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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
core::conformation::Atom protocols::ligand_docking::rdf::AtomPairData::ligand_atom
core::Real protocols::ligand_docking::rdf::AtomPairData::ligand_atom_charge
core::Vector protocols::ligand_docking::rdf::AtomPairData::ligand_atom_coords
core::id::AtomID protocols::ligand_docking::rdf::AtomPairData::ligand_atom_id
core::chemical::AtomType protocols::ligand_docking::rdf::AtomPairData::ligand_atom_type
core::conformation::Atom protocols::ligand_docking::rdf::AtomPairData::protein_atom
core::Real protocols::ligand_docking::rdf::AtomPairData::protein_atom_charge
core::Vector protocols::ligand_docking::rdf::AtomPairData::protein_atom_coords
core::id::AtomID protocols::ligand_docking::rdf::AtomPairData::protein_atom_id
core::chemical::AtomType protocols::ligand_docking::rdf::AtomPairData::protein_atom_type

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