A simple metric that writes out all the constraints in a pose or sub-region of a pose, in a format matching the (non-enzdes) constraints file format. More...

#include <ConstraintsMetric.hh>

Inheritance diagram for protocols::analysis::simple_metrics::ConstraintsMetric:

[legend]

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

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

std::string	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...

void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const override
	This simple metric is unpublished. It returns Vikram K. Mulligan as its author. 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	set_residue_selector (core::select::residue_selector::ResidueSelectorCOP selector_in)
	Set the residue selector. Use nullptr to clear the residue selector. More...

core::select::residue_selector::ResidueSelectorCOP	residue_selector () const
	Get the residue selector. More...

Public Member Functions inherited from core::simple_metrics::StringMetric
	StringMetric ()

	~StringMetric () override

	StringMetric (StringMetric 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 pose as a score. labeled as out_label. More...

std::string	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 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 Member Functions
bool	selected_residue_included_in_cst (core::scoring::constraints::Constraint const &cst, core::select::residue_selector::ResidueSubset const &residue_selection) const
	Of the residues that a particular constraint acts on, do any lie in the selected residues? More...

Private Attributes
core::select::residue_selector::ResidueSelectorCOP	residue_selector_
	A residue selector. If provided, those constraints that involve at least one residue in the selection are written out. If not provided, all constraints in the pose are written out. More...

Detailed Description

A simple metric that writes out all the constraints in a pose or sub-region of a pose, in a format matching the (non-enzdes) constraints file format.

Author: Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Constructor & Destructor Documentation

◆ ConstraintsMetric()

protocols::analysis::simple_metrics::ConstraintsMetric::ConstraintsMetric ( )

Constructors ///.

Default constructor

◆ ~ConstraintsMetric()

protocols::analysis::simple_metrics::ConstraintsMetric::~ConstraintsMetric ( )

override

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

Member Function Documentation

◆ calculate()

std::string protocols::analysis::simple_metrics::ConstraintsMetric::calculate ( core::pose::Pose const & pose ) const

overridevirtual

Metric Methods ///.

Calculate the metric.

Implements core::simple_metrics::StringMetric.

References core::pose::Pose::constraint_set(), residue_selector_, selected_residue_included_in_cst(), and core::pose::Pose::total_residue().

◆ clone()

core::simple_metrics::SimpleMetricOP protocols::analysis::simple_metrics::ConstraintsMetric::clone ( ) const

overridevirtual

Implements core::simple_metrics::StringMetric.

◆ metric()

std::string protocols::analysis::simple_metrics::ConstraintsMetric::metric ( ) const

overridevirtual

Name of the metric.

Implements core::simple_metrics::StringMetric.

◆ name()

std::string protocols::analysis::simple_metrics::ConstraintsMetric::name ( ) const

overridevirtual

Name of the class.

Implements core::simple_metrics::StringMetric.

References name_static().

◆ name_static()

std::string protocols::analysis::simple_metrics::ConstraintsMetric::name_static ( )

static

Name of the class for creator.

Referenced by protocols::analysis::simple_metrics::ConstraintsMetricCreator::keyname(), name(), and provide_xml_schema().

◆ parse_my_tag()

void protocols::analysis::simple_metrics::ConstraintsMetric::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::StringMetric.

References core::simple_metrics::SimpleMetric::parse_base_tag(), core::select::residue_selector::parse_residue_selector(), and set_residue_selector().

◆ provide_citation_info()

void protocols::analysis::simple_metrics::ConstraintsMetric::provide_citation_info ( basic::citation_manager::CitationCollectionList & citations ) const

overridevirtual

This simple metric is unpublished. It returns Vikram K. Mulligan as its author.

Reimplemented from core::simple_metrics::SimpleMetric.

◆ provide_xml_schema()

void protocols::analysis::simple_metrics::ConstraintsMetric::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References core::select::residue_selector::attributes_for_parse_residue_selector(), name_static(), and core::simple_metrics::xsd_simple_metric_type_definition_w_attributes().

Referenced by protocols::analysis::simple_metrics::ConstraintsMetricCreator::provide_xml_schema().

◆ residue_selector()

core::select::residue_selector::ResidueSelectorCOP protocols::analysis::simple_metrics::ConstraintsMetric::residue_selector ( ) const

inline

Get the residue selector.

References residue_selector_.

◆ selected_residue_included_in_cst()

bool protocols::analysis::simple_metrics::ConstraintsMetric::selected_residue_included_in_cst	(	core::scoring::constraints::Constraint const &	cst,
		core::select::residue_selector::ResidueSubset const &	residue_selection
	)		const

private

Of the residues that a particular constraint acts on, do any lie in the selected residues?

References core::scoring::constraints::Constraint::residues(), and core::scoring::constraints::Constraint::type().

Referenced by calculate().

◆ set_residue_selector()

void protocols::analysis::simple_metrics::ConstraintsMetric::set_residue_selector ( core::select::residue_selector::ResidueSelectorCOP selector_in )

Set the residue selector. Use nullptr to clear the residue selector.

Does not clone the input residue selector, but stores the const owning pointer directly.

References residue_selector_.

Referenced by parse_my_tag().

Member Data Documentation

◆ residue_selector_

core::select::residue_selector::ResidueSelectorCOP protocols::analysis::simple_metrics::ConstraintsMetric::residue_selector_

private

A residue selector. If provided, those constraints that involve at least one residue in the selection are written out. If not provided, all constraints in the pose are written out.

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

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

src/protocols/analysis/simple_metrics/ConstraintsMetric.hh
src/protocols/analysis/simple_metrics/ConstraintsMetric.cc

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ConstraintsMetric()

◆ ~ConstraintsMetric()

Member Function Documentation

◆ calculate()

◆ clone()

◆ metric()

◆ name()

◆ name_static()

◆ parse_my_tag()

◆ provide_citation_info()

◆ provide_xml_schema()

◆ residue_selector()

◆ selected_residue_included_in_cst()

◆ set_residue_selector()

Member Data Documentation

◆ residue_selector_