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protocols::residue_selectors::LigandMetalContactSelector Class Reference

This residue selector takes a selector or residue number of a ligand and returns any residues in contact with metal atoms in the ligand. More...

#include <LigandMetalContactSelector.hh>

Inheritance diagram for protocols::residue_selectors::LigandMetalContactSelector:
Inheritance graph
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Public Types

typedef
core::select::residue_selector::ResidueSelectorOP 
ResidueSelectorOP
 
typedef
core::select::residue_selector::ResidueSubset 
ResidueSubset
 

Public Member Functions

 LigandMetalContactSelector ()
 Constructor. More...
 
core::select::residue_selector::ResidueSelectorOP clone () const override
 Clone operator. More...
 
ResidueSubset apply (core::pose::Pose const &pose) const override
 "Apply" function. More...
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &datamap) override
 XML parse. More...
 
std::string get_name () const override
 Get the mover class name. More...
 
std::string get_resnum_string () const
 
void set_resnum_string (std::string const &)
 
core::select::residue_selector::ResidueSelectorCOP get_input_set_selector () const
 
void set_input_set_selector (core::select::residue_selector::ResidueSelectorCOP)
 
bool get_using_a_resselect () const
 
void set_using_a_resselect (bool)
 
core::Real get_dist_cutoff_multiplier () const
 
void set_dist_cutoff_multiplier (core::Real const)
 
- Public Member Functions inherited from core::select::residue_selector::ResidueSelector
 ResidueSelector ()
 Constructor. More...
 
 ~ResidueSelector () override
 Destructor. More...
 
virtual bool residue_selector_provides_citation_info () const
 Does this residue selector 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 residue_selector_is_unpublished () const
 Does this residue selector indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)?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 class_name ()
 Get the mover class name. More...
 
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
 Provide XSD information, enabling mechanical validation of input XML. More...
 

Private Member Functions

void calculate_ligand_resnums (core::pose::Pose const &, std::set< core::Size > &) const
 

Private Attributes

std::string resnum_string_ =""
 
core::select::residue_selector::ResidueSelectorCOP input_set_selector_ = nullptr
 
bool using_a_resselect_ =false
 
core::Real dist_cutoff_multiplier_ =1.0
 

Detailed Description

This residue selector takes a selector or residue number of a ligand and returns any residues in contact with metal atoms in the ligand.

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::residue_selectors::LigandMetalContactSelector::LigandMetalContactSelector ( )

Constructor.

Member Function Documentation

LigandMetalContactSelector::ResidueSubset protocols::residue_selectors::LigandMetalContactSelector::apply ( core::pose::Pose const &  pose) const
overridevirtual

"Apply" function.

Given the pose, generate a vector of bools with entries for every residue in the pose indicating whether each residue is selected ("true") or not ("false").

Implements core::select::residue_selector::ResidueSelector.

References calculate_ligand_resnums(), dist_cutoff_multiplier_, core::util::find_metalbinding_atoms_for_complex(), core::scoring::pair, core::pose::Pose::total_residue(), and protocols::residue_selectors::TR().

void protocols::residue_selectors::LigandMetalContactSelector::calculate_ligand_resnums ( core::pose::Pose const &  pose,
std::set< core::Size > &  input_set 
) const
private
std::string protocols::residue_selectors::LigandMetalContactSelector::class_name ( )
static
core::select::residue_selector::ResidueSelectorOP protocols::residue_selectors::LigandMetalContactSelector::clone ( ) const
overridevirtual

Clone operator.

Clone function.

Copy the current object (creating the copy on the heap) and return an owning pointer to the copy. All ResidueSelectors must implement this.

Copy this object and return owning pointer to the copy (created on the heap).

Implements core::select::residue_selector::ResidueSelector.

core::Real protocols::residue_selectors::LigandMetalContactSelector::get_dist_cutoff_multiplier ( ) const
core::select::residue_selector::ResidueSelectorCOP protocols::residue_selectors::LigandMetalContactSelector::get_input_set_selector ( ) const

References input_set_selector_.

std::string protocols::residue_selectors::LigandMetalContactSelector::get_name ( ) const
overridevirtual

Get the mover class name.

Implements core::select::residue_selector::ResidueSelector.

References class_name().

std::string protocols::residue_selectors::LigandMetalContactSelector::get_resnum_string ( ) const

References resnum_string_.

bool protocols::residue_selectors::LigandMetalContactSelector::get_using_a_resselect ( ) const

References using_a_resselect_.

void protocols::residue_selectors::LigandMetalContactSelector::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  datamap 
)
overridevirtual
void protocols::residue_selectors::LigandMetalContactSelector::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::residue_selectors::LigandMetalContactSelector::set_dist_cutoff_multiplier ( core::Real const  new_d_c_m)
void protocols::residue_selectors::LigandMetalContactSelector::set_input_set_selector ( core::select::residue_selector::ResidueSelectorCOP  rs)

References input_set_selector_, and using_a_resselect_.

Referenced by parse_my_tag().

void protocols::residue_selectors::LigandMetalContactSelector::set_resnum_string ( std::string const &  input_string)

References resnum_string_, and using_a_resselect_.

Referenced by parse_my_tag().

void protocols::residue_selectors::LigandMetalContactSelector::set_using_a_resselect ( bool  new_bool)

References using_a_resselect_.

Member Data Documentation

core::Real protocols::residue_selectors::LigandMetalContactSelector::dist_cutoff_multiplier_ =1.0
private
core::select::residue_selector::ResidueSelectorCOP protocols::residue_selectors::LigandMetalContactSelector::input_set_selector_ = nullptr
private
std::string protocols::residue_selectors::LigandMetalContactSelector::resnum_string_ =""
private
bool protocols::residue_selectors::LigandMetalContactSelector::using_a_resselect_ =false
private

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