returns true if the number of hbonding partners to a particular residue exceeds a certain value This filter is useful in conjunction with DesignMinimizeHbonds class More...

#include <HbondsToAtomFilter.hh>

Inheritance diagram for protocols::protein_interface_design::filters::HbondsToAtomFilter:

[legend]

Public Types
typedef core::Real	Real

typedef core::Size	Size

Public Member Functions
	HbondsToAtomFilter ()

	HbondsToAtomFilter (std::string const &resnum, core::Size const partners, Real const energy_cutoff=-0.5, bool const backbone=false, bool const sidechain=true)

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

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

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

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

	~HbondsToAtomFilter () override

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override
	Called by FilterFactory when constructing new Filter. Takes care of the specific mover's parsing. More...

std::string	name () const override

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	resnum_

core::Size	partners_

Real	energy_cutoff_

std::string	atomdesg_

bool	backbone_

bool	sidechain_

bool	bb_bb_

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

Detailed Description

returns true if the number of hbonding partners to a particular residue exceeds a certain value This filter is useful in conjunction with DesignMinimizeHbonds class

Member Typedef Documentation

◆ Real

typedef core::Real protocols::protein_interface_design::filters::HbondsToAtomFilter::Real

◆ Size

typedef core::Size protocols::protein_interface_design::filters::HbondsToAtomFilter::Size

Constructor & Destructor Documentation

◆ HbondsToAtomFilter() [1/2]

protocols::protein_interface_design::filters::HbondsToAtomFilter::HbondsToAtomFilter ( )

inline

◆ HbondsToAtomFilter() [2/2]

protocols::protein_interface_design::filters::HbondsToAtomFilter::HbondsToAtomFilter	(	std::string const &	resnum,
		core::Size const	partners,
		Real const	energy_cutoff = `-0.5`,
		bool const	backbone = `false`,
		bool const	sidechain = `true`
	)

inline

References backbone_, energy_cutoff_, partners_, and sidechain_.

◆ ~HbondsToAtomFilter()

protocols::protein_interface_design::filters::HbondsToAtomFilter::~HbondsToAtomFilter ( )

overridedefault

Member Function Documentation

◆ apply()

bool protocols::protein_interface_design::filters::HbondsToAtomFilter::apply ( core::pose::Pose const & pose ) const

overridevirtual

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

Implements protocols::filters::Filter.

References core::scoring::TR().

◆ class_name()

std::string protocols::protein_interface_design::filters::HbondsToAtomFilter::class_name ( )

static

◆ clone()

protocols::filters::FilterOP protocols::protein_interface_design::filters::HbondsToAtomFilter::clone ( ) const

inlineoverridevirtual

Implements protocols::filters::Filter.

◆ compute()

core::Size protocols::protein_interface_design::filters::HbondsToAtomFilter::compute ( core::pose::Pose const & pose ) const

References core::conformation::Conformation::chain_begin(), core::pose::Pose::conformation(), core::scoring::get_score_function(), protocols::protein_interface_design::hbonded_atom(), core::pose::parse_resnum(), and core::pose::Pose::size().

◆ fresh_instance()

protocols::filters::FilterOP protocols::protein_interface_design::filters::HbondsToAtomFilter::fresh_instance ( ) const

inlineoverridevirtual

Implements protocols::filters::Filter.

◆ name()

std::string protocols::protein_interface_design::filters::HbondsToAtomFilter::name ( ) const

overridevirtual

Reimplemented from protocols::filters::Filter.

◆ parse_my_tag()

void protocols::protein_interface_design::filters::HbondsToAtomFilter::parse_my_tag	(	utility::tag::TagCOP	,
		basic::datacache::DataMap &
	)

overridevirtual

Called by FilterFactory when constructing new Filter. Takes care of the specific mover's parsing.

Reimplemented from protocols::filters::Filter.

References core::pose::get_resnum_string(), and core::scoring::TR().

◆ provide_xml_schema()

void protocols::protein_interface_design::filters::HbondsToAtomFilter::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

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

◆ report()

void protocols::protein_interface_design::filters::HbondsToAtomFilter::report	(	std::ostream &	out,
		core::pose::Pose const &	pose
	)		const

overridevirtual

Reimplemented from protocols::filters::Filter.

References core::conformation::membrane::out.

◆ report_sm()

core::Real protocols::protein_interface_design::filters::HbondsToAtomFilter::report_sm ( core::pose::Pose const & ) const

overridevirtual

used to report filter internals through a score or silent file

Reimplemented from protocols::filters::Filter.

Member Data Documentation

◆ atomdesg_

std::string protocols::protein_interface_design::filters::HbondsToAtomFilter::atomdesg_

private

◆ backbone_

bool protocols::protein_interface_design::filters::HbondsToAtomFilter::backbone_

private

Referenced by HbondsToAtomFilter().

◆ bb_bb_

bool protocols::protein_interface_design::filters::HbondsToAtomFilter::bb_bb_

private

◆ energy_cutoff_

Real protocols::protein_interface_design::filters::HbondsToAtomFilter::energy_cutoff_

private

Referenced by HbondsToAtomFilter().

◆ partners_

core::Size protocols::protein_interface_design::filters::HbondsToAtomFilter::partners_

private

Referenced by HbondsToAtomFilter().

◆ resnum_

std::string protocols::protein_interface_design::filters::HbondsToAtomFilter::resnum_

private

◆ sidechain_

bool protocols::protein_interface_design::filters::HbondsToAtomFilter::sidechain_

private

Referenced by HbondsToAtomFilter().

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

src/protocols/protein_interface_design/filters/HbondsToAtomFilter.hh
src/protocols/protein_interface_design/filters/HbondsToAtomFilter.cc

Public Types

Public Member Functions

Static Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Real

◆ Size

Constructor & Destructor Documentation

◆ HbondsToAtomFilter() [1/2]

◆ HbondsToAtomFilter() [2/2]

◆ ~HbondsToAtomFilter()

Member Function Documentation

◆ apply()

◆ class_name()

◆ clone()

◆ compute()

◆ fresh_instance()

◆ name()

◆ parse_my_tag()

◆ provide_xml_schema()

◆ report()

◆ report_sm()

Member Data Documentation

◆ atomdesg_

◆ backbone_

◆ bb_bb_

◆ energy_cutoff_

◆ partners_

◆ resnum_

◆ sidechain_