#include <ElectrostaticSimilarityMetric.hh>

Inheritance diagram for core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric:

Public Member Functions
	ElectrostaticSimilarityMetric ()
	default constructor More...

	~ElectrostaticSimilarityMetric () 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	partially_solvated (bool partially_solvated)

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

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

void	report_all_es (bool report)

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
	parse xml More...

std::map< std::string, core::Real >	calculate (pose::Pose const &pose) const override
	Compute the overall electrostatic similarity of two surfaces. 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::ElectrostaticSimilarityCalculator &esc) const
	Uses residue selectors to set up the ElectrostaticSimilarityCalculator. More...

Private Attributes
bool	partially_solvated_

bool	report_all_es_

core::pose::PoseCOP	reference_pose_

select::residue_selector::ResidueSelectorCOP	selector1_

select::residue_selector::ResidueSelectorCOP	selector2_

Constructor & Destructor Documentation

core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::ElectrostaticSimilarityMetric ( )

default constructor

Referenced by clone().

core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::~ElectrostaticSimilarityMetric ( )

overridedefault

Member Function Documentation

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

overridevirtual

Compute the overall electrostatic similarity of two surfaces.

Implements core::simple_metrics::CompositeRealMetric.

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

inlineoverridevirtual

Implements core::simple_metrics::CompositeRealMetric.

References ElectrostaticSimilarityMetric().

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

overridevirtual

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

Implements core::simple_metrics::CompositeRealMetric.

References report_all_es_.

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

overridevirtual

Name of the metric.

Implements core::simple_metrics::CompositeRealMetric.

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

overridevirtual

Name of the class.

Implements core::simple_metrics::CompositeRealMetric.

References name_static().

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

static

Name of the class for creator.

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

void core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data
	)

overridevirtual

parse xml

Implements core::simple_metrics::CompositeRealMetric.

References core::select::residue_selector::get_residue_selector(), core::simple_metrics::SimpleMetric::parse_base_tag(), partially_solvated(), reference_pose_, report_all_es(), residue_selector1(), residue_selector2(), core::pose::saved_native_pose(), core::pose::saved_reference_pose(), and tr().

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

static

References 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::ElectrostaticSimilarityMetricCreator::provide_xml_schema().

void core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::report_all_es ( bool report )

inline

References report_all_es_.

Referenced by parse_my_tag().

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

inline

References selector1_.

Referenced by parse_my_tag().

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

inline

References selector2_.

Referenced by parse_my_tag().

void core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::setup_from_selectors	(	pose::Pose const &	pose,
		scoring::sc::ElectrostaticSimilarityCalculator &	esc
	)		const

private

Uses residue selectors to set up the ElectrostaticSimilarityCalculator.

Parameters

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

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

Member Data Documentation

bool core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::partially_solvated_

private

Referenced by calculate(), and partially_solvated().

core::pose::PoseCOP core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::reference_pose_

private

Referenced by calculate(), and parse_my_tag().

bool core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::report_all_es_

private

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

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

private

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

select::residue_selector::ResidueSelectorCOP core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::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/ElectrostaticSimilarityMetric.hh
src/core/simple_metrics/composite_metrics/ElectrostaticSimilarityMetric.cc

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation