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core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric Class Reference

#include <ElectrostaticSimilarityMetric.hh>

Inheritance diagram for core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric:
Inheritance graph
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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::Realcalculate (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::Realcached_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)
 
SimpleMetricoperator= (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
SimpleMetricOP core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::clone ( ) const
inlineoverridevirtual
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
void core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
void core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::partially_solvated ( bool  partially_solvated)
inline
void core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
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]posePose to be analyzed
[out]escInitialized, 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
select::residue_selector::ResidueSelectorCOP core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::selector1_
private
select::residue_selector::ResidueSelectorCOP core::simple_metrics::composite_metrics::ElectrostaticSimilarityMetric::selector2_
private

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