A metric to report the total energy of the system or the delta total energy between another input pose. More...

#include <TotalEnergyMetric.hh>

Inheritance diagram for core::simple_metrics::metrics::TotalEnergyMetric:

[legend]

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

	TotalEnergyMetric (core::select::residue_selector::ResidueSelectorCOP selector)

	TotalEnergyMetric (core::select::residue_selector::ResidueSelectorCOP selector, core::scoring::ScoreFunctionCOP scorefxn)

	TotalEnergyMetric (TotalEnergyMetric const &src)
	Copy constructor (not needed unless you need deep copies) More...

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

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

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

void	set_residue_selector (core::select::residue_selector::ResidueSelectorCOP residue_selector)
	Set a residue selector to calculate total energy of a 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	set_scoretype (scoring::ScoreType scoretype)
	Set a specific scoretype to report Default is total_score. More...

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

void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const override
	Provide the citation. More...

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...

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...

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::scoring::ScoreFunctionCOP	scorefxn_ = nullptr

core::select::residue_selector::ResidueSelectorCOP	residue_selector_ = nullptr

core::pose::PoseCOP	ref_pose_ = nullptr

scoring::ScoreType	scoretype_ = scoring::total_score

Detailed Description

A metric to report the total energy of the system or the delta total energy between another input pose.

Constructor & Destructor Documentation

◆ TotalEnergyMetric() [1/4]

core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric ( )

Constructors ///.

Default constructor

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

◆ TotalEnergyMetric() [2/4]

core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric ( core::select::residue_selector::ResidueSelectorCOP selector )

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

◆ TotalEnergyMetric() [3/4]

core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric	(	core::select::residue_selector::ResidueSelectorCOP	selector,
		core::scoring::ScoreFunctionCOP	scorefxn
	)

References set_residue_selector(), and set_scorefunction().

◆ TotalEnergyMetric() [4/4]

core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric ( TotalEnergyMetric const & src )

default

Copy constructor (not needed unless you need deep copies)

Copy constructor.

◆ ~TotalEnergyMetric()

core::simple_metrics::metrics::TotalEnergyMetric::~TotalEnergyMetric ( )

override

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

Member Function Documentation

◆ calculate()

core::Real core::simple_metrics::metrics::TotalEnergyMetric::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::simple_metrics::per_residue_metrics::PerResidueEnergyMetric::calculate(), core::pose::Pose::energies(), ref_pose_, residue_selector_, protocols::hybridization::score, scorefxn_, scoretype_, core::simple_metrics::PerResidueRealMetric::set_residue_selector(), core::simple_metrics::per_residue_metrics::PerResidueEnergyMetric::set_scorefunction(), core::simple_metrics::per_residue_metrics::PerResidueEnergyMetric::set_scoretype(), core::scoring::Energies::total_energies_weighted(), and core::scoring::total_score.

◆ clone()

core::simple_metrics::SimpleMetricOP core::simple_metrics::metrics::TotalEnergyMetric::clone ( ) const

overridevirtual

Implements core::simple_metrics::RealMetric.

◆ metric()

std::string core::simple_metrics::metrics::TotalEnergyMetric::metric ( ) const

overridevirtual

Name of the metric.

Implements core::simple_metrics::RealMetric.

◆ name()

std::string core::simple_metrics::metrics::TotalEnergyMetric::name ( ) const

overridevirtual

Name of the class.

Implements core::simple_metrics::RealMetric.

References name_static().

Referenced by provide_citation_info().

◆ name_static()

std::string core::simple_metrics::metrics::TotalEnergyMetric::name_static ( )

static

Name of the class for creator.

Referenced by core::simple_metrics::metrics::TotalEnergyMetricCreator::keyname(), name(), and provide_xml_schema().

◆ parse_my_tag()

void core::simple_metrics::metrics::TotalEnergyMetric::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::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(), core::scoring::score_type_from_name(), set_residue_selector(), set_scorefunction(), set_scoretype(), and TR().

◆ provide_citation_info()

void core::simple_metrics::metrics::TotalEnergyMetric::provide_citation_info ( basic::citation_manager::CitationCollectionList & citations ) const

overridevirtual

Provide the citation.

Reimplemented from core::simple_metrics::SimpleMetric.

References name(), residue_selector_, and scorefxn_.

Referenced by protocols::trRosetta_protocols::movers::trRosettaProtocolMover::provide_citation_info().

◆ provide_xml_schema()

void core::simple_metrics::metrics::TotalEnergyMetric::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::metrics::TotalEnergyMetricCreator::provide_xml_schema().

◆ set_comparison_pose()

void core::simple_metrics::metrics::TotalEnergyMetric::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::metrics::TotalEnergyMetric::set_residue_selector ( core::select::residue_selector::ResidueSelectorCOP residue_selector )

Set a residue selector to calculate total energy of a subset of residues.

References residue_selector_.

Referenced by parse_my_tag(), and TotalEnergyMetric().

◆ set_scorefunction()

void core::simple_metrics::metrics::TotalEnergyMetric::set_scorefunction ( core::scoring::ScoreFunctionCOP scorefxn )

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

References scorefxn_.

Referenced by parse_my_tag(), and TotalEnergyMetric().

◆ set_scoretype()

void core::simple_metrics::metrics::TotalEnergyMetric::set_scoretype ( scoring::ScoreType scoretype )

Set a specific scoretype to report Default is total_score.

References scoretype_.

Referenced by parse_my_tag().

Member Data Documentation

◆ ref_pose_

core::pose::PoseCOP core::simple_metrics::metrics::TotalEnergyMetric::ref_pose_ = nullptr

private

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

◆ residue_selector_

core::select::residue_selector::ResidueSelectorCOP core::simple_metrics::metrics::TotalEnergyMetric::residue_selector_ = nullptr

private

Referenced by calculate(), provide_citation_info(), and set_residue_selector().

◆ scorefxn_

core::scoring::ScoreFunctionCOP core::simple_metrics::metrics::TotalEnergyMetric::scorefxn_ = nullptr

private

Referenced by calculate(), provide_citation_info(), set_scorefunction(), and TotalEnergyMetric().

◆ scoretype_

scoring::ScoreType core::simple_metrics::metrics::TotalEnergyMetric::scoretype_ = scoring::total_score

private

Referenced by calculate(), and set_scoretype().

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

src/core/simple_metrics/metrics/TotalEnergyMetric.hh
src/core/simple_metrics/metrics/TotalEnergyMetric.cc

Public Member Functions

Static Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ TotalEnergyMetric() [1/4]

◆ TotalEnergyMetric() [2/4]

◆ TotalEnergyMetric() [3/4]

◆ TotalEnergyMetric() [4/4]

◆ ~TotalEnergyMetric()

Member Function Documentation

◆ calculate()

◆ clone()

◆ metric()

◆ name()

◆ name_static()

◆ parse_my_tag()

◆ provide_citation_info()

◆ provide_xml_schema()

◆ set_comparison_pose()

◆ set_residue_selector()

◆ set_scorefunction()

◆ set_scoretype()

Member Data Documentation

◆ ref_pose_

◆ residue_selector_

◆ scorefxn_

◆ scoretype_