Simple filter for detercting Hbonds to atom with energy < energy cutoff. More...

#include <SimpleHbondsToAtomFilter.hh>

Inheritance diagram for protocols::simple_filters::SimpleHbondsToAtomFilter:

Public Member Functions
	SimpleHbondsToAtomFilter ()

	~SimpleHbondsToAtomFilter () override

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

core::Real	report_sm (core::pose::Pose const &pose) const override
	required for reporting score values More...

void	report (std::ostream &os, core::pose::Pose const &pose) const override
	allows printing data to a stream More...

std::string const &	get_target_residue () const

void	set_target_residue (std::string const &target_residue)

core::Size	get_n_partners () const

void	set_n_partners (core::Size n_partners)

std::string	get_target_atom_name () const

void	set_target_atom_name (std::string atom_name)

core::scoring::ScoreFunctionOP	get_scorefxn () const

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

core::Real	get_hb_e_cutoff () const

void	set_hb_e_cutoff (core::Real hb_e_cutoff)

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

std::string	name () const override

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
	parse XML tag (to use this Filter in Rosetta Scripts) More...

protocols::filters::FilterOP	fresh_instance () const override
	required in the context of the parser/scripting scheme More...

protocols::filters::FilterOP	clone () const override
	required in the context of the parser/scripting scheme More...

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

	Filter (std::string const &)

	~Filter () override

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

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...

Static Public Member Functions
static std::string	class_name ()

static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)

Private Attributes
std::string	target_atom_name_

std::string	target_residue_

core::Size	n_partners_

core::scoring::ScoreFunctionOP	scorefxn_

core::Real	hb_e_cutoff_

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

Detailed Description

Simple filter for detercting Hbonds to atom with energy < energy cutoff.

Constructor & Destructor Documentation

◆ SimpleHbondsToAtomFilter()

protocols::simple_filters::SimpleHbondsToAtomFilter::SimpleHbondsToAtomFilter ( )

◆ ~SimpleHbondsToAtomFilter()

protocols::simple_filters::SimpleHbondsToAtomFilter::~SimpleHbondsToAtomFilter ( )

overridedefault

Member Function Documentation

◆ apply()

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

overridevirtual

returns true if the structure passes the filter, false otherwise

Implements protocols::filters::Filter.

References compute(), and get_n_partners().

◆ class_name()

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::class_name ( )

static

Referenced by protocols::simple_filters::SimpleHbondsToAtomFilterCreator::keyname(), name(), and provide_xml_schema().

◆ clone()

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

overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

◆ compute()

core::Size protocols::simple_filters::SimpleHbondsToAtomFilter::compute ( core::pose::Pose const & pose ) const

◆ fresh_instance()

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

overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

◆ get_hb_e_cutoff()

core::Real protocols::simple_filters::SimpleHbondsToAtomFilter::get_hb_e_cutoff ( ) const

References hb_e_cutoff_.

Referenced by compute().

◆ get_n_partners()

core::Size protocols::simple_filters::SimpleHbondsToAtomFilter::get_n_partners ( ) const

References n_partners_.

Referenced by apply(), compute(), and parse_my_tag().

◆ get_scorefxn()

core::scoring::ScoreFunctionOP protocols::simple_filters::SimpleHbondsToAtomFilter::get_scorefxn ( ) const

References scorefxn_.

Referenced by compute().

◆ get_target_atom_name()

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::get_target_atom_name ( ) const

References target_atom_name_.

Referenced by compute(), and parse_my_tag().

◆ get_target_residue()

std::string const & protocols::simple_filters::SimpleHbondsToAtomFilter::get_target_residue ( ) const

References target_residue_.

Referenced by compute(), and parse_my_tag().

◆ name()

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::name ( ) const

overridevirtual

Reimplemented from protocols::filters::Filter.

References class_name().

◆ parse_my_tag()

void protocols::simple_filters::SimpleHbondsToAtomFilter::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data
	)

overridevirtual

parse XML tag (to use this Filter in Rosetta Scripts)

Reimplemented from protocols::filters::Filter.

References get_n_partners(), core::pose::get_resnum_string(), get_target_atom_name(), get_target_residue(), core::scoring::parse_score_function(), set_hb_e_cutoff(), set_n_partners(), set_scorefxn(), set_target_atom_name(), set_target_residue(), and protocols::simple_filters::TR().

◆ provide_xml_schema()

void protocols::simple_filters::SimpleHbondsToAtomFilter::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References core::pose::attributes_for_get_resnum_string(), core::scoring::attributes_for_parse_score_function(), class_name(), and protocols::filters::xsd_type_definition_w_attributes().

Referenced by protocols::simple_filters::SimpleHbondsToAtomFilterCreator::provide_xml_schema().

◆ report()

void protocols::simple_filters::SimpleHbondsToAtomFilter::report	(	std::ostream &	os,
		core::pose::Pose const &	pose
	)		const

overridevirtual

allows printing data to a stream

Reimplemented from protocols::filters::Filter.

◆ report_sm()

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

overridevirtual

required for reporting score values

Reimplemented from protocols::filters::Filter.

References compute().

◆ set_hb_e_cutoff()

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_hb_e_cutoff ( core::Real hb_e_cutoff )

References hb_e_cutoff_.

Referenced by parse_my_tag().

◆ set_n_partners()

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_n_partners ( core::Size n_partners )

References n_partners_.

Referenced by parse_my_tag().

◆ set_scorefxn()

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_scorefxn ( core::scoring::ScoreFunctionOP scorefxn )

References scorefxn_.

Referenced by parse_my_tag().

◆ set_target_atom_name()

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_target_atom_name ( std::string atom_name )

References target_atom_name_.

Referenced by parse_my_tag().

◆ set_target_residue()

void protocols::simple_filters::SimpleHbondsToAtomFilter::set_target_residue ( std::string const & target_residue )

References target_residue_.

Referenced by parse_my_tag().

Member Data Documentation

◆ hb_e_cutoff_

core::Real protocols::simple_filters::SimpleHbondsToAtomFilter::hb_e_cutoff_

private

Referenced by get_hb_e_cutoff(), and set_hb_e_cutoff().

◆ n_partners_

core::Size protocols::simple_filters::SimpleHbondsToAtomFilter::n_partners_

private

Referenced by get_n_partners(), and set_n_partners().

◆ scorefxn_

core::scoring::ScoreFunctionOP protocols::simple_filters::SimpleHbondsToAtomFilter::scorefxn_

private

Referenced by get_scorefxn(), and set_scorefxn().

◆ target_atom_name_

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::target_atom_name_

private

Referenced by get_target_atom_name(), and set_target_atom_name().

◆ target_residue_

std::string protocols::simple_filters::SimpleHbondsToAtomFilter::target_residue_

private

Referenced by get_target_residue(), and set_target_residue().

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

src/protocols/simple_filters/SimpleHbondsToAtomFilter.hh
src/protocols/simple_filters/SimpleHbondsToAtomFilter.cc

Public Member Functions

Static Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SimpleHbondsToAtomFilter()

◆ ~SimpleHbondsToAtomFilter()

Member Function Documentation

◆ apply()

◆ class_name()

◆ clone()

◆ compute()

◆ fresh_instance()

◆ get_hb_e_cutoff()

◆ get_n_partners()

◆ get_scorefxn()

◆ get_target_atom_name()

◆ get_target_residue()

◆ name()

◆ parse_my_tag()

◆ provide_xml_schema()

◆ report()

◆ report_sm()

◆ set_hb_e_cutoff()

◆ set_n_partners()

◆ set_scorefxn()

◆ set_target_atom_name()

◆ set_target_residue()

Member Data Documentation

◆ hb_e_cutoff_

◆ n_partners_

◆ scorefxn_

◆ target_atom_name_

◆ target_residue_