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core::pack::annealer::SmartFixbbSimAnnealer Class Reference

#include <SmartFixbbSimAnnealer.hh>

Inheritance diagram for core::pack::annealer::SmartFixbbSimAnnealer:
Inheritance graph
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Public Types

typedef
interaction_graph::AnnealableGraphBaseOP 
AnnealableGraphBaseOP
 
- Public Types inherited from core::pack::annealer::RotamerAssigningAnnealer
typedef
rotamer_set::FixbbRotamerSetsCOP 
FixbbRotamerSetsCOP
 
- Public Types inherited from core::pack::annealer::SimAnnealerBase
typedef
pack_basic::RotamerSetsBaseCOP 
RotamerSetsBaseCOP
 

Public Member Functions

 SmartFixbbSimAnnealer (utility::vector0< int > &rot_to_pack, ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, AnnealableGraphBaseOP ig, FixbbRotamerSetsCOP rotamer_sets, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)
 
 SmartFixbbSimAnnealer (ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, AnnealableGraphBaseOP ig, FixbbRotamerSetsCOP rotamer_sets, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)
 
 ~SmartFixbbSimAnnealer () override
 virtual destructor More...
 
void run () override
 sim_annealing for fixed backbone design mode More...
 
void record_annealer_trajectory (bool setting)
 
void trajectory_file_name (std::string const &setting)
 
void perform_validation_test () const
 
void initialize_from_task (core::pack::task::PackerTask const &task)
 
- Public Member Functions inherited from core::pack::annealer::RotamerAssigningAnnealer
 RotamerAssigningAnnealer (int num_of_rot_to_pack, ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, FixbbRotamerSetsCOP p_rotamer_set, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)
 
 RotamerAssigningAnnealer (utility::vector0< int > &rot_to_pack, int num_of_rot_to_pack, ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, FixbbRotamerSetsCOP p_rotamer_set, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)
 
 ~RotamerAssigningAnnealer () override
 
int pick_a_rotamer (int cycle)
 pick a rotamer from a list More...
 
int pick_a_rotamer_for_node (int node) const
 
void set_assign_state_to_all_nodes_immediately (bool setting)
 
- Public Member Functions inherited from core::pack::annealer::SimAnnealerBase
 SimAnnealerBase (int num_rots_to_pack, ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)
 
 ~SimAnnealerBase () override
 virtual destructor More...
 
bool pass_metropolis (core::PackerEnergy delta_energy) const
 accept or reject movement based on Metropolis criterion if this is the first movement, accept by default. More...
 
bool pass_metropolis (core::PackerEnergy previous_energy, core::PackerEnergy delta_energy) const
 
void setup_iterations ()
 
void setup_iterations (const int &num_of_state_changes)
 
int get_outeriterations () const
 get the iterations number for simulation More...
 
int get_inneriterations () const
 
void setup_temperature (const int &nn)
 
void setup_temperature (const ObjexxFCL::FArray1D< core::PackerEnergy > &loopenergy, int nn)
 
void set_temperature (core::PackerEnergy new_temperature)
 
core::PackerEnergy get_temperature () const
 
void set_to_quench ()
 
void set_not_to_quench ()
 
bool quench () const
 
bool get_start_with_current () const
 
bool get_calc_rot_freq () const
 
void set_disallow_quench (bool const &setting)
 
void set_hightemp (core::PackerEnergy)
 
void set_lowtemp (core::PackerEnergy)
 
void scale_outeriterations (core::PackerEnergy const so)
 
void scale_inneriterations (core::PackerEnergy const si)
 

Private Member Functions

 SmartFixbbSimAnnealer (const SmartFixbbSimAnnealer &rhs)
 

Private Attributes

AnnealableGraphBaseOP ig_
 
bool record_annealer_trajectory_
 
std::string trajectory_file_name_
 
bool has_been_initialized_from_task_ = false
 
std::string model_ = "generation2"
 
core::Real cutoff_ = 0.25
 
bool pick_again_ = true
 
bool disable_during_quench_ = true
 

Additional Inherited Members

- Protected Member Functions inherited from core::pack::annealer::RotamerAssigningAnnealer
FixbbRotamerSetsCOP rotamer_sets () const
 
utility::vector0< int > const & rot_to_pack () const
 
- Protected Member Functions inherited from core::pack::annealer::SimAnnealerBase
Size num_rots_to_pack () const
 
void num_rots_to_pack (Size setting)
 
ObjexxFCL::FArray1D_int & bestrotamer_at_seqpos ()
 
ObjexxFCL::FArray1D_int const & bestrotamer_at_seqpos () const
 
core::PackerEnergybestenergy ()
 
bool start_with_current () const
 
ObjexxFCL::FArray1_int & current_rot_index ()
 
ObjexxFCL::FArray1_int const & current_rot_index () const
 
bool calc_rot_freq () const
 
ObjexxFCL::FArray1D
< core::PackerEnergy > & 
rot_freq ()
 
ObjexxFCL::FArray1D
< core::PackerEnergy > const & 
rot_freq () const
 
core::PackerEnergy get_hightemp () const
 
core::PackerEnergy get_lowtemp () const
 
void clear ()
 
- Static Protected Attributes inherited from core::pack::annealer::SimAnnealerBase
static const core::PackerEnergy hightemp = 100.0
 
static const core::PackerEnergy lowtemp = 0.3
 
static const int maxouteriterations = 500
 
static const core::PackerEnergy calc_freq_temp = 1.0
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::pack::annealer::SmartFixbbSimAnnealer::SmartFixbbSimAnnealer ( utility::vector0< int > &  rot_to_pack,
ObjexxFCL::FArray1D_int &  bestrotamer_at_seqpos,
core::PackerEnergy bestenergy,
bool  start_with_current,
AnnealableGraphBaseOP  ig,
FixbbRotamerSetsCOP  rotamer_sets,
ObjexxFCL::FArray1_int &  current_rot_index,
bool  calc_rot_freq,
ObjexxFCL::FArray1D< core::PackerEnergy > &  rot_freq 
)
core::pack::annealer::SmartFixbbSimAnnealer::SmartFixbbSimAnnealer ( ObjexxFCL::FArray1D_int &  bestrotamer_at_seqpos,
core::PackerEnergy bestenergy,
bool  start_with_current,
AnnealableGraphBaseOP  ig,
FixbbRotamerSetsCOP  rotamer_sets,
ObjexxFCL::FArray1_int &  current_rot_index,
bool  calc_rot_freq,
ObjexxFCL::FArray1D< core::PackerEnergy > &  rot_freq 
)
core::pack::annealer::SmartFixbbSimAnnealer::~SmartFixbbSimAnnealer ( )
overridedefault

virtual destructor

core::pack::annealer::SmartFixbbSimAnnealer::SmartFixbbSimAnnealer ( const SmartFixbbSimAnnealer rhs)
private

Member Function Documentation

void core::pack::annealer::SmartFixbbSimAnnealer::initialize_from_task ( core::pack::task::PackerTask const &  task)
void core::pack::annealer::SmartFixbbSimAnnealer::perform_validation_test ( ) const
void core::pack::annealer::SmartFixbbSimAnnealer::record_annealer_trajectory ( bool  setting)
void core::pack::annealer::SmartFixbbSimAnnealer::run ( )
overridevirtual
void core::pack::annealer::SmartFixbbSimAnnealer::trajectory_file_name ( std::string const &  setting)

Member Data Documentation

core::Real core::pack::annealer::SmartFixbbSimAnnealer::cutoff_ = 0.25
private
bool core::pack::annealer::SmartFixbbSimAnnealer::disable_during_quench_ = true
private
bool core::pack::annealer::SmartFixbbSimAnnealer::has_been_initialized_from_task_ = false
private
AnnealableGraphBaseOP core::pack::annealer::SmartFixbbSimAnnealer::ig_
private
std::string core::pack::annealer::SmartFixbbSimAnnealer::model_ = "generation2"
private
bool core::pack::annealer::SmartFixbbSimAnnealer::pick_again_ = true
private
bool core::pack::annealer::SmartFixbbSimAnnealer::record_annealer_trajectory_
private
std::string core::pack::annealer::SmartFixbbSimAnnealer::trajectory_file_name_
private

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