IMP  2.0.0
The Integrative Modeling Platform
IMP::isd::HybridMonteCarlo Class Reference

Hybrid Monte Carlo optimizer.

#include <IMP/isd/HybridMonteCarlo.h>

+ Inheritance diagram for IMP::isd::HybridMonteCarlo:

Public Member Functions

 HybridMonteCarlo (Model *m, Float kT=1.0, unsigned steps=100, Float timestep=1.0, unsigned persistence=1)
 
double do_evaluate (const ParticleIndexes &) const
 Get the current energy. More...
 
virtual void do_step ()
 a class that inherits from this should override this method
 
Float get_kinetic_energy () const
 
MolecularDynamicsget_md () const
 
unsigned get_number_of_md_steps () const
 
unsigned get_persistence () const
 
Float get_potential_energy () const
 
double get_timestep () const
 
Float get_total_energy () const
 
void set_number_of_md_steps (unsigned nsteps)
 
void set_persistence (unsigned persistence=1)
 
void set_timestep (Float ts)
 
- Public Member Functions inherited from IMP::core::MonteCarlo
 MonteCarlo (Model *m=nullptr)
 
double get_best_accepted_energy () const
 
double get_last_accepted_energy () const
 
double get_maximum_difference () const
 
void set_maximum_difference (double d)
 
void set_return_best (bool tf)
 
void set_kt (Float t)
 
Float get_kt () const
 
unsigned int get_number_of_forward_steps () const
 Return how many times the optimizer has succeeded in taking a step.
 
unsigned int get_number_of_upward_steps () const
 Return how many times the optimizer has stepped to higher energy.
 
void remove_mover (MonteCarloMover *d)
 
void remove_movers (const MonteCarloMovers &d)
 
void set_movers (const MonteCarloMovers &ps)
 
void set_movers_order (const MonteCarloMovers &objs)
 
unsigned int add_mover (MonteCarloMover *obj)
 
void add_movers (const MonteCarloMovers &objs)
 
void clear_movers ()
 
unsigned int get_number_of_movers () const
 
bool get_has_movers ()
 
MonteCarloMoverget_mover (unsigned int i) const
 
MonteCarloMovers get_movers () const
 
void reserve_movers (unsigned int sz)
 
void set_incremental_scoring_function (IncrementalScoringFunction *isf)
 
bool get_use_incremental_scoring_function () const
 
IncrementalScoringFunctionget_incremental_scoring_function () const
 
- Public Member Functions inherited from IMP::kernel::Optimizer
 Optimizer (Model *m, std::string name="Optimizer %1%")
 
double get_last_score () const
 Return the score found in the last evaluate.
 
Modelget_model () const
 Get the model being optimized.
 
ScoringFunctionget_scoring_function () const
 Return the scoring function that is being used.
 
bool get_stop_on_good_score () const
 
double optimize (unsigned int max_steps)
 Optimize the model for up to max_steps iterations. More...
 
void set_model (Model *m)
 Set the model being optimized. More...
 
virtual void set_scoring_function (ScoringFunctionAdaptor sf)
 
void set_stop_on_good_score (bool tf)
 
virtual void show (std::ostream &out=std::cout) const
 Print info about the optimizer state. 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 reserve_optimizer_states (unsigned int sz)
 
- 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)
 

Additional Inherited Members

- Protected Member Functions inherited from IMP::core::MonteCarlo
bool do_accept_or_reject_move (double score, double last, double proposal_ratio)
 
bool do_accept_or_reject_move (double score, double proposal_ratio)
 
MonteCarloMoverResult do_move ()
 
virtual Float do_optimize (unsigned int max_steps)
 override this function to do actual optimization
 
ParticleIndexes get_movable_particles () const
 

Detailed Description

Definition at line 21 of file HybridMonteCarlo.h.

Member Function Documentation

double IMP::isd::HybridMonteCarlo::do_evaluate ( const ParticleIndexes moved) const
virtual

By default it just calls Optimizer::get_scoring_function()->evaluate(false). However, if an incremental scoring function is used, the list of moved particles will be used to evaluate the score more efficiently. Also, if there is a maximum allowed difference in scores Optimizer::get_scoring_function()->evaluate_if_below() will be called instead, allowing more efficient evaluation. Classes which override this method should be similarly aware for efficiency.

The list of moved particles is passed.

Reimplemented from IMP::core::MonteCarlo.

Definition at line 51 of file HybridMonteCarlo.h.

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