Detailed Description

Restraint between two sets of anchor points "model" and "EM density".

Note: This class is obsolete - use GaussianEMRestraint instead. It exists solely to support older applications of IMP that used this method.

Definition at line 27 of file GaussianAnchorEMRestraint.h.

Public Member Functions
	GaussianAnchorEMRestraint (ParticlesTemp model_ps, Floats model_sigs, Floats model_weights, ParticlesTemp density_ps, Floats density_sigs, Floats density_weights, Particle *global_sigma, Float cutoff_dist, bool rigid, bool tabexp, std::string name="GaussianAnchorEMRestraint%1%")
	Constructor. More...

virtual IMP::ModelObjectsTemp	do_get_inputs () const override

ParticlesTemp	get_density_particles () const

double	get_probability () const override

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...

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

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

Protected Member Functions
Float	calc_prefactor (Float s1, Float w1, Float s2, Float w2) const

Float	calc_prod (Float s1, Float s2) const

Float	calc_score (Float dist, Float prod) const

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 ()

Protected Attributes
double	argmax_

Float	cutoff_dist_

Float	dd_score_

Particles	density_ps_

Floats	density_sigs_

Floats	density_weights_

size_t	dsize_

Floats	exp_grid_

Particle *	global_sigma_

Float	init_mm_score_

double	invdx_

PointerMember < container::CloseBipartitePairContainer >	md_container_

std::map< ParticlePair, Float >	md_prefactors_

std::map< ParticlePair, Float >	md_prods_

std::map< ParticlePair, Float >	mm_prefactors_

std::map< ParticlePair, Float >	mm_prods_

Particles	model_ps_

Floats	model_sigs_

Floats	model_weights_

size_t	msize_

bool	rigid_

bool	tabexp_

Protected Attributes inherited from IMP::Restraint
bool	is_aggregate_

Constructor & Destructor Documentation

IMP::isd::GaussianAnchorEMRestraint::GaussianAnchorEMRestraint	(	ParticlesTemp	model_ps,
		Floats	model_sigs,
		Floats	model_weights,
		ParticlesTemp	density_ps,
		Floats	density_sigs,
		Floats	density_weights,
		Particle *	global_sigma,
		Float	cutoff_dist,
		bool	rigid,
		bool	tabexp,
		std::string	name = `"GaussianAnchorEMRestraint%1%"`
	)

Constructor.

Parameters

[in]	model_ps	particles for the model GMM
[in]	model_sigs	sigmas for the model GMM (currently spherically symmetric)
[in]	model_weights	weights for the model GMM
[in]	density_ps	particles for the density GMM
[in]	density_sigs	sigmas for the density GMM (currently spherically symmetric)
[in]	density_weights	weights for the density GMM
[in]	global_sigma	Particle to modulate the uncertainty
[in]	cutoff_dist	Only consider model-density interactions up to this distance
[in]	rigid	Set to true if the model is rigid (faster)
[in]	tabexp	Use pre-calculated tabulated exponential
[in]	name	User-visible name of the restraint, if desired

Definition at line 47 of file GaussianAnchorEMRestraint.h.

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Member Function Documentation

virtual IMP::ModelObjectsTemp IMP::isd::GaussianAnchorEMRestraint::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.

Reimplemented from IMP::isd::ISDRestraint.

virtual ::IMP::VersionInfo IMP::isd::GaussianAnchorEMRestraint::get_version_info ( ) const

overridevirtual

Get information about the module and version of the object.

Reimplemented from IMP::isd::ISDRestraint.

Definition at line 152 of file GaussianAnchorEMRestraint.h.

virtual double IMP::isd::GaussianAnchorEMRestraint::unprotected_evaluate ( IMP::DerivativeAccumulator * da ) const

overridevirtual

Return the unweighted score for the restraint.

Reimplemented from IMP::isd::ISDRestraint.

The documentation for this class was generated from the following file:

GaussianAnchorEMRestraint.h

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

Member Function Documentation