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

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

#include <StandardRDFFunctions.hh>

Public Member Functions
	RDFElecFunction ()
virtual	~RDFElecFunction ()
virtual void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data_map)
	parse tags for RDFElecFunction tag More...
virtual RDFResultList	operator() (AtomPairData const &atom_data)
	compute fa_elec for atom pair More...
Public Member Functions inherited from protocols::ligand_docking::rdf::RDFBase
	RDFBase (std::string const &name)
virtual	~RDFBase ()
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
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 ( )

virtual

Member Function Documentation

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

virtual

compute fa_elec for atom pair

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

References coloumb_, 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  )

virtual

parse tags for RDFElecFunction tag

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

References coloumb_, basic::datacache::DataMap::get(), and options.

Member Data Documentation

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

private

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

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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