Rosetta: protocols::drug_design::RDKitMetricFilter Class Reference

Rosetta

#include <RDKitMetricFilter.hh>

Inheritance diagram for protocols::drug_design::RDKitMetricFilter:

Inheritance graph

[legend]

Public Member Functions
	RDKitMetricFilter ()

	RDKitMetricFilter (std::string const &residue, std::string const &metric_name, core::Real lower, core::Real upper)

void	residue (std::string const &residue)

std::string const &	residue () const

void	lower (core::Real lower)

core::Real	lower () const

void	upper (core::Real upper)

core::Real	upper () const

void	metric (std::string const &setting)

std::string const &	metric () const

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

filters::FilterOP	clone () const override

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

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...

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 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...

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

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

Private Attributes
std::string	residue_

std::string	metric_

core::Real	lower_threshold_

core::Real	upper_threshold_

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

Constructor & Destructor Documentation

◆ RDKitMetricFilter() [1/2]

protocols::drug_design::RDKitMetricFilter::RDKitMetricFilter ( )

inline

Referenced by clone(), and fresh_instance().

◆ RDKitMetricFilter() [2/2]

protocols::drug_design::RDKitMetricFilter::RDKitMetricFilter	(	std::string const &	residue,
		std::string const &	metric_name,
		core::Real	lower,
		core::Real	upper
	)

inline

References metric().

Member Function Documentation

◆ apply()

bool protocols::drug_design::RDKitMetricFilter::apply ( core::pose::Pose const & pose ) const

overridevirtual

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

Implements protocols::filters::Filter.

References compute(), lower_threshold_, metric_, residue_, protocols::drug_design::TR(), and upper_threshold_.

◆ class_name()

std::string protocols::drug_design::RDKitMetricFilter::class_name ( )

static

Referenced by protocols::drug_design::RDKitMetricFilterCreator::keyname(), and provide_xml_schema().

◆ clone()

filters::FilterOP protocols::drug_design::RDKitMetricFilter::clone ( ) const

inlineoverridevirtual

Implements protocols::filters::Filter.

References RDKitMetricFilter().

◆ compute()

core::Real protocols::drug_design::RDKitMetricFilter::compute ( core::pose::Pose const & pose ) const

References metric_, core::chemical::rdkit::RestypeToRDMol::Mol(), core::pose::parse_resnum(), core::chemical::rdkit::rdkit_metric(), core::pose::Pose::residue(), residue_, core::pose::Pose::total_residue(), protocols::drug_design::TR(), and core::conformation::Residue::type().

Referenced by apply(), report(), and report_sm().

◆ fresh_instance()

filters::FilterOP protocols::drug_design::RDKitMetricFilter::fresh_instance ( ) const

inlineoverridevirtual

Implements protocols::filters::Filter.

References RDKitMetricFilter().

◆ lower() [1/2]

core::Real protocols::drug_design::RDKitMetricFilter::lower ( ) const

inline

References lower_threshold_.

◆ lower() [2/2]

void protocols::drug_design::RDKitMetricFilter::lower ( core::Real lower )

inline

References lower(), and lower_threshold_.

Referenced by lower().

◆ metric() [1/2]

std::string const& protocols::drug_design::RDKitMetricFilter::metric ( ) const

inline

References metric_.

Referenced by parse_my_tag(), and RDKitMetricFilter().

◆ metric() [2/2]

void protocols::drug_design::RDKitMetricFilter::metric ( std::string const & setting )

References core::chemical::rdkit::get_metric_names(), metric_, and protocols::drug_design::TR().

◆ parse_my_tag()

void protocols::drug_design::RDKitMetricFilter::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 lower_threshold_, metric(), metric_, residue_, protocols::drug_design::TR(), and upper_threshold_.

◆ provide_xml_schema()

void protocols::drug_design::RDKitMetricFilter::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References class_name(), and protocols::filters::xsd_type_definition_w_attributes().

Referenced by protocols::drug_design::RDKitMetricFilterCreator::provide_xml_schema().

◆ report()

void protocols::drug_design::RDKitMetricFilter::report	(	std::ostream &	out,
		core::pose::Pose const &	pose
	)		const

overridevirtual

Reimplemented from protocols::filters::Filter.

References compute(), metric_, core::conformation::membrane::out, and residue_.

◆ report_sm()

core::Real protocols::drug_design::RDKitMetricFilter::report_sm ( core::pose::Pose const & ) const

overridevirtual

used to report filter internals through a score or silent file

Reimplemented from protocols::filters::Filter.

References compute().

◆ residue() [1/2]

std::string const& protocols::drug_design::RDKitMetricFilter::residue ( ) const

inline

References residue_.

◆ residue() [2/2]

void protocols::drug_design::RDKitMetricFilter::residue ( std::string const & residue )

inline

References residue(), and residue_.

Referenced by residue().

◆ upper() [1/2]

core::Real protocols::drug_design::RDKitMetricFilter::upper ( ) const

inline

References upper_threshold_.

◆ upper() [2/2]

void protocols::drug_design::RDKitMetricFilter::upper ( core::Real upper )

inline

References upper(), and upper_threshold_.

Referenced by upper().

Member Data Documentation

◆ lower_threshold_

core::Real protocols::drug_design::RDKitMetricFilter::lower_threshold_

private

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

◆ metric_

std::string protocols::drug_design::RDKitMetricFilter::metric_

private

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

◆ residue_

std::string protocols::drug_design::RDKitMetricFilter::residue_

private

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

◆ upper_threshold_

core::Real protocols::drug_design::RDKitMetricFilter::upper_threshold_

private

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

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

src/protocols/drug_design/RDKitMetricFilter.hh
src/protocols/drug_design/RDKitMetricFilter.cc