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Public Member Functions | Private Attributes | List of all members
core::chemical::Adduct Class Reference

Description of optional single-atom residue adducts. More...

#include <Adduct.hh>

Public Member Functions

 Adduct ()
 default constructor More...
 
 Adduct (std::string const &adduct_name, std::string const &atom_name, std::string const &atom_type_name, std::string const &mm_atom_type_name, Real const atom_charge_in, Real const phi_in, Real const theta_in, Real const d_in, std::string const &stub_atom1_name, std::string const &stub_atom2_name, std::string const &stub_atom3_name)
 constructor More...
 
std::string const & adduct_name () const
 accessor to adduct_name string More...
 
std::string const & atom_name () const
 accessor to atom_name string More...
 
std::string const & atom_type_name () const
 accessor to atom type string More...
 
std::string const & mm_atom_type_name () const
 accessor to mm type string More...
 
Real atom_charge () const
 
Real phi () const
 accessor for Adduct geometric info More...
 
Real theta () const
 
Real d () const
 
std::string const & stub_atom1 () const
 accessor to stub_atom1 name string More...
 
std::string const & stub_atom2 () const
 accessor to stub_atom2 name string More...
 
std::string const & stub_atom3 () const
 accessor to stub_atom3 name string More...
 
std::string const & stub_atom (int const atm) const
 const accessor to stub_atom strings by index More...
 
bool operator== (Adduct const &other) const
 
bool operator!= (Adduct const &other) const
 

Private Attributes

std::string adduct_name_
 
std::string atom_name_
 
std::string atom_type_name_
 
std::string mm_atom_type_name_
 
Real atom_charge_
 
Real phi_
 
Real theta_
 
Real d_
 
std::string stub_atom1_
 
std::string stub_atom2_
 
std::string stub_atom3_
 

Detailed Description

Description of optional single-atom residue adducts.

Constructor & Destructor Documentation

core::chemical::Adduct::Adduct ( )

default constructor

core::chemical::Adduct::Adduct ( std::string const &  adduct_name,
std::string const &  atom_name,
std::string const &  atom_type_name,
std::string const &  mm_atom_type_name,
Real const  atom_charge_in,
Real const  phi_in,
Real const  theta_in,
Real const  d_in,
std::string const &  stub_atom1_name,
std::string const &  stub_atom2_name,
std::string const &  stub_atom3_name 
)

constructor

Member Function Documentation

std::string const & core::chemical::Adduct::adduct_name ( ) const

accessor to adduct_name string

References adduct_name_.

Referenced by core::chemical::ResidueTypeBase::report_adducts().

Real core::chemical::Adduct::atom_charge ( ) const

References atom_charge_.

std::string const & core::chemical::Adduct::atom_name ( ) const

accessor to atom_name string

References atom_name_.

Referenced by core::chemical::ResidueTypeBase::report_adducts().

std::string const & core::chemical::Adduct::atom_type_name ( ) const

accessor to atom type string

References atom_type_name_.

Real core::chemical::Adduct::d ( ) const

References d_.

std::string const & core::chemical::Adduct::mm_atom_type_name ( ) const

accessor to mm type string

References mm_atom_type_name_.

bool core::chemical::Adduct::operator!= ( Adduct const &  other) const

References operator==().

bool core::chemical::Adduct::operator== ( Adduct const &  other) const
Real core::chemical::Adduct::phi ( ) const

accessor for Adduct geometric info

References phi_.

std::string const & core::chemical::Adduct::stub_atom ( int const  atm) const

const accessor to stub_atom strings by index

References stub_atom1_, stub_atom2_, and stub_atom3_.

std::string const & core::chemical::Adduct::stub_atom1 ( ) const

accessor to stub_atom1 name string

References stub_atom1_.

std::string const & core::chemical::Adduct::stub_atom2 ( ) const

accessor to stub_atom2 name string

References stub_atom2_.

std::string const & core::chemical::Adduct::stub_atom3 ( ) const

accessor to stub_atom3 name string

References stub_atom3_.

Real core::chemical::Adduct::theta ( ) const

References theta_.

Member Data Documentation

std::string core::chemical::Adduct::adduct_name_
private

Referenced by adduct_name(), and operator==().

Real core::chemical::Adduct::atom_charge_
private

Referenced by atom_charge(), and operator==().

std::string core::chemical::Adduct::atom_name_
private

Referenced by atom_name(), and operator==().

std::string core::chemical::Adduct::atom_type_name_
private

Referenced by atom_type_name(), and operator==().

Real core::chemical::Adduct::d_
private

Referenced by d(), and operator==().

std::string core::chemical::Adduct::mm_atom_type_name_
private

Referenced by mm_atom_type_name(), and operator==().

Real core::chemical::Adduct::phi_
private

Referenced by operator==(), and phi().

std::string core::chemical::Adduct::stub_atom1_
private

Referenced by operator==(), stub_atom(), and stub_atom1().

std::string core::chemical::Adduct::stub_atom2_
private

Referenced by operator==(), stub_atom(), and stub_atom2().

std::string core::chemical::Adduct::stub_atom3_
private

Referenced by operator==(), stub_atom(), and stub_atom3().

Real core::chemical::Adduct::theta_
private

Referenced by operator==(), and theta().


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