protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction Class Reference

RDFBinaryOrbitalFunction returns 1 for various orbital pairs and 0 otherwise. More...

#include <StandardRDFFunctions.hh>

Inheritance diagram for protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction:

Public Member Functions
	RDFBinaryOrbitalFunction ()
	~RDFBinaryOrbitalFunction () override
void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map) override
	parse tags for RDFOrbitalFunction tag More...
RDFResultList	operator() (AtomPairData const &atom_data) override
	compute binary hbond status for atom pair More...
void	preamble (core::pose::Pose &pose) override
	update residue neighbors and cache current pose More...
Public Member Functions inherited from protocols::ligand_docking::rdf::RDFBase
	RDFBase (std::string const &name)
	~RDFBase () override
void	add_function_name (std::string const &name)
	add a function name to the list More...
utility::vector1< std::string >	get_function_names ()
	get a list of all the function names which will be present in RDFResultList after operator() is called More...

Static Public Member Functions
static std::string	class_name ()
static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)

Private Attributes
core::pose::PoseAP	pose_

Additional Inherited Members
Public Types inherited from protocols::ligand_docking::rdf::RDFBase
enum	FunctionSign { LigandPlusProteinMinus, LigandMinusProteinPlus, SameSign }
	an enum of the possible states that a signed RDF can have More...

Detailed Description

RDFBinaryOrbitalFunction returns 1 for various orbital pairs and 0 otherwise.

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::RDFBinaryOrbitalFunction

(

)

References protocols::ligand_docking::rdf::RDFBase::add_function_name().

protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::~RDFBinaryOrbitalFunction ( )

overridedefault

Member Function Documentation

std::string protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::class_name ( )

static

Referenced by provide_xml_schema(), and protocols::ligand_docking::rdf::RDFBinaryOrbitalFunctionCreator::type_name().

RDFResultList protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::operator() ( AtomPairData const &  atom_data )

overridevirtual

compute binary hbond status for atom pair

Implements protocols::ligand_docking::rdf::RDFBase.

References core::chemical::ResidueType::atom_type(), core::id::AtomID::atomno(), core::conformation::Residue::bonded_orbitals(), protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id, core::chemical::orbitals::OrbitalType::name(), core::chemical::AtomType::name(), core::conformation::Residue::orbital_type(), pose_, protocols::ligand_docking::rdf::AtomPairData::protein_atom_id, core::id::AtomID::rsd(), and core::conformation::Residue::type().

void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::parse_my_tag ( utility::tag::TagCOP  tag, basic::datacache::DataMap &  data_map  )

overridevirtual

parse tags for RDFOrbitalFunction tag

Implements protocols::ligand_docking::rdf::RDFBase.

void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::preamble ( core::pose::Pose &  pose )

overridevirtual

update residue neighbors and cache current pose

Reimplemented from protocols::ligand_docking::rdf::RDFBase.

References core::pose::Pose::get_self_ptr(), and pose_.

void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd )

static

References class_name(), and protocols::ligand_docking::rdf::RDFFunctionFactory::xsd_type_definition_w_attributes().

Referenced by protocols::ligand_docking::rdf::RDFBinaryOrbitalFunctionCreator::provide_xml_schema().

Member Data Documentation

core::pose::PoseAP protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::pose_

private

Referenced by operator()(), and preamble().

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

• src/protocols/ligand_docking/rdf/StandardRDFFunctions.hh
• src/protocols/ligand_docking/rdf/StandardRDFFunctions.cc