Detailed Description

Ensure the radius of gyration of particles fits the predicted one.

Note: a harmonic upper bound is applied between the predicted radius and the actual radius

Definition at line 27 of file multifit/RadiusOfGyrationRestraint.h.

Public Member Functions
	RadiusOfGyrationRestraint (Particles ps, int num_residues, Float scale=1.)
	Constructor. More...

unsigned int	add_particle (Particle *obj)

void	add_particles (const Particles &objs)

void	clear_particles ()

virtual IMP::ModelObjectsTemp	do_get_inputs () const override

void	erase_particle (unsigned int i)

bool	get_has_particles ()

unsigned int	get_number_of_particles () const

Particle *	get_particle (unsigned int i) const

Particles	get_particles () const

Float	get_radius_of_gyration ()
	Get the predicted radius of gyration used in the restraint. More...

virtual std::string	get_type_name () const override

virtual ::IMP::VersionInfo	get_version_info () const override
	Get information about the module and version of the object. More...

void	remove_particle (Particle *d)

void	remove_particles (const Particles &d)

void	reserve_particles (unsigned int sz)

void	set_particles (const Particles &ps)

void	set_particles_order (const Particles &objs)

void	set_radius_of_gyration (Float r)
	Set the predicted radius of gyration used in the restraint. More...

virtual double	unprotected_evaluate (IMP::DerivativeAccumulator *accum) const override
	Return the unweighted score for the restraint. More...

Public Member Functions inherited from IMP::Restraint
	Restraint (Model *m, std::string name)
	Create a restraint and register it with the model. More...

	Restraint ()
	Default constructor. More...

Restraint *	create_current_decomposition () const
	Decompose this restraint into constituent terms for the current conf. More...

Restraint *	create_decomposition () const
	Decompose this restraint into constituent terms. More...

virtual ScoringFunction *	create_scoring_function (double weight=1.0, double max=NO_MAX) const
	Create a scoring function with only this restraint. More...

virtual RestraintInfo *	get_dynamic_info () const

bool	get_is_aggregate () const
	Return whether this restraint wraps a number of other restraints. More...

double	get_last_last_score () const
	Get the unweighted score from the last-but-one time it was evaluated. More...

virtual double	get_last_score () const

double	get_score () const

virtual RestraintInfo *	get_static_info () const

bool	get_was_good () const

double	evaluate (bool calc_derivs) const

double	evaluate_moved (bool calc_derivs, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const

double	evaluate_moved_if_below (bool calc_derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const

double	evaluate_moved_if_good (bool calc_derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const

double	evaluate_if_good (bool calc_derivatives) const

double	evaluate_if_below (bool calc_derivatives, double max) const

virtual double	unprotected_evaluate_moved (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const
	Return the unweighted score, taking moving particles into account. More...

virtual double	unprotected_evaluate_if_good (DerivativeAccumulator *da, double max) const

virtual double	unprotected_evaluate_if_below (DerivativeAccumulator *da, double max) const
	The function calling this will treat any score >= max as bad. More...

virtual double	unprotected_evaluate_moved_if_below (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const

virtual double	unprotected_evaluate_moved_if_good (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const

void	set_weight (Float weight)

Float	get_weight () const

double	get_maximum_score () const

void	set_maximum_score (double s)

Public Member Functions inherited from IMP::ModelObject
	ModelObject (Model *m, std::string name)

bool	get_has_dependencies () const
	Return whether this object has dependencies computed. More...

bool	get_has_required_score_states () const
	Return whether score states are computed. More...

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const
	Get the interacting sets induced by this ModelObject. More...

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

const ScoreStatesTemp &	get_required_score_states () const
	Get the score states that are ancestors of this in the dependency graph. More...

void	set_has_dependencies (bool tf)
	Either invalidate the dependencies or ensure they are correct. More...

void	set_has_required_score_states (bool tf)
	Compute the required score states. More...

Public Member Functions inherited from IMP::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Public Attributes
list	particles
	A Python list of Particles More...

Protected Attributes
Pointer< core::HarmonicUpperBound >	hub_

Model *	mdl_

Float	predicted_rog_

Float	scale_

Protected Attributes inherited from IMP::Restraint
bool	is_aggregate_

Additional Inherited Members
Protected Member Functions inherited from IMP::Restraint
virtual void	do_add_score_and_derivatives (ScoreAccumulator sa) const

virtual void	do_add_score_and_derivatives_moved (ScoreAccumulator sa, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const

virtual Restraints	do_create_current_decomposition () const

virtual Restraints	do_create_decomposition () const

ModelObjectsTemp	do_get_outputs () const override

Protected Member Functions inherited from IMP::ModelObject
virtual ModelObjectsTemps	do_get_interactions () const

virtual void	handle_set_has_required_score_states (bool)

Protected Member Functions inherited from IMP::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Constructor & Destructor Documentation

IMP::multifit::RadiusOfGyrationRestraint::RadiusOfGyrationRestraint	(	Particles	ps,
		int	num_residues,
		Float	scale = `1.`
	)

Constructor.

Parameters

[in]	ps	the particles to work on
[in]	num_residues	the number of residues the particles represent
[in]	scale	allow the radius of gyration of the particles to be at most scale times the predicted one

Member Function Documentation

virtual IMP::ModelObjectsTemp IMP::multifit::RadiusOfGyrationRestraint::do_get_inputs ( ) const

overridevirtual

Get any Particle, Container or other ModelObjects read by this during evaluation. If you read everything in a container, you can just return that container.

Implements IMP::ModelObject.

Float IMP::multifit::RadiusOfGyrationRestraint::get_radius_of_gyration ( )

Get the predicted radius of gyration used in the restraint.

Definition at line 48 of file multifit/RadiusOfGyrationRestraint.h.

virtual ::IMP::VersionInfo IMP::multifit::RadiusOfGyrationRestraint::get_version_info ( ) const

overridevirtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 41 of file multifit/RadiusOfGyrationRestraint.h.

void IMP::multifit::RadiusOfGyrationRestraint::set_radius_of_gyration ( Float r )

Set the predicted radius of gyration used in the restraint.

Definition at line 43 of file multifit/RadiusOfGyrationRestraint.h.