IMP::ScoreState Class Reference

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Detailed Description

Shared score state.

ScoreStates allow code to be injected before and after the restraint evaluation process. Such code can be used to, for example:

• log the optimization process
• maintain constraints (see Constraint)

ScoreStates have two methods which are called during the Model::evaluate() function

• before_evaluate() which is allowed to change the contents of containers and the value of attributes of particles and
• after_evaluate() which can change particle derivatives

Note:

The functions Interaction::get_input_particles() and Interaction::get_output_particles() should return the input and output respectively for the before_evaluate() call. The after_evaluate() call must have input particles chosen from among the union of the input and output sets for the before call and output particles chosen from among the inputs of the before call.

Implementors

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

Inheritance diagram for IMP::ScoreState:

[legend]

Public Member Functions
def	__disown__
void	after_evaluate (DerivativeAccumulator *accpt)
void	before_evaluate ()
Model *	get_model () const
	ScoreState (std::string name=std::string())
Interactions
Certain sorts of operations, such as evaluation of restraints in isolation, benefit from being able to determine which containers and particles are needed by which restraints. Input and output particles are ones whose attributes are read.
virtual ContainersTemp	get_input_containers () const =0
virtual ParticlesTemp	get_input_particles () const =0
virtual ParticlesList	get_interacting_particles () const =0
virtual ContainersTemp	get_output_containers () const =0
virtual ParticlesTemp	get_output_particles () const =0
Protected Member Functions
virtual void	do_after_evaluate (DerivativeAccumulator *accpt)=0
virtual void	do_before_evaluate ()=0
virtual void	set_model (Model *model)
Friends
template<class T >
void	IMP::internal::unref (T *)

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Member Function Documentation

virtual ParticlesTemp IMP::ScoreState::get_input_particles

(

)

const [pure virtual]

Given that the containers are up to date.

Model* IMP::ScoreState::get_model

(

)

const

Returns:

the stored model data

virtual ParticlesTemp IMP::ScoreState::get_output_particles

(

)

const [pure virtual]

Given that the containers are up to date.

virtual void IMP::ScoreState::set_model

(

Model *

model

)

[protected, virtual]

Override this method to take action when the score stated is added to a model.

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

• ScoreState.h
• __init__.py