#include <MultiCoolAnnealer.hh>

Inheritance diagram for core::pack::annealer::MultiCoolAnnealer:

Public Member Functions
	MultiCoolAnnealer (task::PackerTaskCOP task, utility::vector0< int > &rot_to_pack, ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, interaction_graph::AnnealableGraphBaseOP ig, FixbbRotamerSetsCOP rotamer_sets, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)

	MultiCoolAnnealer (task::PackerTaskCOP task, ObjexxFCL::FArray1D_int &bestrotamer_at_seqpos, core::PackerEnergy &bestenergy, bool start_with_current, interaction_graph::AnnealableGraphBaseOP ig, FixbbRotamerSetsCOP rotamer_sets, ObjexxFCL::FArray1_int &current_rot_index, bool calc_rot_freq, ObjexxFCL::FArray1D< core::PackerEnergy > &rot_freq)

	~MultiCoolAnnealer () override
	virtual destructor More...

void	run () override
	sim_annealing for fixed backbone design mode More...

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
void	cool ()

void	run_quench (ObjexxFCL::FArray1D_int &state_on_node, ObjexxFCL::FArray1D_int &best_state_on_node, core::PackerEnergy &best_energy, int num_cycles)

void	run_constant_temp_rotamer_substitutions (ObjexxFCL::FArray1D_int &state_on_node, ObjexxFCL::FArray1D_int &best_state_on_node, core::PackerEnergy &best_energy, int num_cycles)

void	store_top_energy (ObjexxFCL::FArray1D_int const &state_on_node, core::PackerEnergy energy)

	MultiCoolAnnealer (MultiCoolAnnealer const &rhs)
	unimplemented, private copy ctor – uncopyable More...

MultiCoolAnnealer const &	operator= (MultiCoolAnnealer const &rhs)
	unimplemented, private assignment operator – uncopyable More...

Private Attributes
interaction_graph::AnnealableGraphBaseOP	ig_

ObjexxFCL::FArray1D_int	nsteps_for_rot_

int	nsteps_

Size	top_to_keep

ObjexxFCL::FArray2D_int	top_netstates_

ObjexxFCL::FArray1D < core::PackerEnergy >	energy_top_

core::PackerEnergy	worst_top_energy_

int	which_netstate_worst_top_

int	num_top_kept_

Static Private Attributes
static core::PackerEnergy const	uninitialized_energy

Additional Inherited Members
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

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::PackerEnergy &	bestenergy ()

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

Constructor & Destructor Documentation

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

core::pack::annealer::MultiCoolAnnealer::MultiCoolAnnealer	(	task::PackerTaskCOP	task,
		ObjexxFCL::FArray1D_int &	bestrotamer_at_seqpos,
		core::PackerEnergy &	bestenergy,
		bool	start_with_current,
		interaction_graph::AnnealableGraphBaseOP	ig,
		FixbbRotamerSetsCOP	rotamer_sets,
		ObjexxFCL::FArray1_int &	current_rot_index,
		bool	calc_rot_freq,
		ObjexxFCL::FArray1D< core::PackerEnergy > &	rot_freq
	)

core::pack::annealer::MultiCoolAnnealer::~MultiCoolAnnealer ( )

overridedefault

virtual destructor

core::pack::annealer::MultiCoolAnnealer::MultiCoolAnnealer ( MultiCoolAnnealer const & rhs )

private

unimplemented, private copy ctor – uncopyable

Member Function Documentation

void core::pack::annealer::MultiCoolAnnealer::cool ( )

private

References core::pack::annealer::SimAnnealerBase::get_lowtemp(), core::pack::annealer::SimAnnealerBase::get_temperature(), and core::pack::annealer::SimAnnealerBase::set_temperature().

Referenced by run().

MultiCoolAnnealer const& core::pack::annealer::MultiCoolAnnealer::operator= ( MultiCoolAnnealer const & rhs )

private

unimplemented, private assignment operator – uncopyable

void core::pack::annealer::MultiCoolAnnealer::run ( )

overridevirtual

sim_annealing for fixed backbone design mode

Implements core::pack::annealer::SimAnnealerBase.

void core::pack::annealer::MultiCoolAnnealer::run_constant_temp_rotamer_substitutions	(	ObjexxFCL::FArray1D_int &	state_on_node,
		ObjexxFCL::FArray1D_int &	best_state_on_node,
		core::PackerEnergy &	best_energy,
		int	num_cycles
	)

private

Referenced by run().

void core::pack::annealer::MultiCoolAnnealer::run_quench	(	ObjexxFCL::FArray1D_int &	state_on_node,
		ObjexxFCL::FArray1D_int &	best_state_on_node,
		core::PackerEnergy &	best_energy,
		int	num_cycles
	)