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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:
Inheritance graph

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

Member Function Documentation

std::string protocols::ligand_docking::rdf::RDFOrbitalFunction::class_name ( )
RDFResultList protocols::ligand_docking::rdf::RDFOrbitalFunction::operator() ( AtomPairData const &  atom_data)
void protocols::ligand_docking::rdf::RDFOrbitalFunction::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data_map 
void protocols::ligand_docking::rdf::RDFOrbitalFunction::preamble ( core::pose::Pose pose)

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)

Member Data Documentation

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

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

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

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

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