#include <ElectrostaticComplementarityMetric.hh>

Inheritance diagram for core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric:

Public Member Functions
	ElectrostaticComplementarityMetric ()

	~ElectrostaticComplementarityMetric () override=default

SimpleMetricOP	clone () const override

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

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

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

void	ignore_radius (Real ignore_radius)

void	interface_trim_radius (Real interface_trim_radius)

void	partially_solvated (bool partially_solvated)

void	residue_selector1 (select::residue_selector::ResidueSelectorCOP const &sel)

void	residue_selector2 (select::residue_selector::ResidueSelectorCOP const &sel)

void	jump_id (Size jump)

void	report_all_ec (bool report)

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

std::map< std::string, core::Real >	calculate (pose::Pose const &pose) const override
	Calculate the metric. More...

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

	~CompositeRealMetric () override

	CompositeRealMetric (CompositeRealMetric const &other)

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 SimpleMetricData cache in the pose. labeled as out_label. More...

std::map< std::string, 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...

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 Member Functions
void	setup_from_selectors (pose::Pose const &pose, scoring::sc::ElectrostaticComplementarityCalculator &ecc) const
	Uses residue selectors to set up the ShapeComplementarityCalculator. More...

Private Attributes
Real	ignore_radius_

Real	interface_trim_radius_

bool	partially_solvated_

Size	jump_id_

bool	report_all_ec_

select::residue_selector::ResidueSelectorCOP	selector1_

select::residue_selector::ResidueSelectorCOP	selector2_

Constructor & Destructor Documentation

core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::ElectrostaticComplementarityMetric ( )

Referenced by clone().

core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::~ElectrostaticComplementarityMetric ( )

overridedefault

Member Function Documentation

std::map< std::string, core::Real > core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::calculate ( pose::Pose const & pose ) const

overridevirtual

Calculate the metric.

Return by value as this function can not STORE the result, it only calculates. Store the result in the pose by using the apply method, which calls this method and stores the result in the pose as ExtraScoreValues.

Implements core::simple_metrics::CompositeRealMetric.

SimpleMetricOP core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::clone ( ) const

inlineoverridevirtual

Implements core::simple_metrics::CompositeRealMetric.

References ElectrostaticComplementarityMetric().

utility::vector1< std::string > core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::get_metric_names ( ) const

overridevirtual

Get the metric name(s) that this Metric will calculate.

Implements core::simple_metrics::CompositeRealMetric.

References report_all_ec_.

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::ignore_radius ( Real ignore_radius )

inline

References ignore_radius(), and ignore_radius_.

Referenced by ignore_radius(), and parse_my_tag().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::interface_trim_radius ( Real interface_trim_radius )

inline

References interface_trim_radius(), and interface_trim_radius_.

Referenced by interface_trim_radius(), and parse_my_tag().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::jump_id ( Size jump )

inline

References jump_id_.

Referenced by parse_my_tag().

std::string core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::metric ( ) const

overridevirtual

Name of the metric.

Implements core::simple_metrics::CompositeRealMetric.

std::string core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::name ( ) const

overridevirtual

Name of the class.

Implements core::simple_metrics::CompositeRealMetric.

References name_static().

std::string core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::name_static ( )

static

Name of the class for creator.

Referenced by core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetricCreator::keyname(), name(), and provide_xml_schema().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::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::CompositeRealMetric.

References core::select::residue_selector::get_residue_selector(), ignore_radius(), interface_trim_radius(), jump_id(), core::simple_metrics::SimpleMetric::parse_base_tag(), partially_solvated(), report_all_ec(), residue_selector1(), and residue_selector2().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::partially_solvated ( bool partially_solvated )

inline

References partially_solvated(), and partially_solvated_.

Referenced by parse_my_tag(), and partially_solvated().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References core::scoring::sc::ElectrostaticComplementarityDefaults::IGNORE_RADIUS, core::scoring::sc::ElectrostaticComplementarityDefaults::INTERFACE_TRIM_RADIUS, name_static(), core::scoring::sc::ElectrostaticComplementarityDefaults::PARTIALLY_SOLVATED, core::id::to_string(), and core::simple_metrics::xsd_simple_metric_type_definition_w_attributes().

Referenced by core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetricCreator::provide_xml_schema().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::report_all_ec ( bool report )

inline

References report_all_ec_.

Referenced by parse_my_tag().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::residue_selector1 ( select::residue_selector::ResidueSelectorCOP const & sel )

inline

References selector1_.

Referenced by parse_my_tag().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::residue_selector2 ( select::residue_selector::ResidueSelectorCOP const & sel )

inline

References selector2_.

Referenced by parse_my_tag().

void core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::setup_from_selectors	(	pose::Pose const &	pose,
		scoring::sc::ElectrostaticComplementarityCalculator &	ecc
	)		const

private

Uses residue selectors to set up the ShapeComplementarityCalculator.

Parameters

[in]	pose	Pose to be analyzed
[out]	scc	Initialized, empty ShapeComplementarityCalculator, to which pose residues are added

References core::scoring::sc::ElectrostaticComplementarityCalculator::AddResidue(), selector1_, selector2_, core::pose::Pose::size(), and tr().

Referenced by calculate().

Member Data Documentation

Real core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::ignore_radius_

private

Referenced by calculate(), and ignore_radius().

Real core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::interface_trim_radius_

private

Referenced by calculate(), and interface_trim_radius().

Size core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::jump_id_

private

Referenced by calculate(), and jump_id().

bool core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::partially_solvated_

private

Referenced by calculate(), and partially_solvated().

bool core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::report_all_ec_

private

Referenced by calculate(), get_metric_names(), and report_all_ec().

select::residue_selector::ResidueSelectorCOP core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::selector1_

private

Referenced by calculate(), residue_selector1(), and setup_from_selectors().

select::residue_selector::ResidueSelectorCOP core::simple_metrics::composite_metrics::ElectrostaticComplementarityMetric::selector2_

private

Referenced by calculate(), residue_selector2(), and setup_from_selectors().

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

src/core/simple_metrics/composite_metrics/ElectrostaticComplementarityMetric.hh
src/core/simple_metrics/composite_metrics/ElectrostaticComplementarityMetric.cc

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation