A metric to report/calculate all of the energies of a scorefunction that are not 0 or the delta of each energy between another input pose. More...

#include <CompositeEnergyMetric.hh>

Inheritance diagram for core::simple_metrics::composite_metrics::CompositeEnergyMetric:

[legend]

Public Member Functions
	CompositeEnergyMetric ()
	Constructors ///. More...

	CompositeEnergyMetric (select::residue_selector::ResidueSelectorCOP selector)

	CompositeEnergyMetric (select::residue_selector::ResidueSelectorCOP selector, scoring::ScoreFunctionCOP scorefxn)

	~CompositeEnergyMetric () override
	Destructor (important for properly forward-declaring smart-pointer members) More...

std::map< std::string, core::Real >	calculate (core::pose::Pose const &pose) const override
	Metric Methods ///. More...

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	set_scorefunction (scoring::ScoreFunctionCOP scorefxn)
	Set a scorefunction. Will use default Rosetta scorefunction if not set. More...

void	set_residue_selector (select::residue_selector::ResidueSelectorCOP residue_selector)
	Set a residue selector to each energy term for the subset of residues. More...

void	set_comparison_pose (core::pose::PoseCOP pose)
	Set a pose into to calculate/report delta of total energy. (apply_pose - comparison_pose) 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::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...

virtual void	apply (std::string const &out_label, pose::Pose &pose, bool override_existing_data=false) const=0
	Calculate the metric and add it to the Score, which is output into a scorefile - labeled as `label` Must be implemented by derived classes. More...

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...

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
select::residue_selector::ResidueSelectorCOP	residue_selector_ = nullptr

scoring::ScoreFunctionCOP	scorefxn_ = nullptr

pose::PoseCOP	ref_pose_ = nullptr

Detailed Description

A metric to report/calculate all of the energies of a scorefunction that are not 0 or the delta of each energy between another input pose.

Constructor & Destructor Documentation

◆ CompositeEnergyMetric() [1/3]

core::simple_metrics::composite_metrics::CompositeEnergyMetric::CompositeEnergyMetric ( )

Constructors ///.

Default constructor

◆ CompositeEnergyMetric() [2/3]

core::simple_metrics::composite_metrics::CompositeEnergyMetric::CompositeEnergyMetric ( select::residue_selector::ResidueSelectorCOP selector )

References set_residue_selector().

◆ CompositeEnergyMetric() [3/3]

core::simple_metrics::composite_metrics::CompositeEnergyMetric::CompositeEnergyMetric	(	select::residue_selector::ResidueSelectorCOP	selector,
		scoring::ScoreFunctionCOP	scorefxn
	)

References set_residue_selector(), and set_scorefunction().

◆ ~CompositeEnergyMetric()

core::simple_metrics::composite_metrics::CompositeEnergyMetric::~CompositeEnergyMetric ( )

override

Destructor (important for properly forward-declaring smart-pointer members)

Member Function Documentation

◆ calculate()

std::map< std::string, core::Real > core::simple_metrics::composite_metrics::CompositeEnergyMetric::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.

Implements core::simple_metrics::CompositeRealMetric.

References core::pose::Pose::energies(), core::select::get_residues_from_subset(), core::scoring::get_score_function(), core::scoring::n_score_types, core::scoring::name_from_score_type(), ref_pose_, residue_selector_, core::scoring::Energies::residue_total_energies(), scorefxn_, and core::scoring::Energies::total_energies().

◆ clone()

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

overridevirtual

Implements core::simple_metrics::CompositeRealMetric.

◆ get_metric_names()

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

overridevirtual

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

Implements core::simple_metrics::CompositeRealMetric.

References core::scoring::get_score_function(), core::scoring::name_from_score_type(), and scorefxn_.

◆ metric()

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

overridevirtual

Name of the metric.

Implements core::simple_metrics::CompositeRealMetric.

◆ name()

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

overridevirtual

Name of the class.

Implements core::simple_metrics::CompositeRealMetric.

References name_static().

◆ name_static()

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

static

Name of the class for creator.

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

◆ parse_my_tag()

void core::simple_metrics::composite_metrics::CompositeEnergyMetric::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::simple_metrics::SimpleMetric::parse_base_tag(), core::select::residue_selector::parse_residue_selector(), core::scoring::parse_score_function(), ref_pose_, core::pose::saved_native_pose(), core::pose::saved_reference_pose(), set_residue_selector(), set_scorefunction(), and TR().

◆ provide_xml_schema()

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

static

References core::scoring::attributes_for_get_score_function_name(), core::select::residue_selector::attributes_for_parse_residue_selector(), core::pose::attributes_for_saved_reference_pose(), name_static(), and core::simple_metrics::xsd_simple_metric_type_definition_w_attributes().

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

◆ set_comparison_pose()

void core::simple_metrics::composite_metrics::CompositeEnergyMetric::set_comparison_pose ( core::pose::PoseCOP pose )

Set a pose into to calculate/report delta of total energy. (apply_pose - comparison_pose)

References ref_pose_.

◆ set_residue_selector()

void core::simple_metrics::composite_metrics::CompositeEnergyMetric::set_residue_selector ( select::residue_selector::ResidueSelectorCOP residue_selector )

Set a residue selector to each energy term for the subset of residues.

References residue_selector_.

Referenced by CompositeEnergyMetric(), and parse_my_tag().

◆ set_scorefunction()

void core::simple_metrics::composite_metrics::CompositeEnergyMetric::set_scorefunction ( scoring::ScoreFunctionCOP scorefxn )

Set a scorefunction. Will use default Rosetta scorefunction if not set.

References scorefxn_.

Referenced by CompositeEnergyMetric(), and parse_my_tag().

Member Data Documentation

◆ ref_pose_

pose::PoseCOP core::simple_metrics::composite_metrics::CompositeEnergyMetric::ref_pose_ = nullptr

private

Referenced by calculate(), parse_my_tag(), and set_comparison_pose().

◆ residue_selector_

select::residue_selector::ResidueSelectorCOP core::simple_metrics::composite_metrics::CompositeEnergyMetric::residue_selector_ = nullptr

private

Referenced by calculate(), and set_residue_selector().

◆ scorefxn_

scoring::ScoreFunctionCOP core::simple_metrics::composite_metrics::CompositeEnergyMetric::scorefxn_ = nullptr

private

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

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

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

Public Member Functions

Static Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ CompositeEnergyMetric() [1/3]

◆ CompositeEnergyMetric() [2/3]

◆ CompositeEnergyMetric() [3/3]

◆ ~CompositeEnergyMetric()

Member Function Documentation

◆ calculate()

◆ clone()

◆ get_metric_names()

◆ metric()

◆ name()

◆ name_static()

◆ parse_my_tag()

◆ provide_xml_schema()

◆ set_comparison_pose()

◆ set_residue_selector()

◆ set_scorefunction()

Member Data Documentation

◆ ref_pose_

◆ residue_selector_

◆ scorefxn_