protocols::ligand_docking::rdf::RDFBase Class Reference

#include <RDFBase.hh>

Public Types
enum	FunctionSign { LigandPlusProteinMinus, LigandMinusProteinPlus, SameSign }
	an enum of the possible states that a signed RDF can have More...

Public Member Functions
	RDFBase (std::string const &name)
virtual	~RDFBase ()
virtual RDFResultList	operator() (AtomPairData const &)=0
	given an AtomPairData object, return a map More...
virtual void	parse_my_tag (utility::tag::TagCOP, basic::datacache::DataMap &)=0
	parse tags More...
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...

Private Attributes
std::string	name_
utility::vector1< std::string >	function_names_

Member Enumeration Documentation

enum protocols::ligand_docking::rdf::RDFBase::FunctionSign

an enum of the possible states that a signed RDF can have

Enumerator
LigandPlusProteinMinus
LigandMinusProteinPlus
SameSign

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::RDFBase::RDFBase ( std::string const &  name )

inline

virtual protocols::ligand_docking::rdf::RDFBase::~RDFBase ( )

inlinevirtual

Member Function Documentation

void protocols::ligand_docking::rdf::RDFBase::add_function_name ( std::string const &  name )

inline

add a function name to the list

References function_names_.

Referenced by protocols::ligand_docking::rdf::RDFChargeFunction::parse_my_tag(), protocols::ligand_docking::rdf::RDFHbondFunction::parse_my_tag(), protocols::ligand_docking::rdf::RDFBinaryHbondFunction::parse_my_tag(), protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::RDFBinaryOrbitalFunction(), protocols::ligand_docking::rdf::RDFElecFunction::RDFElecFunction(), protocols::ligand_docking::rdf::RDFEtableFunction::RDFEtableFunction(), and protocols::ligand_docking::rdf::RDFOrbitalFunction::RDFOrbitalFunction().

utility::vector1<std::string> protocols::ligand_docking::rdf::RDFBase::get_function_names ( )

inline

get a list of all the function names which will be present in RDFResultList after operator() is called

References function_names_.

virtual RDFResultList protocols::ligand_docking::rdf::RDFBase::operator() ( AtomPairData const &  )

pure virtual

given an AtomPairData object, return a map

Implemented in protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction, protocols::ligand_docking::rdf::RDFOrbitalFunction, protocols::ligand_docking::rdf::RDFBinaryHbondFunction, protocols::ligand_docking::rdf::RDFHbondFunction, protocols::ligand_docking::rdf::RDFChargeFunction, protocols::ligand_docking::rdf::RDFElecFunction, and protocols::ligand_docking::rdf::RDFEtableFunction.

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

pure virtual

parse tags

Implemented in protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction, protocols::ligand_docking::rdf::RDFOrbitalFunction, protocols::ligand_docking::rdf::RDFBinaryHbondFunction, protocols::ligand_docking::rdf::RDFHbondFunction, protocols::ligand_docking::rdf::RDFChargeFunction, protocols::ligand_docking::rdf::RDFElecFunction, and protocols::ligand_docking::rdf::RDFEtableFunction.

virtual void protocols::ligand_docking::rdf::RDFBase::preamble ( core::pose::Pose &  )

inlinevirtual

If you have code that needs to be run once per pose (for data caching, etc), put it here.

Reimplemented in protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction, protocols::ligand_docking::rdf::RDFOrbitalFunction, and protocols::ligand_docking::rdf::RDFHbondFunction.

Member Data Documentation

utility::vector1<std::string> protocols::ligand_docking::rdf::RDFBase::function_names_

private

Referenced by add_function_name(), and get_function_names().

std::string protocols::ligand_docking::rdf::RDFBase::name_

private

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

• src/protocols/ligand_docking/rdf/RDFBase.hh