#include <EnergyPerResidueFilter.hh>

Public Member Functions
	EnergyPerResidueFilter ()

	EnergyPerResidueFilter (core::Size const resnum, core::scoring::ScoreFunctionCOP scorefxn, core::scoring::ScoreType const score_type, core::Real const threshold, bool const whole_interface=false, bool const whole_protein=false, bool const select_resnums=false, bool const select_around_resnums=false, core::Real aournd_shell=8.0, std::string string_resnums="", std::string string_around_resnums="", core::Size const rb_jump=1, core::Real const interface_distance_cutoff=8.0, bool const bb_bb=false)

	EnergyPerResidueFilter (EnergyPerResidueFilter const &init)

bool	apply (core::pose::Pose const &pose) const
	Returns true if the given pose passes the filter, false otherwise. More...

filters::FilterOP	clone () const

filters::FilterOP	fresh_instance () const

void	report (std::ostream &out, core::pose::Pose const &pose) const

core::Real	report_sm (core::pose::Pose const &pose) const
	used to report filter internals through a score or silent file More...

core::Real	compute (core::pose::Pose const &pose, core::Size const resid) const

core::Real	compute (core::pose::Pose const &pose) const

virtual	~EnergyPerResidueFilter ()

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &, filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &)

core::Size	resnum () const

core::scoring::ScoreFunctionOP	scorefxn () const

core::scoring::ScoreType	score_type () const

core::Real	threshold () const

bool	bb_bb () const

void	resnum (core::Size const rn)

void	scorefxn (core::scoring::ScoreFunctionOP scorefxn)

void	score_type (core::scoring::ScoreType score_type)

void	threshold (core::Real const th)

void	bb_bb (bool const b_b)

Public Member Functions inherited from protocols::filters::Filter
	Filter ()

	Filter (std::string const &)

	Filter (Filter const &)

virtual	~Filter ()

virtual std::string	get_type () const

std::string	get_user_defined_name () const

void	set_user_defined_name (std::string const &name)

virtual void	clear ()
	used to clear internal variables if needed. Using fresh_instance is preferred since it's a pure virtual More...

virtual void	apply (core::io::serialization::PipeMap &pmap)

virtual void	score (core::io::serialization::PipeMap &pmap)

virtual core::Real	score (core::pose::Pose &pose)

virtual void	parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks)

virtual std::string	name () const

Additional Inherited Members
Protected Attributes inherited from protocols::filters::Filter
std::string	scorename_

Constructor & Destructor Documentation

protocols::simple_filters::EnergyPerResidueFilter::EnergyPerResidueFilter ( )

inline

References filters.

Referenced by clone(), and fresh_instance().

protocols::simple_filters::EnergyPerResidueFilter::EnergyPerResidueFilter	(	core::Size const	resnum,
		core::scoring::ScoreFunctionCOP	scorefxn,
		core::scoring::ScoreType const	score_type,
		core::Real const	threshold,
		bool const	whole_interface = `false`,
		bool const	whole_protein = `false`,
		bool const	select_resnums = `false`,
		bool const	select_around_resnums = `false`,
		core::Real	aournd_shell = `8.0`,
		std::string	string_resnums = `""`,
		std::string	string_around_resnums = `""`,
		core::Size const	rb_jump = `1`,
		core::Real const	interface_distance_cutoff = `8.0`,
		bool const	bb_bb = `false`
	)

References filters, score_type_, scorefxn_, and total_score.

protocols::simple_filters::EnergyPerResidueFilter::EnergyPerResidueFilter ( EnergyPerResidueFilter const & init )

References core::scoring::ScoreFunction::clone(), and scorefxn_.

protocols::simple_filters::EnergyPerResidueFilter::~EnergyPerResidueFilter ( )

virtual

Member Function Documentation

bool protocols::simple_filters::EnergyPerResidueFilter::apply ( core::pose::Pose const & pose ) const

virtual

Returns true if the given pose passes the filter, false otherwise.

Implements protocols::filters::Filter.

References around_shell_, protocols::scoring::Interface::calculate(), compute(), distance(), protocols::scoring::Interface::distance(), core::pose::Pose::fold_tree(), core::pose::get_resnum_list(), interface_distance_cutoff_, protocols::scoring::Interface::is_interface(), core::conformation::Residue::is_protein(), core::conformation::Residue::name3(), name_from_score_type(), core::conformation::Residue::nbr_atom(), core::kinematics::FoldTree::partition_by_jump(), core::pose::Pose::pdb_info(), rb_jump_, core::pose::Pose::residue(), resnum_, score_type_, select_around_resnums_, select_resnums_, string_around_resnums_, string_resnums_, threshold_, core::pose::Pose::total_residue(), core::pose::Pose::update_residue_neighbors(), utility_exit_with_message, whole_interface_, and core::conformation::Residue::xyz().

Referenced by protocols::protein_interface_design::movers::PlaceSimultaneouslyMover::pair_sets_with_positions().

bool protocols::simple_filters::EnergyPerResidueFilter::bb_bb ( ) const

References bb_bb_.

void protocols::simple_filters::EnergyPerResidueFilter::bb_bb ( bool const b_b )

References bb_bb_.

filters::FilterOP protocols::simple_filters::EnergyPerResidueFilter::clone ( ) const

inlinevirtual

Implements protocols::filters::Filter.

References EnergyPerResidueFilter().

core::Real protocols::simple_filters::EnergyPerResidueFilter::compute	(	core::pose::Pose const &	pose,
		core::Size const	resid
	)		const

References bb_bb_, core::chemical::CENTROID, fa_atr, fa_rep, core::chemical::FA_STANDARD, interchain_env, interchain_vdw, protocols::filters::Filter::score(), score_type_, scorefxn_, core::util::switch_to_residue_type_set(), total_score, and weight.

Referenced by apply(), protocols::simple_filters::ResidueIEFilter::compute(), protocols::protein_interface_design::find_lowest_constraint_energy_residue(), report(), and report_sm().

core::Real protocols::simple_filters::EnergyPerResidueFilter::compute ( core::pose::Pose const & pose ) const

References bb_bb_, core::chemical::CENTROID, fa_atr, fa_rep, core::chemical::FA_STANDARD, interchain_env, interchain_vdw, resnum_, protocols::filters::Filter::score(), score_type_, scorefxn_, core::util::switch_to_residue_type_set(), total_score, and weight.

filters::FilterOP protocols::simple_filters::EnergyPerResidueFilter::fresh_instance ( ) const

inlinevirtual

Implements protocols::filters::Filter.

References EnergyPerResidueFilter().

void protocols::simple_filters::EnergyPerResidueFilter::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data,
		filters::Filters_map const &	,
		protocols::moves::Movers_map const &	,
		core::pose::Pose const &	pose
	)

virtual

Reimplemented from protocols::filters::Filter.

References core::scoring::ScoreFunction::clone(), protocols::rosetta_scripts::parse_score_function(), core::scoring::score_type_from_name(), and core::scoring::TR.

void protocols::simple_filters::EnergyPerResidueFilter::report	(	std::ostream &	out,
		core::pose::Pose const &	pose
	)		const

virtual

Reimplemented from protocols::filters::Filter.

References around_shell_, protocols::scoring::Interface::calculate(), compute(), distance(), protocols::scoring::Interface::distance(), core::pose::Pose::fold_tree(), core::pose::get_resnum_list(), interface_distance_cutoff_, protocols::scoring::Interface::is_interface(), core::conformation::Residue::is_protein(), core::conformation::Residue::name3(), name_from_score_type(), core::conformation::Residue::nbr_atom(), core::kinematics::FoldTree::partition_by_jump(), core::pose::Pose::pdb_info(), rb_jump_, core::pose::Pose::residue(), resnum_, score_type_, select_around_resnums_, select_resnums_, string_around_resnums_, string_resnums_, core::pose::Pose::total_residue(), core::pose::Pose::update_residue_neighbors(), utility_exit_with_message, whole_interface_, and core::conformation::Residue::xyz().

core::Real protocols::simple_filters::EnergyPerResidueFilter::report_sm ( core::pose::Pose const & ) const

virtual

used to report filter internals through a score or silent file

Reimplemented from protocols::filters::Filter.

References around_shell_, protocols::scoring::Interface::calculate(), compute(), distance(), protocols::scoring::Interface::distance(), core::pose::Pose::fold_tree(), core::pose::get_resnum_list(), interface_distance_cutoff_, protocols::scoring::Interface::is_interface(), core::conformation::Residue::is_protein(), name_from_score_type(), core::conformation::Residue::nbr_atom(), core::kinematics::FoldTree::partition_by_jump(), rb_jump_, core::pose::Pose::residue(), resnum_, score_type_, select_around_resnums_, select_resnums_, string_around_resnums_, string_resnums_, core::pose::Pose::total_residue(), core::pose::Pose::update_residue_neighbors(), utility_exit_with_message, whole_interface_, and core::conformation::Residue::xyz().

core::Size protocols::simple_filters::EnergyPerResidueFilter::resnum ( ) const

References resnum_.

void protocols::simple_filters::EnergyPerResidueFilter::resnum ( core::Size const rn )

References resnum_.

core::scoring::ScoreType protocols::simple_filters::EnergyPerResidueFilter::score_type ( ) const

References score_type_.

Referenced by score_type().

void protocols::simple_filters::EnergyPerResidueFilter::score_type ( core::scoring::ScoreType score_type )

References score_type(), and score_type_.

core::scoring::ScoreFunctionOP protocols::simple_filters::EnergyPerResidueFilter::scorefxn ( ) const

References scorefxn_.

Referenced by scorefxn().

void protocols::simple_filters::EnergyPerResidueFilter::scorefxn ( core::scoring::ScoreFunctionOP scorefxn )

References scorefxn(), and scorefxn_.

core::Real protocols::simple_filters::EnergyPerResidueFilter::threshold ( ) const

References threshold_.

void protocols::simple_filters::EnergyPerResidueFilter::threshold ( core::Real const th )

References threshold_.

Member Data Documentation

core::Real protocols::simple_filters::EnergyPerResidueFilter::around_shell_

private

Referenced by apply(), report(), and report_sm().

bool protocols::simple_filters::EnergyPerResidueFilter::bb_bb_

private

Referenced by bb_bb(), and compute().

core::Real protocols::simple_filters::EnergyPerResidueFilter::interface_distance_cutoff_

private

Referenced by apply(), report(), and report_sm().

core::Size protocols::simple_filters::EnergyPerResidueFilter::rb_jump_

private

Referenced by apply(), report(), and report_sm().

core::Size protocols::simple_filters::EnergyPerResidueFilter::resnum_

private

Referenced by apply(), compute(), report(), report_sm(), and resnum().

core::scoring::ScoreType protocols::simple_filters::EnergyPerResidueFilter::score_type_

private

Referenced by apply(), compute(), EnergyPerResidueFilter(), report(), report_sm(), and score_type().

core::scoring::ScoreFunctionOP protocols::simple_filters::EnergyPerResidueFilter::scorefxn_

private

Referenced by compute(), EnergyPerResidueFilter(), and scorefxn().

bool protocols::simple_filters::EnergyPerResidueFilter::select_around_resnums_

private

Referenced by apply(), report(), and report_sm().

bool protocols::simple_filters::EnergyPerResidueFilter::select_resnums_

private

Referenced by apply(), report(), and report_sm().

std::string protocols::simple_filters::EnergyPerResidueFilter::string_around_resnums_

private

Referenced by apply(), report(), and report_sm().

std::string protocols::simple_filters::EnergyPerResidueFilter::string_resnums_

private

Referenced by apply(), report(), and report_sm().

core::Real protocols::simple_filters::EnergyPerResidueFilter::threshold_

private

Referenced by apply(), and threshold().

bool protocols::simple_filters::EnergyPerResidueFilter::whole_interface_

private

Referenced by apply(), report(), and report_sm().

bool protocols::simple_filters::EnergyPerResidueFilter::whole_protein_

private

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

src/protocols/simple_filters/EnergyPerResidueFilter.hh
src/protocols/protein_interface_design/parse_filters.cc
src/protocols/simple_filters/EnergyPerResidueFilter.cc

Private Attributes
core::Size	resnum_

core::scoring::ScoreFunctionOP	scorefxn_

core::scoring::ScoreType	score_type_

core::Real	threshold_

bool	whole_interface_

bool	whole_protein_

bool	select_resnums_

bool	select_around_resnums_

std::string	string_resnums_

std::string	string_around_resnums_

core::Real	around_shell_

core::Size	rb_jump_

core::Real	interface_distance_cutoff_

bool	bb_bb_

Public Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation