9 #ifndef IMPEM_FIT_RESTRAINT_H
10 #define IMPEM_FIT_RESTRAINT_H
12 #include <IMP/em/em_config.h>
24 #include <boost/unordered_map.hpp>
63 FloatKey weight_key = atom::Mass::get_mass_key(),
64 float scale = 1,
bool use_rigid_bodies =
true,
65 KernelType kt = GAUSSIAN);
68 void set_scale_factor(
float scale) { scalefac_ = scale; }
69 float get_scale_factor()
const {
return scalefac_; }
82 void resample()
const;
84 void initialize_model_density_map(
FloatKey weight_key);
100 bool use_rigid_bodies_;
103 boost::unordered_map<core::RigidBody, Particles> member_map_;
A decorator for particles with mass.
Perform coarse fitting between two density objects.
Calculates and stores Gaussian kernel parameters.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Storage of a model, its restraints, constraints and particles.
virtual double unprotected_evaluate(DerivativeAccumulator *da) const
Return the unweighted score for the restraint.
std::pair< double, double > FloatPair
A generic pair of floats.
SampledDensityMap * get_model_dens_map() const
Return the predicted density map of the model.
#define IMP_LIST(protection, Ucname, lcname, Data, PluralData)
A macro to provide a uniform interface for storing lists of objects.
Class for handling density maps.
Decorator for helping deal with a hierarchy of molecules.
Class for handling density maps.
Class for sampling a density map from particles.
Refine a particle into a list of particles.
A smart pointer to a ref-counted Object that is a class member.
Calculate score based on fit to EM map.
Class to handle individual particles of a Model object.
Abstract base class for all restraints.
Decorator for a sphere-like particle.
virtual ModelObjectsTemp do_get_inputs() const =0
Class for adding derivatives from restraints to the model.
A restraint is a term in an IMP ScoringFunction.