Rosetta Protocols  2014.35
Public Member Functions | Private Attributes | List of all members
protocols::ligand_docking::rdf::RDFOrbitalFunction Class Reference

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

#include <StandardRDFFunctions.hh>

Public Member Functions

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

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

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 orbital_score_, pose_, and core::pose::Pose::update_residue_neighbors().

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: