A metric to report the SapScore of a pose. More...

#include <SapScoreMetric.hh>

Inheritance diagram for core::pack::guidance_scoreterms::sap::SapScoreMetric:

Public Member Functions
	SapScoreMetric (core::select::residue_selector::ResidueSelectorCOP score_selector=utility::pointer::make_shared< core::select::residue_selector::TrueResidueSelector >(), core::select::residue_selector::ResidueSelectorCOP sap_calculate_selector=nullptr, core::select::residue_selector::ResidueSelectorCOP sasa_selector=nullptr)
	Constructors ///. More...

	SapScoreMetric (SapScoreMetric const &src)

	~SapScoreMetric () override

SapScoreMetric &	operator= (SapScoreMetric const &ot)

core::Real	calculate (core::pose::Pose const &pose) const override
	Metric Methods ///. More...

void	set_score_selector (core::select::residue_selector::ResidueSelectorCOP const &selector)

void	set_sap_calculate_selector (core::select::residue_selector::ResidueSelectorCOP const &selector)

void	set_sasa_selector (core::select::residue_selector::ResidueSelectorCOP const &selector)

std::string	name () const override
	Name of the class. More...

std::string	metric () const override
	Name of the metric. More...

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
	called by parse_my_tag – should not be used directly More...

core::simple_metrics::SimpleMetricOP	clone () const override

Public Member Functions inherited from core::simple_metrics::RealMetric
	RealMetric ()

	~RealMetric () override

	RealMetric (RealMetric const &other)

RealMetric &	operator= (RealMetric const &)

void	apply (std::string const &out_label, pose::Pose &pose, bool override_existing_data=false) const override
	Calculate the metric and add it to the pose as a score. labeled as out_label. More...

core::Real	cached_calculate (pose::Pose const &pose, bool use_cache, std::string prefix="", std::string suffix="", bool fail_on_missing_cache=true) const
	Grab the data from the pose if it exists or calculate the metric. More...

utility::vector1< std::string >	get_metric_names () const override
	Get the metric name(s) that this Metric will calculate. More...

Public Member Functions inherited from core::simple_metrics::SimpleMetric
	SimpleMetric (std::string const &simple_metric_type)

	~SimpleMetric () override

	SimpleMetric (SimpleMetric const &other)

SimpleMetric &	operator= (SimpleMetric const &)

void	apply (pose::Pose &pose, std::string const &prefix="", std::string const &suffix="", bool override_existing_data=false) const
	Calculate the metric and add it to the Score, which is output into a scorefile - labeled as prefix+metric+suffix. More...

void	set_custom_type (std::string const &custom_type)

std::string	get_custom_type () const
	Additional setting to prefix/suffix. More...

virtual void	parse_base_tag (utility::tag::TagCOP tag)
	Parse the base class tag. Keep required interface for parse_my_tag. More...

std::string	simple_metric_type () const

std::string	get_final_sm_type () const
	Get the final name of this metric including its simple_metric_type_ name and any set custom type. More...

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	name_static ()
	Name of the class for creator. More...

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

Static Public Member Functions inherited from core::simple_metrics::SimpleMetric
static utility::tag::XMLSchemaComplexTypeGeneratorOP	complex_type_generator_for_simple_metric (utility::tag::XMLSchemaDefinition &)

Private Attributes
core::select::residue_selector::ResidueSelectorCOP	score_selector_

core::select::residue_selector::ResidueSelectorCOP	sap_calculate_selector_

core::select::residue_selector::ResidueSelectorCOP	sasa_selector_

Detailed Description

A metric to report the SapScore of a pose.

Constructor & Destructor Documentation

core::pack::guidance_scoreterms::sap::SapScoreMetric::SapScoreMetric	(	core::select::residue_selector::ResidueSelectorCOP	score_selector = `utility::pointer::make_shared<core::select::residue_selector::TrueResidueSelector>()`,
		core::select::residue_selector::ResidueSelectorCOP	sap_calculate_selector = `nullptr`,
		core::select::residue_selector::ResidueSelectorCOP	sasa_selector = `nullptr`
	)

Constructors ///.

References set_sap_calculate_selector(), set_sasa_selector(), and set_score_selector().

core::pack::guidance_scoreterms::sap::SapScoreMetric::SapScoreMetric ( SapScoreMetric const & src )

core::pack::guidance_scoreterms::sap::SapScoreMetric::~SapScoreMetric ( )

override

Member Function Documentation

core::Real core::pack::guidance_scoreterms::sap::SapScoreMetric::calculate ( core::pose::Pose const & pose ) const

overridevirtual

Metric Methods ///.

Defined in RealMetric:

Calculate the metric and add it to the pose as a score. labeled as prefix+metric+suffix.

Score is added through setExtraScorePose and is output into the score tables/file at pose output. Calculate the metric. Returns the total score from the scorefunction or the total score of each residue in the residue selector.

If a comparison pose is given, will calculate the delta between them (pose - comparison_pose).

Implements core::simple_metrics::RealMetric.

References core::pack::guidance_scoreterms::sap::calculate_sap(), sap_calculate_selector_, sasa_selector_, and score_selector_.

core::simple_metrics::SimpleMetricOP core::pack::guidance_scoreterms::sap::SapScoreMetric::clone ( ) const

overridevirtual

Implements core::simple_metrics::RealMetric.

std::string core::pack::guidance_scoreterms::sap::SapScoreMetric::metric ( ) const

overridevirtual

Name of the metric.

Implements core::simple_metrics::RealMetric.

std::string core::pack::guidance_scoreterms::sap::SapScoreMetric::name ( ) const

overridevirtual

Name of the class.

Implements core::simple_metrics::RealMetric.

References name_static().

std::string core::pack::guidance_scoreterms::sap::SapScoreMetric::name_static ( )

static

Name of the class for creator.

Referenced by core::pack::guidance_scoreterms::sap::SapScoreMetricCreator::keyname(), name(), and provide_xml_schema().

SapScoreMetric & core::pack::guidance_scoreterms::sap::SapScoreMetric::operator= ( SapScoreMetric const & ot )

References core::simple_metrics::RealMetric::operator=(), sap_calculate_selector_, sasa_selector_, score_selector_, set_sap_calculate_selector(), set_sasa_selector(), and set_score_selector().

void core::pack::guidance_scoreterms::sap::SapScoreMetric::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data
	)

overridevirtual

called by parse_my_tag – should not be used directly

Implements core::simple_metrics::RealMetric.

References core::select::residue_selector::parse_residue_selector(), set_sap_calculate_selector(), set_sasa_selector(), and set_score_selector().

void core::pack::guidance_scoreterms::sap::SapScoreMetric::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References name_static(), and core::simple_metrics::xsd_simple_metric_type_definition_w_attributes().

Referenced by core::pack::guidance_scoreterms::sap::SapScoreMetricCreator::provide_xml_schema().

void core::pack::guidance_scoreterms::sap::SapScoreMetric::set_sap_calculate_selector ( core::select::residue_selector::ResidueSelectorCOP const & selector )

References sap_calculate_selector_.

Referenced by operator=(), parse_my_tag(), and SapScoreMetric().

void core::pack::guidance_scoreterms::sap::SapScoreMetric::set_sasa_selector ( core::select::residue_selector::ResidueSelectorCOP const & selector )

References sasa_selector_.

Referenced by operator=(), parse_my_tag(), and SapScoreMetric().

void core::pack::guidance_scoreterms::sap::SapScoreMetric::set_score_selector ( core::select::residue_selector::ResidueSelectorCOP const & selector )

References score_selector_.

Referenced by operator=(), parse_my_tag(), and SapScoreMetric().