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protocols::ligand_docking::rdf::RDFHbondFunction Class Reference

RDFHbondFunction computes h-bonding energy for a pair of atoms. More...

#include <StandardRDFFunctions.hh>

Inheritance diagram for protocols::ligand_docking::rdf::RDFHbondFunction:
Inheritance graph
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Public Member Functions

 RDFHbondFunction ()
 
 ~RDFHbondFunction () override
 
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map) override
 parse tags for RDFHbondFunction tag More...
 
RDFResultList operator() (AtomPairData const &atom_data) override
 compute hbond energy for atom pair More...
 
void preamble (core::pose::Pose &pose) override
 setup hbond database for each 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::scoring::hbonds::HBondSetOP hbond_set_
 
FunctionSign function_sign_
 
std::string function_name_
 

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

RDFHbondFunction computes h-bonding energy for a pair of atoms.

Constructor & Destructor Documentation

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

Member Function Documentation

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

setup hbond database for each pose

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

References hbond_set_, and core::pose::Pose::update_residue_neighbors().

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

Member Data Documentation

std::string protocols::ligand_docking::rdf::RDFHbondFunction::function_name_
private

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

FunctionSign protocols::ligand_docking::rdf::RDFHbondFunction::function_sign_
private

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

core::scoring::hbonds::HBondSetOP protocols::ligand_docking::rdf::RDFHbondFunction::hbond_set_
private

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


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