Rosetta: protocols::ligand_docking::rdf::RDFElecFunction Class Reference

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

#include <StandardRDFFunctions.hh>

Inheritance diagram for protocols::ligand_docking::rdf::RDFElecFunction:

Inheritance graph

Public Member Functions
	RDFElecFunction ()

	~RDFElecFunction () override

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map) 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
core::scoring::etable::coulomb::CoulombOP	coloumb_

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

RDFElecFunction computes fa_elec for a pair of atoms.

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::RDFElecFunction::RDFElecFunction ( )

References protocols::ligand_docking::rdf::RDFBase::add_function_name().

protocols::ligand_docking::rdf::RDFElecFunction::~RDFElecFunction ( )

overridedefault

Member Function Documentation

std::string protocols::ligand_docking::rdf::RDFElecFunction::class_name ( )

static

Referenced by provide_xml_schema(), and protocols::ligand_docking::rdf::RDFElecCreator::type_name().

RDFResultList protocols::ligand_docking::rdf::RDFElecFunction::operator() ( AtomPairData const & atom_data )

overridevirtual

compute fa_elec for atom pair

Implements protocols::ligand_docking::rdf::RDFBase.

References coloumb_, core::scoring::fa_elec, protocols::ligand_docking::rdf::AtomPairData::ligand_atom_charge, protocols::ligand_docking::rdf::AtomPairData::ligand_atom_coords, protocols::ligand_docking::rdf::AtomPairData::protein_atom_charge, and protocols::ligand_docking::rdf::AtomPairData::protein_atom_coords.

void protocols::ligand_docking::rdf::RDFElecFunction::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data_map
	)

overridevirtual

parse tags for RDFElecFunction tag

Implements protocols::ligand_docking::rdf::RDFBase.

References coloumb_.

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

static

References class_name(), and protocols::ligand_docking::rdf::RDFFunctionFactory::xsd_type_definition_w_attributes().

Referenced by protocols::ligand_docking::rdf::RDFElecCreator::provide_xml_schema().

Member Data Documentation

core::scoring::etable::coulomb::CoulombOP protocols::ligand_docking::rdf::RDFElecFunction::coloumb_

private

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

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

src/protocols/ligand_docking/rdf/StandardRDFFunctions.hh
src/protocols/ligand_docking/rdf/StandardRDFFunctions.cc