protocols::ligand_docking::rdf::AtomPairData Struct Reference

a simple struct for storing information needed to compute an RDF interaction More...

#include <RDFBase.hh>

Public Member Functions
	AtomPairData (core::chemical::AtomType const &protein_atom, core::chemical::AtomType const &ligand_atom)

Public Attributes
core::id::AtomID	protein_atom_id
core::id::AtomID	ligand_atom_id
core::Vector	protein_atom_coords
core::Vector	ligand_atom_coords
core::Real	atom_atom_distance
core::conformation::Atom	protein_atom
core::conformation::Atom	ligand_atom
core::Real	protein_atom_charge
core::Real	ligand_atom_charge
core::chemical::AtomType	protein_atom_type
core::chemical::AtomType	ligand_atom_type

Detailed Description

a simple struct for storing information needed to compute an RDF interaction

Constructor & Destructor Documentation

protocols::ligand_docking::rdf::AtomPairData::AtomPairData ( core::chemical::AtomType const &  protein_atom, core::chemical::AtomType const &  ligand_atom  )

inline

Member Data Documentation

core::Real protocols::ligand_docking::rdf::AtomPairData::atom_atom_distance

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf().

core::conformation::Atom protocols::ligand_docking::rdf::AtomPairData::ligand_atom

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), and protocols::ligand_docking::rdf::RDFEtableFunction::operator()().

core::Real protocols::ligand_docking::rdf::AtomPairData::ligand_atom_charge

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), protocols::ligand_docking::rdf::RDFElecFunction::operator()(), and protocols::ligand_docking::rdf::RDFChargeFunction::operator()().

core::Vector protocols::ligand_docking::rdf::AtomPairData::ligand_atom_coords

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), and protocols::ligand_docking::rdf::RDFElecFunction::operator()().

core::id::AtomID protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), protocols::ligand_docking::rdf::RDFHbondFunction::operator()(), protocols::ligand_docking::rdf::RDFOrbitalFunction::operator()(), and protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::operator()().

core::chemical::AtomType protocols::ligand_docking::rdf::AtomPairData::ligand_atom_type

Referenced by protocols::ligand_docking::rdf::RDFBinaryHbondFunction::operator()().

core::conformation::Atom protocols::ligand_docking::rdf::AtomPairData::protein_atom

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), and protocols::ligand_docking::rdf::RDFEtableFunction::operator()().

core::Real protocols::ligand_docking::rdf::AtomPairData::protein_atom_charge

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), protocols::ligand_docking::rdf::RDFElecFunction::operator()(), and protocols::ligand_docking::rdf::RDFChargeFunction::operator()().

core::Vector protocols::ligand_docking::rdf::AtomPairData::protein_atom_coords

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), and protocols::ligand_docking::rdf::RDFElecFunction::operator()().

core::id::AtomID protocols::ligand_docking::rdf::AtomPairData::protein_atom_id

Referenced by protocols::ligand_docking::ComputeLigandRDF::compute_rdf(), protocols::ligand_docking::rdf::RDFHbondFunction::operator()(), protocols::ligand_docking::rdf::RDFOrbitalFunction::operator()(), and protocols::ligand_docking::rdf::RDFBinaryOrbitalFunction::operator()().

core::chemical::AtomType protocols::ligand_docking::rdf::AtomPairData::protein_atom_type

Referenced by protocols::ligand_docking::rdf::RDFBinaryHbondFunction::operator()().

---

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

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