Implement a constraint on the Model. More...

#include <IMP/kernel/Constraint.h>

Inheritance diagram for IMP::kernel::Constraint:

Public Member Functions
	Constraint (Model *m, std::string name="Constraint %1%")

virtual void	do_after_evaluate (DerivativeAccumulator *da)

virtual void	do_before_evaluate ()

virtual void	do_update_attributes ()=0

virtual void	do_update_derivatives (DerivativeAccumulator *da)=0

Public Member Functions inherited from IMP::kernel::ScoreState
	ScoreState (Model *m, std::string name="ScoreState %1%")

void	after_evaluate (DerivativeAccumulator *accpt)
	Do post evaluation work if needed.

void	before_evaluate ()
	Force update of the structure.

ContainersTemp	get_input_containers () const

ParticlesTemp	get_input_particles () const

ContainersTemp	get_output_containers () const

ParticlesTemp	get_output_particles () const

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

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

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

virtual IMP::base::VersionInfo	get_version_info () const =0
	Get information about the module and version of the object.

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)

Related Functions
(Note that these are not member functions.)
typedef IMP::base::Vector < IMP::base::WeakPointer < Constraint > >	ConstraintsTemp

Related Functions inherited from IMP::kernel::ScoreState
typedef IMP::base::Vector < IMP::base::WeakPointer < ScoreState > >	ScoreStatesTemp

Related Functions inherited from IMP::kernel::ModelObject
typedef IMP::base::Vector < IMP::base::WeakPointer < ModelObject > >	ModelObjectsTemp

Related Functions inherited from IMP::base::Object
typedef IMP::base::Vector < IMP::base::WeakPointer < Object > >	ObjectsTemp

Additional Inherited Members
Protected Member Functions inherited from IMP::kernel::ScoreState
virtual void	do_update_dependencies ()

Detailed Description

The solution model can be restricted two ways, either by penalizing "bad" conformations (a restraint) or by forcing some set of attributes to a function of other attributes (a constraint). For example, rigid bodies consisting of a number of particles could be implemented either way.

As a restraint: the particles in the rigid body are each moved independently by the optimizer. The scoring function has a term for how far each particle diverges from its rigid position.

As a constraint: the optimizer only changes the position of the rigid body itself and the position of the particles in the body are computed from the position of the rigid body.

In IMP, constraints are implemented as a type of ScoreState. Before evaluation, the constraint updates the attributes of some of the particles to ensure that the constraint is satisfied. Since this update creates implicit relationships between the particles, after the derivatives are computed, the constraint can move them around to make sure the derivatives of the optimizer parameters are correct.

In general, constraints are associated with Decorator objects and created invisibly when needed.

Note: Constraint invariants will not necessarily hold if involved particles have been called and Model::evaluate() has not been called. For example, if you change a particle's coordinates, a IMP::core::Centroid of a set containing the particle will not be correct until the Model is evaluated.

Implementors: Developers who wish to implement a Constraint should inherit from this class and use the IMP_CONSTRAINT() macro to help define the needed functions. Lamentably, we do not provide an example.

Definition at line 50 of file kernel/Constraint.h.

Friends And Related Function Documentation

typedef IMP::base::Vector<IMP::base::WeakPointer< Constraint > > ConstraintsTemp

Definition at line 70 of file kernel/Constraint.h.

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

kernel/Constraint.h

Public Member Functions

Related Functions

Additional Inherited Members

Detailed Description

Friends And Related Function Documentation