BacksideHbondFinderMover Class Reference

Inheritance diagram for BacksideHbondFinderMover:

Public Member Functions
	BacksideHbondFinderMover ()
	BacksideHbondFinderMover (BacksideHbondFinderMover const &other)
	~BacksideHbondFinderMover () override
protocols::moves::MoverOP	clone () const override
protocols::moves::MoverOP	fresh_instance () const override
void	mutate_residue (core::pose::Pose &pose, core::Size res_position, std::string target_res_name, bool)
void	apply (core::pose::Pose &pose) override
std::string	get_name () const override
core::Real	get_atom_sasa_cutoff () const
void	set_atom_sasa_cutoff (core::Size cutoff)
core::Real	get_neighbor_distance_cutoff () const
void	set_neighbor_distance_cutoff (core::Real cutoff)
void	check_for_hbonds (core::pose::Pose &pose, core::Size his_resnum, core::Size test_resnum, utility::fixedsizearray1< core::Real, 5 > const &bb_angles, std::string res_to_mutate, std::set< local::HbondInfo > &backside_hbond_res)

Private Attributes
core::Size	atom_sasa_cutoff_
core::Real	neighbor_distance_cutoff_
core::scoring::ScoreFunctionOP	scorefxn_
std::set< core::Size >	off_limits_residues_
core::scoring::methods::EnergyMethodOP	vdw_energy_
core::scoring::hbonds::HBondEnergyOP	hbond_

Constructor & Destructor Documentation

BacksideHbondFinderMover::BacksideHbondFinderMover

(

)

References local::atom_sasa_cutoff, atom_sasa_cutoff_, hbond_, local::neighbor_distance_cutoff, neighbor_distance_cutoff_, off_limits_residues_, basic::options::option, options, scorefxn_, and vdw_energy_.

BacksideHbondFinderMover::BacksideHbondFinderMover

(

BacksideHbondFinderMover const &

other

)

BacksideHbondFinderMover::~BacksideHbondFinderMover ( )

override

Member Function Documentation

void BacksideHbondFinderMover::apply ( core::pose::Pose &  pose )

override

References utility::vectorL< SSize, T, A >::at(), atom_sasa_cutoff_, base_name(), check_for_hbonds(), local::HbondInfo::chi_angles, basic::Tracer::Debug, utility::pointer::dynamic_pointer_cast(), utility::graph::UEVertex< V, E >::edge_exists(), hbond_, local::HbondInfo::hbond_score, test.T150_PyMOL_Integration::i, mutate_residue(), neighbor_distance_cutoff_, off_limits_residues_, demo.D010_Pose_structure::pose, local::HbondInfo::residue_type, local::HbondInfo::resnum, clean_pdb_keep_ligand::resnum, scorefxn_, TR, and vdw_energy_.

Referenced by pyrosetta.distributed.tasks.rosetta_scripts.BaseRosettaScriptsTask::execute().

void BacksideHbondFinderMover::check_for_hbonds	(	core::pose::Pose &	pose,
		core::Size	his_resnum,
		core::Size	test_resnum,
		utility::fixedsizearray1< core::Real, 5 > const &	bb_angles,
		std::string	res_to_mutate,
		std::set< local::HbondInfo > &	backside_hbond_res
	)

References utility::pointer::dynamic_pointer_cast(), test.T200_Scoring::emap, hbond_, mutate_residue(), off_limits_residues_, demo.D010_Pose_structure::pose, scorefxn_, TR, and vdw_energy_.

Referenced by apply().

protocols::moves::MoverOP BacksideHbondFinderMover::clone ( ) const

override

protocols::moves::MoverOP BacksideHbondFinderMover::fresh_instance ( ) const

override

core::Real BacksideHbondFinderMover::get_atom_sasa_cutoff ( ) const

inline

References atom_sasa_cutoff_.

std::string BacksideHbondFinderMover::get_name ( ) const

override

core::Real BacksideHbondFinderMover::get_neighbor_distance_cutoff ( ) const

inline

References neighbor_distance_cutoff_.

void BacksideHbondFinderMover::mutate_residue	(	core::pose::Pose &	pose,
		core::Size	res_position,
		std::string	target_res_name,
		bool	only_dihedrals
	)

References basic::Tracer::Debug, and TR.

Referenced by apply(), and check_for_hbonds().

void BacksideHbondFinderMover::set_atom_sasa_cutoff ( core::Size  cutoff )

inline

References atom_sasa_cutoff_, and basic::options::OptionKeys::cp::cutoff.

void BacksideHbondFinderMover::set_neighbor_distance_cutoff ( core::Real  cutoff )

inline

References basic::options::OptionKeys::cp::cutoff, and neighbor_distance_cutoff_.

Member Data Documentation

core::Size BacksideHbondFinderMover::atom_sasa_cutoff_

private

Referenced by apply(), BacksideHbondFinderMover(), get_atom_sasa_cutoff(), and set_atom_sasa_cutoff().

core::scoring::hbonds::HBondEnergyOP BacksideHbondFinderMover::hbond_

private

Referenced by apply(), BacksideHbondFinderMover(), and check_for_hbonds().

core::Real BacksideHbondFinderMover::neighbor_distance_cutoff_

private

Referenced by apply(), BacksideHbondFinderMover(), get_neighbor_distance_cutoff(), and set_neighbor_distance_cutoff().

std::set< core::Size > BacksideHbondFinderMover::off_limits_residues_

private

Referenced by apply(), BacksideHbondFinderMover(), and check_for_hbonds().

core::scoring::ScoreFunctionOP BacksideHbondFinderMover::scorefxn_

private

Referenced by apply(), BacksideHbondFinderMover(), and check_for_hbonds().

core::scoring::methods::EnergyMethodOP BacksideHbondFinderMover::vdw_energy_

private

Referenced by apply(), BacksideHbondFinderMover(), and check_for_hbonds().

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

• src/apps/public/sewing/ligand_sewing_tools/backside_hbond_finder.cc