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, protocols::filters::Filters_map const &filters, protocols::moves::Movers_map const &movers, core::pose::Pose const &pose) 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 (Filter 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 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...

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

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

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

overridedefault

Member Function Documentation

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().

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

static

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

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

overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

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

References core::scoring::hbonds::HBondSet::atom_hbonds(), core::conformation::Residue::atom_index(), core::conformation::Conformation::atom_tree(), core::pose::Pose::conformation(), core::scoring::hbonds::fill_hbond_set(), get_hb_e_cutoff(), get_n_partners(), get_scorefxn(), get_target_atom_name(), get_target_residue(), core::scoring::rna::chemical_shift::is_polar_hydrogen(), core::scoring::hbonds::HBondSet::nhbonds(), core::pose::parse_resnum(), core::pose::Pose::residue(), and protocols::simple_filters::TR().

Referenced by apply(), and report_sm().

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

overridevirtual

required in the context of the parser/scripting scheme

Implements protocols::filters::Filter.

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

References hb_e_cutoff_.

Referenced by compute().

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

References n_partners_.

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

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

References scorefxn_.

Referenced by compute().

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

References target_atom_name_.

Referenced by compute(), and parse_my_tag().

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

References target_residue_.

Referenced by compute(), and parse_my_tag().

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

overridevirtual

Reimplemented from protocols::filters::Filter.

References class_name().

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

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().

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().

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.

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().

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

References hb_e_cutoff_.

Referenced by parse_my_tag().

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

References n_partners_.

Referenced by parse_my_tag().

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

References scorefxn_.

Referenced by parse_my_tag().

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

References target_atom_name_.

Referenced by parse_my_tag().

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

References target_residue_.

Referenced by parse_my_tag().

Member Data Documentation

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

private

Referenced by get_hb_e_cutoff(), and set_hb_e_cutoff().

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

private

Referenced by get_n_partners(), and set_n_partners().

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

private

Referenced by get_scorefxn(), and set_scorefxn().

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

private

Referenced by get_target_atom_name(), and set_target_atom_name().

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

Member Function Documentation

Member Data Documentation