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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:
Inheritance graph
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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 bool filter_provides_citation_info () const
 Does this filter provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool filter_is_unpublished () const
 Does this filter indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. 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 ( )
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
protocols::filters::FilterOP protocols::docking::DockingHighResFilter::fresh_instance ( ) const
inlineoverridevirtual
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
core::Real protocols::docking::DockingHighResFilter::score_margin_
private
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().


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