IMP Reference Guide  develop.33c691def1,2022/08/08 The Integrative Modeling Platform
IMP::ScoreState Class Referenceabstract

ScoreStates maintain invariants in the Model. More...

#include <IMP/ScoreState.h>

Inheritance diagram for IMP::ScoreState:

Detailed Description

ScoreStates maintain invariants in the Model.

ScoreStates allow actions to be taken 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

The Model uses information that the ScoreState reports about its input and output containers and particles to determine a safe order in which all the ScoreState objects registered in the model can be applied. That is, the Model will ensure that a ScoreState that has Particle A in its output list is applied before a ScoreState that has A in its input list. For ScoreState::before_evaluate(), Input and output lists are returned by the respective get_input_* and get_output_* calls. For ScoreState::after_evaluate() they are reversed (see note below).

Note
The input and output sets for the ScoreState::after_evaluate() functions are assumed to be the reverse of the ScoreState::before_evaluate() functions. As a result, the ScoreStates are applied in opposite order after evaluate. If you have a ScoreState for which this is not true, consider splitting it into two parts.

Definition at line 54 of file ScoreState.h.

Public Member Functions

ScoreState (Model *m, std::string name)

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

void before_evaluate ()
Force update of the structure. More...

bool get_can_skip () const
Get whether this state can be skipped if its inputs/outputs didn't move. More...

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...

Modelget_model () const

ModelObjectsTemp get_outputs () const

const ScoreStatesTempget_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

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

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)

virtual std::string get_type_name () const

Protected Member Functions

virtual void do_after_evaluate (DerivativeAccumulator *accpt)=0
Do any necessary updates after the model score is calculated. More...

virtual void do_before_evaluate ()=0
Update the state given the current state of the model. More...

void set_can_skip (bool can_skip)
Set whether we can skip during model evaluation if appropriate. More...

Protected Member Functions inherited from IMP::ModelObject
virtual ModelObjectsTemp do_get_inputs () const =0

virtual ModelObjectsTemps do_get_interactions () const

virtual ModelObjectsTemp do_get_outputs () const =0

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 ()

Member Function Documentation

 void IMP::ScoreState::after_evaluate ( DerivativeAccumulator * accpt )

Do post evaluation work if needed.

 void IMP::ScoreState::before_evaluate ( )

Force update of the structure.

 virtual void IMP::ScoreState::do_after_evaluate ( DerivativeAccumulator * accpt )
protectedpure virtual

Do any necessary updates after the model score is calculated.

Parameters
 [in] accpt The object used to scale derivatives in the score calculation, or nullptr if derivatives were not requested.
 virtual void IMP::ScoreState::do_before_evaluate ( )
protectedpure virtual

Update the state given the current state of the model.

This is also called prior to every calculation of the model score. It should be implemented by ScoreStates in order to provide functionality.

 bool IMP::ScoreState::get_can_skip ( ) const

Get whether this state can be skipped if its inputs/outputs didn't move.

During Monte Carlo and other types of sampling that only move parts of the system, ScoreStates where this returns true may be skipped at model evaluation time if none of the inputs or outputs moved since the last evaluation.

Definition at line 82 of file ScoreState.h.

 void IMP::ScoreState::set_can_skip ( bool can_skip )
protected

Set whether we can skip during model evaluation if appropriate.

This should be set only once before the state is used (ideally in the constructor), and can be used for ScoreStates that can safely be skipped if their inputs or outputs didn't move. For example, a state that expects to log every N frames should not be skipped. By default, states are not skipped.

Definition at line 66 of file ScoreState.h.

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