protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator Class Reference

A class to generate a temperature ramping scheme for a simulated annealing trajectory. This version ramps sigmoidally. More...

#include <HBP_SigmoidalTemperatureScheduleGenerator.hh>

Inheritance diagram for protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator:

Public Member Functions
	HBP_SigmoidalTemperatureScheduleGenerator ()
	Default constructor. More...
	HBP_SigmoidalTemperatureScheduleGenerator (core::Real const &max_temp, core::Real const &min_temp)
	Options constructor. More...
	HBP_SigmoidalTemperatureScheduleGenerator (HBP_SigmoidalTemperatureScheduleGenerator const &src)
	Copy constructor. More...
	~HBP_SigmoidalTemperatureScheduleGenerator () override
	Destructor. More...
HBP_TemperatureScheduleGeneratorOP	clone () const override
	Copy this object and return an owning pointe to the copy. More...
core::Real	calculate_current_temperature (core::Size const current_step, core::Size const max_steps) const override
	Calculate the current temperature for this point in the trajectory. More...
void	set_exponent (core::Real const &setting)
	Set the exponent. More...
Public Member Functions inherited from protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator
	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...
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...

Private Attributes
core::Real	exponent_
	Value that determines how S-shaped the sigmoid is. A value of 1 gives a straight line; higher values have more lag at start and end. More...

Detailed Description

A class to generate a temperature ramping scheme for a simulated annealing trajectory. This version ramps sigmoidally.

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_SigmoidalTemperatureScheduleGenerator::HBP_SigmoidalTemperatureScheduleGenerator

(

)

Default constructor.

Default constructor:

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

Options constructor.

protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::HBP_SigmoidalTemperatureScheduleGenerator

(

HBP_SigmoidalTemperatureScheduleGenerator const &

src

)

Copy constructor.

protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::~HBP_SigmoidalTemperatureScheduleGenerator ( )

override

Destructor.

Member Function Documentation

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

overridevirtual

Calculate the current temperature for this point in the trajectory.

Implements protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator.

References exponent_, protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::get_max_temp_for_current_round(), protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator::get_min_temp_for_current_round(), core::scoring::epr_deer::sigmoid(), and protocols::TR().

HBP_TemperatureScheduleGeneratorOP protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::clone ( ) const

overridevirtual

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

Implements protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator.

void protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::set_exponent

(

core::Real const &

setting

)

Set the exponent.

This is a value that determines how S-shaped the sigmoid is. A value of 1 gives a straight line; higher values have more lag at start and end.

Note

Must be greater than zero.

References exponent_.

Member Data Documentation

core::Real protocols::helical_bundle_predict::HBP_SigmoidalTemperatureScheduleGenerator::exponent_

private

Value that determines how S-shaped the sigmoid is. A value of 1 gives a straight line; higher values have more lag at start and end.

Defaults to 2.0.

Referenced by calculate_current_temperature(), and set_exponent().

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

• src/protocols/helical_bundle_predict/HBP_SigmoidalTemperatureScheduleGenerator.hh
• src/protocols/helical_bundle_predict/HBP_SigmoidalTemperatureScheduleGenerator.cc