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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:
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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
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().


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