protocols::docking::DockingHighResFilter Class Reference

High-resolution (all-atom) filter for docking. Checks (1) total_score beats the cutoff given (2) interface_score must be negative. More...

#include <DockFilters.hh>

Inheritance diagram for protocols::docking::DockingHighResFilter:

Public Member Functions
	DockingHighResFilter ()
	DockingHighResFilter (const DockingHighResFilter &init)
	~DockingHighResFilter () override
void	set_score_margin (core::Real new_score_margin)
void	set_score_cutoff (core::Real new_cutoff)
void	set_moveable_jumps (DockJumps const &movable_jumps)
void	set_scorefunction (core::scoring::ScoreFunctionOP const scorefunction)
bool	apply (core::pose::Pose const &pose) const override
	Returns true if the given pose passes the filter, false otherwise. More...
protocols::filters::FilterOP	clone () const override
protocols::filters::FilterOP	fresh_instance () const override
Public Member Functions inherited from protocols::filters::Filter
	Filter ()
	Filter (std::string const &)
	Filter (Filter const &)
	~Filter () override
virtual void	report (std::ostream &, core::pose::Pose const &) const
virtual core::Real	report_sm (core::pose::Pose const &) const
	used to report filter internals through a score or silent file More...
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	parse_my_tag (utility::tag::TagCOP, basic::datacache::DataMap &)
	Called by FilterFactory when constructing new Filter. Takes care of the specific mover's parsing. More...
virtual core::Real	score (core::pose::Pose &pose)
virtual std::string	name () const
virtual void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const
	Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

Private Attributes
DockJumps	movable_jumps_
core::Real	score_margin_
core::scoring::ScoreFunctionOP	scorefunction_
	extra margin for passing filters for early in protocol More...
protocols::score_filters::ScoreCutoffFilterOP	scorefilter_
	ScoreFunction for evaluating interface_score //defaults to docking scorefxn. More...

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

Detailed Description

High-resolution (all-atom) filter for docking. Checks (1) total_score beats the cutoff given (2) interface_score must be negative.

/// ++ had: 1-score filter 2-fa_rep filter 3-interfaceE filter 4-chainbreak filter TTD: add these other filters

Constructor & Destructor Documentation

protocols::docking::DockingHighResFilter::DockingHighResFilter

(

)

References core::scoring::get_score_function(), movable_jumps_, score_margin_, scorefilter_, scorefunction_, and core::scoring::total_score.

protocols::docking::DockingHighResFilter::DockingHighResFilter ( const DockingHighResFilter &  init )

default

protocols::docking::DockingHighResFilter::~DockingHighResFilter ( )

overridedefault

Member Function Documentation

bool protocols::docking::DockingHighResFilter::apply ( core::pose::Pose const &  pose ) const

overridevirtual

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

Implements protocols::filters::Filter.

References protocols::docking::calc_interaction_energy(), movable_jumps_, scorefilter_, and scorefunction_.

protocols::filters::FilterOP protocols::docking::DockingHighResFilter::clone ( ) const

overridevirtual

Implements protocols::filters::Filter.

protocols::filters::FilterOP protocols::docking::DockingHighResFilter::fresh_instance ( ) const

inlineoverridevirtual

Implements protocols::filters::Filter.

void protocols::docking::DockingHighResFilter::set_moveable_jumps ( DockJumps const &  movable_jumps )

inline

References movable_jumps_.

void protocols::docking::DockingHighResFilter::set_score_cutoff ( core::Real  new_cutoff )

inline

References scorefilter_.

void protocols::docking::DockingHighResFilter::set_score_margin

(

core::Real

new_score_margin

)

References score_margin_, and scorefilter_.

void protocols::docking::DockingHighResFilter::set_scorefunction

(

core::scoring::ScoreFunctionOP const

scorefunction

)

References scorefunction_.

Member Data Documentation

DockJumps protocols::docking::DockingHighResFilter::movable_jumps_

private

Referenced by apply(), DockingHighResFilter(), and set_moveable_jumps().

core::Real protocols::docking::DockingHighResFilter::score_margin_

private

Referenced by DockingHighResFilter(), and set_score_margin().

protocols::score_filters::ScoreCutoffFilterOP protocols::docking::DockingHighResFilter::scorefilter_

private

ScoreFunction for evaluating interface_score //defaults to docking scorefxn.

Referenced by apply(), DockingHighResFilter(), set_score_cutoff(), and set_score_margin().

core::scoring::ScoreFunctionOP protocols::docking::DockingHighResFilter::scorefunction_

private

extra margin for passing filters for early in protocol

Referenced by apply(), DockingHighResFilter(), and set_scorefunction().

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

• src/protocols/docking/DockFilters.hh
• src/protocols/docking/DockFilters.cc