protocols::ligand_docking::rdf::RDFOrbitalFunction Class Reference

RDFOrbitalFunction computes the orbital score energies of a pair of atoms. More...

#include <StandardRDFFunctions.hh>

Inheritance diagram for protocols::ligand_docking::rdf::RDFOrbitalFunction:

Public Member Functions
	RDFOrbitalFunction ()
	~RDFOrbitalFunction () 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_
core::scoring::orbitals::OrbitalsScoreOP	orbital_score_

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

RDFOrbitalFunction computes the orbital score energies of a pair of atoms.

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::RDFOrbitalFunction::RDFOrbitalFunction

(

)

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

protocols::ligand_docking::rdf::RDFOrbitalFunction::~RDFOrbitalFunction ( )

overridedefault

Member Function Documentation

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

static

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

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

overridevirtual

compute binary hbond status for atom pair

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

References core::scoring::EMapVector::clear(), protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id, orbital_score_, core::scoring::orbitals_hpol_bb, core::scoring::pci_cation_pi, core::scoring::pci_hbond, core::scoring::pci_pi_pi, core::scoring::pci_salt_bridge, pose_, and protocols::ligand_docking::rdf::AtomPairData::protein_atom_id.

void protocols::ligand_docking::rdf::RDFOrbitalFunction::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::RDFOrbitalFunction::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(), orbital_score_, pose_, and core::pose::Pose::update_residue_neighbors().

void protocols::ligand_docking::rdf::RDFOrbitalFunction::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::RDFOrbitalFunctionCreator::provide_xml_schema().

Member Data Documentation

core::scoring::orbitals::OrbitalsScoreOP protocols::ligand_docking::rdf::RDFOrbitalFunction::orbital_score_

private

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

core::pose::PoseAP protocols::ligand_docking::rdf::RDFOrbitalFunction::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