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

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

#include <StandardRDFFunctions.hh>

Public Member Functions
	RDFHbondFunction ()
virtual	~RDFHbondFunction ()
virtual void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map)
	parse tags for RDFHbondFunction tag More...
virtual RDFResultList	operator() (AtomPairData const &atom_data)
	compute hbond energy for atom pair More...
virtual void	preamble (core::pose::Pose &pose)
	setup hbond database for each pose More...
Public Member Functions inherited from protocols::ligand_docking::rdf::RDFBase
	RDFBase (std::string const &name)
virtual	~RDFBase ()
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
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 ( )

virtual

Member Function Documentation

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

virtual

compute hbond energy for atom pair

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

References core::scoring::hbonds::HBondSet::atom_hbonds(), function_name_, function_sign_, hbond, hbond_set_, protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id, protocols::ligand_docking::rdf::RDFBase::LigandMinusProteinPlus, protocols::ligand_docking::rdf::RDFBase::LigandPlusProteinMinus, protocols::ligand_docking::rdf::AtomPairData::protein_atom_id, and protocols::ligand_docking::rdf::RDFBase::SameSign.

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

virtual

parse tags for RDFHbondFunction tag

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

References protocols::ligand_docking::rdf::RDFBase::add_function_name(), function_name_, function_sign_, protocols::ligand_docking::rdf::RDFBase::LigandMinusProteinPlus, protocols::ligand_docking::rdf::RDFBase::LigandPlusProteinMinus, and protocols::ligand_docking::rdf::RDFBase::SameSign.

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

virtual

setup hbond database for each pose

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

References hbond_set_, core::scoring::hbonds::HBondSet::setup_for_residue_pair_energies(), and core::pose::Pose::update_residue_neighbors().

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().

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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