A base class to generate a temperature ramping scheme for a simulated annealing trajectory. More...

#include <HBP_TemperatureScheduleGenerator.hh>

Inheritance diagram for protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator:

Public Member Functions
	HBP_TemperatureScheduleGenerator ()
	Default constructor. More...

	HBP_TemperatureScheduleGenerator (core::Real const &max_temp, core::Real const &min_temp)
	Options constructor. More...

	HBP_TemperatureScheduleGenerator (HBP_TemperatureScheduleGenerator const &src)
	Copy constructor. More...

	~HBP_TemperatureScheduleGenerator () override
	Destructor. More...

virtual HBP_TemperatureScheduleGeneratorOP	clone () const =0
	Copy this object and return an owning pointe to the copy. More...

void	set_max_temperature (core::Real const &temp_in)
	Set the maximum temperature for the run. More...

void	set_min_temperature (core::Real const &temp_in)
	Set the minimum temperature for the run. More...

core::Real const &	max_temperature () const
	Get the maximum temperature. More...

core::Real const &	min_temperature () const
	Get the maximum temperature. More...

void	set_current_round (core::Size const setting)
	Set the index of the current round of simulated annealing. More...

void	set_max_rounds (core::Size const setting)
	Set the total nunmber of rounds of simulated annealing. More...

core::Size	current_round () const
	Get the index of the current round of simulated annealing. More...

core::Size	max_rounds () const
	Get the total nunmber of rounds of simulated annealing. More...

virtual core::Real	get_max_temp_for_current_round () const
	Get the maximum temperature, given the round. More...

virtual core::Real	get_min_temp_for_current_round () const
	Get the minimum temperature, given the round. More...

virtual core::Real	calculate_current_temperature (core::Size const current_step, core::Size const max_steps) const =0
	Calculate the current temperature for this point in the trajectory. More...

Private Attributes
core::Real	max_temperature_
	The maximum temperature for the run. More...

core::Real	min_temperature_
	The minimum temperature for the run. More...

core::Size	current_round_
	The index of the current round of simulated annealing. More...

core::Size	max_rounds_
	The total nunmber of rounds of simulated annealing. More...

Detailed Description

A base class to generate a temperature ramping scheme for a simulated annealing trajectory.

Author: Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org).

Constructor & Destructor Documentation

protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::HBP_TemperatureScheduleGenerator ( )

Default constructor.

Default constructor:

protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::HBP_TemperatureScheduleGenerator	(	core::Real const &	max_temp,
		core::Real const &	min_temp
	)

Options constructor.

protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::HBP_TemperatureScheduleGenerator ( HBP_TemperatureScheduleGenerator const & src )

Copy constructor.

protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::~HBP_TemperatureScheduleGenerator ( )

override

Destructor.

Member Function Documentation

virtual core::Real protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::calculate_current_temperature	(	core::Size const	current_step,
		core::Size const	max_steps
	)		const

pure virtual

Calculate the current temperature for this point in the trajectory.

Pure virtual. Must be implemented by derived classes.

Implemented in protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator.

virtual HBP_TemperatureScheduleGeneratorOP protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::clone ( ) const

pure virtual

Copy this object and return an owning pointe to the copy.

Implemented in protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator.

core::Size protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::current_round ( ) const

inline

Get the index of the current round of simulated annealing.

References current_round_.

core::Real protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::get_max_temp_for_current_round ( ) const

virtual

Get the maximum temperature, given the round.

Round must be set, and greater than zero. The base class version of this function just returns max_temperature_, but this can be overridden if a derived class wants to do something more complicated.

References max_temperature_.

Referenced by protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::calculate_current_temperature().

core::Real protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::get_min_temp_for_current_round ( ) const

virtual

Get the minimum temperature, given the round.

Round must be set, and greater than zero. The base class version of this function just returns min_temperature_, but this can be overridden if a derived class wants to do something more complicated.

References min_temperature_.

Referenced by protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::calculate_current_temperature().

core::Size protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::max_rounds ( ) const

inline

Get the total nunmber of rounds of simulated annealing.

References max_rounds_.

core::Real const& protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::max_temperature ( ) const

inline

Get the maximum temperature.

References max_temperature_.

core::Real const& protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::min_temperature ( ) const

inline

Get the maximum temperature.

References min_temperature_.

void protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::set_current_round ( core::Size const setting )

Set the index of the current round of simulated annealing.

References current_round_, and max_rounds_.

void protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::set_max_rounds ( core::Size const setting )

Set the total nunmber of rounds of simulated annealing.

References current_round_, and max_rounds_.

void protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::set_max_temperature ( core::Real const & temp_in )

Set the maximum temperature for the run.

References max_temperature_.

void protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::set_min_temperature ( core::Real const & temp_in )

Set the minimum temperature for the run.

References min_temperature_.

Member Data Documentation

core::Size protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::current_round_

private

The index of the current round of simulated annealing.

Referenced by current_round(), set_current_round(), and set_max_rounds().

core::Size protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::max_rounds_

private

The total nunmber of rounds of simulated annealing.

Referenced by max_rounds(), set_current_round(), and set_max_rounds().

core::Real protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::max_temperature_

private

The maximum temperature for the run.

Defaults to 50.

Referenced by get_max_temp_for_current_round(), max_temperature(), and set_max_temperature().

core::Real protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::min_temperature_

private

The minimum temperature for the run.

Defaults to 0.62.

Referenced by get_min_temp_for_current_round(), min_temperature(), and set_min_temperature().

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

src/protocols/helical_bundle_predict/HBP_TemperatureScheduleGenerator.hh
src/protocols/helical_bundle_predict/HBP_TemperatureScheduleGenerator.cc

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation