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

References adduct_name_, atom_charge_, atom_name_, atom_type_name_, d_, mm_atom_type_name_, phi_, stub_atom1_, stub_atom2_, stub_atom3_, and theta_.

Referenced by operator!=().

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().

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

• src/core/chemical/Adduct.hh
• src/core/chemical/Adduct.cc