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protocols::flexpack::annealer::FlexbbSimAnnealer Class Reference

#include <FlexbbSimAnnealer.hh>

Inheritance diagram for protocols::flexpack::annealer::FlexbbSimAnnealer:
Inheritance graph
[legend]

Public Types

typedef
core::pack::annealer::SimAnnealerBase 
parent
 
typedef core::Size Size
 
typedef core::PackerEnergy PackerEnergy
 
- Public Types inherited from core::pack::annealer::SimAnnealerBase
typedef
pack_basic::RotamerSetsBaseCOP 
RotamerSetsBaseCOP
 

Public Member Functions

 FlexbbSimAnnealer (ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, PackerEnergy &bestenergy, bool start_with_current, interaction_graph::FlexbbInteractionGraphOP ig, rotamer_set::FlexbbRotamerSetsCOP rotsets, ObjexxFCL::FArray1D_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< PackerEnergy > &rot_freq)
 
 ~FlexbbSimAnnealer () override
 
void run () override
 
- 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)
 
AnnealerObserverOP get_annealer_observer ()
 
AnnealerObserverCOP get_annealer_observer () const
 
void set_annealer_observer (AnnealerObserverOP obs)
 

Protected Member Functions

core::Size pick_a_rotamer (core::Size outercycle, core::Size innercycle, core::Size cycle_number, utility::vector1< core::Size > &accessible_state_list) const
 
bool pass_metropolis_multiple_nodes_changing (PackerEnergy previous_fragmentE, PackerEnergy deltaE, core::Size num_changing_nodes) 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 ()
 

Private Member Functions

 FlexbbSimAnnealer (const FlexbbSimAnnealer &rhs)
 

Private Attributes

interaction_graph::FlexbbInteractionGraphOP ig_
 
rotamer_set::FlexbbRotamerSetsCOP rotsets_
 

Additional Inherited Members

- 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

protocols::flexpack::annealer::FlexbbSimAnnealer::FlexbbSimAnnealer ( ObjexxFCL::FArray1D_int &  bestrotamer_at_seqpos,
PackerEnergy bestenergy,
bool  start_with_current,
interaction_graph::FlexbbInteractionGraphOP  ig,
rotamer_set::FlexbbRotamerSetsCOP  rotsets,
ObjexxFCL::FArray1D_int &  current_rot_index,
bool  calc_rot_freq,
ObjexxFCL::FArray1D< PackerEnergy > &  rot_freq 
)
protocols::flexpack::annealer::FlexbbSimAnnealer::~FlexbbSimAnnealer ( )
overridedefault
protocols::flexpack::annealer::FlexbbSimAnnealer::FlexbbSimAnnealer ( const FlexbbSimAnnealer rhs)
private

Member Function Documentation

bool protocols::flexpack::annealer::FlexbbSimAnnealer::pass_metropolis_multiple_nodes_changing ( PackerEnergy  previous_fragmentE,
PackerEnergy  deltaE,
core::Size  num_changing_nodes 
) const
protected
core::Size protocols::flexpack::annealer::FlexbbSimAnnealer::pick_a_rotamer ( core::Size  outercycle,
core::Size  innercycle,
core::Size  cycle_number,
utility::vector1< core::Size > &  accessible_state_list 
) const
protected
void protocols::flexpack::annealer::FlexbbSimAnnealer::run ( )
overridevirtual

Member Data Documentation

interaction_graph::FlexbbInteractionGraphOP protocols::flexpack::annealer::FlexbbSimAnnealer::ig_
private

Referenced by run().

rotamer_set::FlexbbRotamerSetsCOP protocols::flexpack::annealer::FlexbbSimAnnealer::rotsets_
private

Referenced by run().


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