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protocols::helical_bundle_predict::HBP_TemperatureScheduleGenerator Class Referenceabstract

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:
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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: