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core::simple_metrics::metrics::TotalEnergyMetric Class Reference

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:
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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)
 
RealMetricoperator= (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...
 
- 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...
 

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

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

Constructors ///.

Default constructor

core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric ( core::select::residue_selector::ResidueSelectorCOP  selector)
core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric ( core::select::residue_selector::ResidueSelectorCOP  selector,
core::scoring::ScoreFunctionCOP  scorefxn 
)
core::simple_metrics::metrics::TotalEnergyMetric::TotalEnergyMetric ( TotalEnergyMetric const &  src)
default

Copy constructor (not needed unless you need deep copies)

Copy constructor.

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

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

Member Function Documentation

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 ref_pose_, residue_selector_, scorefxn_, and scoretype_.

core::simple_metrics::SimpleMetricOP core::simple_metrics::metrics::TotalEnergyMetric::clone ( ) const
overridevirtual
std::string core::simple_metrics::metrics::TotalEnergyMetric::metric ( ) const
overridevirtual

Name of the metric.

Implements core::simple_metrics::RealMetric.

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().

std::string core::simple_metrics::metrics::TotalEnergyMetric::name_static ( )
static
void core::simple_metrics::metrics::TotalEnergyMetric::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
void core::simple_metrics::metrics::TotalEnergyMetric::provide_citation_info ( basic::citation_manager::CitationCollectionList &  citations) const
overridevirtual
void core::simple_metrics::metrics::TotalEnergyMetric::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
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_.

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().

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().

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

core::pose::PoseCOP core::simple_metrics::metrics::TotalEnergyMetric::ref_pose_ = nullptr
private
core::select::residue_selector::ResidueSelectorCOP core::simple_metrics::metrics::TotalEnergyMetric::residue_selector_ = nullptr
private
core::scoring::ScoreFunctionCOP core::simple_metrics::metrics::TotalEnergyMetric::scorefxn_ = nullptr
private
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: