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protocols::ligand_docking::rdf::RDFEtableFunction Class Reference

RDFEtableFunction computes fa_sol,fa_rep,fa_atr for a pair of atoms. More...

#include <StandardRDFFunctions.hh>

Inheritance diagram for protocols::ligand_docking::rdf::RDFEtableFunction:
Inheritance graph

Public Member Functions

 RDFEtableFunction ()
 ~RDFEtableFunction () override
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map) override
 parse tags for RDFEtableFunction tag More...
RDFResultList operator() (AtomPairData const &atom_data) override
 compute atr, rep and solvation energy for atom pair More...
- Public Member Functions inherited from protocols::ligand_docking::rdf::RDFBase
 RDFBase (std::string const &name)
 ~RDFBase () override
virtual void preamble (core::pose::Pose &)
 If you have code that needs to be run once per pose (for data caching, etc), put it here. More...
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::etable::AnalyticEtableEvaluatorOP etable_evaluator_

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

RDFEtableFunction computes fa_sol,fa_rep,fa_atr for a pair of atoms.

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::RDFEtableFunction::RDFEtableFunction ( )
protocols::ligand_docking::rdf::RDFEtableFunction::~RDFEtableFunction ( )

Member Function Documentation

std::string protocols::ligand_docking::rdf::RDFEtableFunction::class_name ( )
RDFResultList protocols::ligand_docking::rdf::RDFEtableFunction::operator() ( AtomPairData const &  atom_data)
void protocols::ligand_docking::rdf::RDFEtableFunction::parse_my_tag ( utility::tag::TagCOP  tag,
basic::datacache::DataMap &  data_map 
void protocols::ligand_docking::rdf::RDFEtableFunction::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)

Member Data Documentation

core::scoring::etable::AnalyticEtableEvaluatorOP protocols::ligand_docking::rdf::RDFEtableFunction::etable_evaluator_

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

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