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core::simple_metrics::composite_metrics::CompositeEnergyMetric Class Reference

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:
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Public Member Functions

 CompositeEnergyMetric ()
 Constructors ///. More...
 
 CompositeEnergyMetric (select::residue_selector::ResidueSelectorCOP selector)
 
 CompositeEnergyMetric (select::residue_selector::ResidueSelectorCOP selector, scoring::ScoreFunctionCOP scorefxn)
 
 CompositeEnergyMetric (CompositeEnergyMetric const &src)
 Copy constructor (not needed unless you need deep copies) More...
 
 ~CompositeEnergyMetric () override
 Destructor (important for properly forward-declaring smart-pointer members) More...
 
std::map< std::string, core::Realcalculate (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 (pose::Pose &pose, std::string prefix="", std::string suffix="", bool override_existing_data=false) const override
 Calculate the metric and add it to the SimpleMetricData cache in the pose. labeled as prefix+metric+suffix. 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)
 
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 bool simple_metric_provides_citation_info () const
 Does this simple metric provide information about how to cite it? More...
 
virtual utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const
 Provide the citation. More...
 
virtual bool simple_metric_is_unpublished () const
 Does this simple metric indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 
virtual utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const
 Provide a list of authors and their e-mail addresses, as strings. 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

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

Constructors ///.

Default constructor

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

Copy constructor (not needed unless you need deep copies)

Copy constructor.

References ref_pose_, residue_selector_, and scorefxn_.

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

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

Member Function Documentation

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().

core::simple_metrics::SimpleMetricOP core::simple_metrics::composite_metrics::CompositeEnergyMetric::clone ( ) const
overridevirtual
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_.

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

Name of the metric.

Implements core::simple_metrics::CompositeRealMetric.

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

Name of the class.

Implements core::simple_metrics::CompositeRealMetric.

References name_static().

std::string core::simple_metrics::composite_metrics::CompositeEnergyMetric::name_static ( )
static
void core::simple_metrics::composite_metrics::CompositeEnergyMetric::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
void core::simple_metrics::composite_metrics::CompositeEnergyMetric::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
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_.

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().

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

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

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