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IMP Reference Guide  develop.27926d84dc,2024/04/13
The Integrative Modeling Platform
IMP::Optimizer Class Referenceabstract

Base class for all optimizers. More...

#include <IMP/Optimizer.h>

+ Inheritance diagram for IMP::Optimizer:

Detailed Description

Base class for all optimizers.

An optimizer attempts to improve the current configuration of the Model by moving particles around so as to lower the score.

The Optimizer maintains a list of OptimizerStates which are updated each time the conformation is changed.

The optimizers have one key method Optimizer::optimize() which takes the number of steps to perform. The optimizers can have other stopping conditions as appropriate.

A typical optimization loop proceeds by:

  • the optimizer calls Model::evaluate() to compute the score (and possibly the derivatives) of the current conformation of the Model.
  • the optimizer uses this information to update the optimizable parameters of the Particles contained in the Model.
See Also

Definition at line 48 of file Optimizer.h.

Public Member Functions

 Optimizer (Model *m, std::string name="Optimizer %1%")
double get_last_score () const
 Return the score found in the last evaluate. More...
ScoringFunctionget_scoring_function () const
 Return the scoring function that is being used. More...
bool get_stop_on_good_score () const
double optimize (unsigned int max_steps)
 Optimize the model for up to max_steps iterations. More...
virtual void set_scoring_function (ScoringFunctionAdaptor sf)
 Set the scoring function to use. More...
void set_stop_on_good_score (bool tf)
- 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 ModelObjectsTemp do_get_inputs () const override
virtual ModelObjectsTemp do_get_outputs () const override
 don't return anything here to avoid pointless dependencies More...
virtual double do_optimize (unsigned int ns)=0
 override this function to do actual optimization More...
ModelObjectsTemp get_optimizer_state_inputs () const
void update_states () const
 Update optimizer states, should be called at each successful step. More...
- 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 ()


The stored OptimizerState objects are updated each time the Optimizer decides to accept a new configuration of the Model. To manipulate the list of optimizer states use the methods below.

list optimizer_states
 A Python list of OptimizerStates More...
void remove_optimizer_state (OptimizerState *d)
void remove_optimizer_states (const OptimizerStates &d)
void set_optimizer_states (const OptimizerStates &ps)
void set_optimizer_states_order (const OptimizerStates &objs)
unsigned int add_optimizer_state (OptimizerState *obj)
void add_optimizer_states (const OptimizerStates &objs)
void clear_optimizer_states ()
unsigned int get_number_of_optimizer_states () const
bool get_has_optimizer_states ()
OptimizerStateget_optimizer_state (unsigned int i) const
OptimizerStates get_optimizer_states () const
void erase_optimizer_state (unsigned int i)
void reserve_optimizer_states (unsigned int sz)

Member Function Documentation

virtual ModelObjectsTemp IMP::Optimizer::do_get_inputs ( ) const

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.

Definition at line 71 of file Optimizer.h.

virtual ModelObjectsTemp IMP::Optimizer::do_get_outputs ( ) const

don't return anything here to avoid pointless dependencies

Implements IMP::ModelObject.

Definition at line 76 of file Optimizer.h.

virtual double IMP::Optimizer::do_optimize ( unsigned int  ns)
protectedpure virtual
double IMP::Optimizer::get_last_score ( ) const

Return the score found in the last evaluate.

Definition at line 101 of file Optimizer.h.

ScoringFunction* IMP::Optimizer::get_scoring_function ( ) const

Return the scoring function that is being used.

ValueExceptionif no scoring function was set

Definition at line 106 of file Optimizer.h.

double IMP::Optimizer::optimize ( unsigned int  max_steps)

Optimize the model for up to max_steps iterations.

Optimize the model

[in]max_stepsThe maximum number of iterations of the optimizer to perform. Increasing this number will generally make the optimizer spend more time searching for a solution, but beyond that, the details of what changes will vary.
The final score.
virtual void IMP::Optimizer::set_scoring_function ( ScoringFunctionAdaptor  sf)

Set the scoring function to use.

void IMP::Optimizer::set_stop_on_good_score ( bool  tf)

Optimization can be stopped if all the thresholds in the Model are satisfied.

Definition at line 98 of file Optimizer.h.

void IMP::Optimizer::update_states ( ) const

Update optimizer states, should be called at each successful step.

Make sure the scoring function restraints are up to date before this is called (eg by calling evaluate).

Member Data Documentation

list IMP::Optimizer::optimizer_states

A Python list of OptimizerStates

This class member is only available in Python.

Definition at line 127 of file Optimizer.h.

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