A utility metric to output a string of selected residues from a residue selector as a pymol selection. More...

#include <SelectedResiduesPyMOLMetric.hh>

Inheritance diagram for core::simple_metrics::metrics::SelectedResiduesPyMOLMetric:

[legend]

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

	SelectedResiduesPyMOLMetric (select::residue_selector::ResidueSelectorCOP selector)

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

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

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

void	set_residue_selector (select::residue_selector::ResidueSelectorCOP selector)
	Set the required Residue Selector. 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	set_use_rosetta_numbering (bool const setting)
	Set whether we use Rosetta numbering in the output. More...

bool	use_rosetta_numbering () const
	Get whether we use Rosetta numbering in the output. More...

void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const override
	Provide the citation. 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 Attributes
select::residue_selector::ResidueSelectorCOP	selector_ = nullptr

bool	use_rosetta_numbering_ = false
	By default, we use the PDB numbering in the output. If this is true, we use Rosetta numbering. More...

Detailed Description

A utility metric to output a string of selected residues from a residue selector as a pymol selection.

Constructor & Destructor Documentation

◆ SelectedResiduesPyMOLMetric() [1/3]

core::simple_metrics::metrics::SelectedResiduesPyMOLMetric::SelectedResiduesPyMOLMetric ( )

Constructors ///.

Default constructor

◆ SelectedResiduesPyMOLMetric() [2/3]

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

References set_residue_selector().

◆ SelectedResiduesPyMOLMetric() [3/3]

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

Copy constructor (not needed unless you need deep copies)

Copy constructor.

References selector_.

◆ ~SelectedResiduesPyMOLMetric()

core::simple_metrics::metrics::SelectedResiduesPyMOLMetric::~SelectedResiduesPyMOLMetric ( )

override

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

Member Function Documentation

◆ calculate()

std::string core::simple_metrics::metrics::SelectedResiduesPyMOLMetric::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.

Output the selected residues froms a ResidueSelector as a PyMol selection string.

Implements core::simple_metrics::StringMetric.

References core::pose::Pose::chain(), core::pose::get_chain_from_chain_id(), core::simple_metrics::SimpleMetric::get_custom_type(), core::select::get_residues_from_subset(), core::pose::Pose::pdb_info(), selector_, core::id::to_string(), and use_rosetta_numbering().

◆ clone()

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

overridevirtual

Implements core::simple_metrics::StringMetric.

◆ metric()

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

overridevirtual

Name of the metric.

Implements core::simple_metrics::StringMetric.

◆ name()

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

overridevirtual

Name of the class.

Implements core::simple_metrics::StringMetric.

References name_static().

Referenced by provide_citation_info().

◆ name_static()

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

static

Name of the class for creator.

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

◆ parse_my_tag()

void core::simple_metrics::metrics::SelectedResiduesPyMOLMetric::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(), set_residue_selector(), set_use_rosetta_numbering(), and use_rosetta_numbering().

◆ provide_citation_info()

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

overridevirtual

Provide the citation.

Reimplemented from core::simple_metrics::SimpleMetric.

References name(), and selector_.