Excluded Volume Restraint") {
IMP_LOG_TERSE("Load WeightedExcludedVolumeRestraint \n");
rb_refiner_ = refiner;
add_particles(rbs);
rbs_ = rbs;
initialize_model_density_map(weight_key);
}
IMPEM_BEGIN_NAMESPACE
FitRestraint::FitRestraint(
ParticlesTemp ps,
DensityMap *em_map,
FloatPair norm_factors,
FloatKey weight_key,
float scale,
bool use_rigid_bodies,
KernelType kt
): Restraint(IMP::internal::get_model(ps),
"Fit restraint"),kt_(kt)
{
use_rigid_bodies_=use_rigid_bodies;
IMP_LOG(TERSE,"Load fit restraint with the following input:"<<
"number of particles:"<<ps.size()<<" scale:"<<scale<<
"\n");
// special_treatment_of_particles_outside_of_density_=
// special_treatment_of_particles_outside_of_density;
target_dens_map_ = em_map;
weight_key_=weight_key;
norm_factors_=norm_factors;
IMP_IF_CHECK(USAGE) {
for (unsigned int i=0; i< ps.size(); ++i) {
IMP_USAGE_CHECK(core::XYZR::particle_is_instance(ps[i]),
"Particle " << ps[i]->get_name()
<< " is not XYZR"
<< std::endl);
IMP_USAGE_CHECK(ps[i]->has_attribute(weight_key),
"Particle " << ps[i]->get_name()
<< " is missing the mass "<< weight_key
<< std::endl);
}
}
scalefac_ = scale;
store_particles(ps);
IMP_LOG(TERSE,"after adding "<< all_ps_.size()<<" particles"<<std::endl);
model_dens_map_ = new SampledDensityMap(*em_map->get_header(),kt_);
model_dens_map_->set_particles(get_as<ParticlesTemp>(all_ps_),weight_key);
kernel_params_=model_dens_map_->get_kernel_params();
dist_mask_=new DistanceMask(model_dens_map_->get_header());
IMP_LOG(TERSE,"going to initialize_model_density_map"<<std::endl);
initialize_model_density_map(weight_key);
IMP_LOG(TERSE,"going to initialize derivatives"<<std::endl);
// initialize the derivatives
dv_.insert(dv_.end(),all_ps_.size(),algebra::Vector3D(0.,0.,0.));
// normalize the target density data
//target_dens_map->std_normalize();
IMP_LOG(TERSE, "Finish initialization" << std::endl);
}
