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

#include <Adduct.hh>

Collaboration diagram for core::chemical::Adduct:

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...

Private Attributes
std::string	adduct_name_

std::string	atom_name_

std::string	atom_type_name_

AtomType *	atom_type_

std::string	mm_atom_type_name_

MMAtomType *	mm_atom_type_

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.

Definition at line 32 of file Adduct.hh.

Constructor & Destructor Documentation

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

default constructor

Definition at line 31 of file Adduct.cc.

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

Definition at line 48 of file Adduct.cc.

Member Function Documentation

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

accessor to adduct_name string

Definition at line 78 of file Adduct.cc.

References adduct_name_.

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

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

Definition at line 105 of file Adduct.cc.

References atom_charge_.

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

accessor to atom_name string

Definition at line 85 of file Adduct.cc.

References atom_name_.

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

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

accessor to atom type string

Definition at line 92 of file Adduct.cc.

References atom_type_name_.

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

Definition at line 126 of file Adduct.cc.

References d_.

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

accessor to mm type string

Definition at line 99 of file Adduct.cc.

References mm_atom_type_name_.

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

accessor for Adduct geometric info

Definition at line 112 of file Adduct.cc.

References phi_.

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

const accessor to stub_atom strings by index

Definition at line 154 of file Adduct.cc.

References stub_atom1_, stub_atom2_, and stub_atom3_.

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

accessor to stub_atom1 name string

Definition at line 133 of file Adduct.cc.

References stub_atom1_.

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

accessor to stub_atom2 name string

Definition at line 140 of file Adduct.cc.

References stub_atom2_.

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

accessor to stub_atom3 name string

Definition at line 147 of file Adduct.cc.

References stub_atom3_.

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

Definition at line 119 of file Adduct.cc.

References theta_.

Member Data Documentation

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

private

Definition at line 89 of file Adduct.hh.

Referenced by adduct_name().

Real core::chemical::Adduct::atom_charge_

private

Definition at line 95 of file Adduct.hh.

Referenced by atom_charge().

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

private

Definition at line 90 of file Adduct.hh.

Referenced by atom_name().

AtomType* core::chemical::Adduct::atom_type_

private

Definition at line 92 of file Adduct.hh.

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

private

Definition at line 91 of file Adduct.hh.

Referenced by atom_type_name().

Real core::chemical::Adduct::d_

private

Definition at line 98 of file Adduct.hh.

Referenced by d().

MMAtomType* core::chemical::Adduct::mm_atom_type_

private

Definition at line 94 of file Adduct.hh.

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

private

Definition at line 93 of file Adduct.hh.

Referenced by mm_atom_type_name().

Real core::chemical::Adduct::phi_

private

Definition at line 96 of file Adduct.hh.

Referenced by phi().

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

private

Definition at line 99 of file Adduct.hh.

Referenced by stub_atom(), and stub_atom1().

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

private

Definition at line 100 of file Adduct.hh.

Referenced by stub_atom(), and stub_atom2().

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

private

Definition at line 101 of file Adduct.hh.

Referenced by stub_atom(), and stub_atom3().

Real core::chemical::Adduct::theta_

private

Definition at line 97 of file Adduct.hh.

Referenced by theta().

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

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

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation