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

#include <FlexbbSimAnnealer.hh>

Public Types
typedef core::pack::annealer::SimAnnealerBase	parent
typedef core::Size	Size
typedef core::PackerEnergy	PackerEnergy

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)
virtual	~FlexbbSimAnnealer ()
void	run ()

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

Private Member Functions
	FlexbbSimAnnealer (const FlexbbSimAnnealer &rhs)

Private Attributes
interaction_graph::FlexbbInteractionGraphOP	ig_
rotamer_set::FlexbbRotamerSetsCOP	rotsets_

Member Typedef Documentation

typedef core::PackerEnergy protocols::flexpack::annealer::FlexbbSimAnnealer::PackerEnergy

typedef core::pack::annealer::SimAnnealerBase protocols::flexpack::annealer::FlexbbSimAnnealer::parent

typedef core::Size protocols::flexpack::annealer::FlexbbSimAnnealer::Size

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 ( )

virtual

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, Size  num_changing_nodes  ) const

protected

References pass_metropolis().

Referenced by run().

core::Size protocols::flexpack::annealer::FlexbbSimAnnealer::pick_a_rotamer ( Size  outercycle, Size  innercycle, Size  cycle_number, utility::vector1< Size > &  accessible_state_list  ) const

protected

References numeric::random::random_permutation(), and numeric::random::RandomGenerator::uniform().

Referenced by run().

void protocols::flexpack::annealer::FlexbbSimAnnealer::run

(

)

The FlexbbSimAnnealer operates with three submodes: mvsc_only : same as the fixbb mode, only consider moving the side chains mvbb_only : no movement with the side chain, but only move the backbone both_sc_and bb:default mode would be a combination of move side chain and backbone fragments

References fixbb_substitutions_scale, ig_, inner_iteration_scale, nn, option, outer_iteration_scale, pass_metropolis(), pass_metropolis_multiple_nodes_changing(), pick_a_rotamer(), pure_movebb_substitutions_scale, rotsets_, rotsub_movebb_substitutions_scale, temperature, and user.

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().

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

• src/protocols/flexpack/annealer/FlexbbSimAnnealer.hh
• src/protocols/flexpack/annealer/FlexbbSimAnnealer.cc