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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:
Inheritance graph
[legend]

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

Member Function Documentation

std::string protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::class_name ( )
static
RDFResultList protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::operator() ( AtomPairData const &  atom_data)
overridevirtual
void protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data_map 
)
overridevirtual
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

Member Data Documentation

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

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


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