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protocols::ligand_docking::rdf::RDFChargeFunction Class Reference

RDFChargeFunction computes fa_elec for a pair of atoms. More...

#include <StandardRDFFunctions.hh>

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

Public Member Functions

 RDFChargeFunction ()
 ~RDFChargeFunction () override
void parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &) override
 parse tags for RDFElecFunction tag More...
RDFResultList operator() (AtomPairData const &atom_data) override
 compute fa_elec 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

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

RDFChargeFunction computes fa_elec for a pair of atoms.

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::RDFChargeFunction::RDFChargeFunction ( )
protocols::ligand_docking::rdf::RDFChargeFunction::~RDFChargeFunction ( )

Member Function Documentation

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

Member Data Documentation

std::string protocols::ligand_docking::rdf::RDFChargeFunction::function_name_

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

FunctionSign protocols::ligand_docking::rdf::RDFChargeFunction::function_sign_

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

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