#include <indigox/classes/parameterised.hpp>

Public Types
using	PAngle = stdx::triple< Atom >
	Type defining angles. More...

using	ParamAngles = eastl::vector_map< PAngle, uint32_t >
	Container type to hold parameterised angles. More...

using	ParamAtoms = eastl::vector_map< Atom, uint32_t >
	Container type to hold parameterised atoms. More...

using	ParamBonds = eastl::vector_map< PBond, uint32_t >
	Container type to hold parameterised bonds. More...

using	ParamDihedrals = eastl::vector_map< PDihedral, uint32_t >
	Container type to hold parameterised dihedrals. More...

using	PBond = std::pair< Atom, Atom >
	Type defining bonds. More...

using	PDihedral = stdx::quad< Atom >
	Type defining dihedrals. More...

Public Member Functions
	ParamMolecule ()=default

	ParamMolecule (const ParamMolecule &)=default

	ParamMolecule (ParamMolecule &&)=default

	ParamMolecule (const Molecule &mol)
	Normal constructor. More...

	~ ParamMolecule ()=default

void	ApplyParameteristion (bool self_consistent)
	Applies the current parameterisation state. More...

const ParamAngle &	GetAngle (const Angle &ang) const
	Get the parameterisation of an angle. More...

const ParamAngle &	GetAngle (const Atom &a, const Atom &b, const Atom &c) const
	Get the parameterisation of an angle. More...

const std::vector< ParamAngle > &	GetAngles () const

const ParamAtom &	GetAtom (const Atom &atm) const
	Get the parameterisation of an atom. More...

const std::vector< ParamAtom > &	GetAtoms () const

const ParamBond &	GetBond (const Bond &bnd) const
	Get the parameterisation of a bond. More...

const ParamBond &	GetBond (const Atom &a, const Atom &b) const
	Get the parameterisation of a bond. More...

const std::vector< ParamBond > &	GetBonds () const

const ParamDihedral &	GetDihedral (const Dihedral &dhd)
	Get the parameterisation of a dihedral. More...

const ParamDihedral &	GetDihedral (const Atom &a, const Atom &b, const Atom &c, const Atom &d)
	Get the parameterisation of a dihedral. More...

const std::vector< ParamDihedral > &	GetDihedrals () const

	operator bool () const

bool	operator!= (const ParamMolecule &mol) const

bool	operator< (const ParamMolecule &mol) const

bool	operator<= (const ParamMolecule &mol) const

ParamMolecule &	operator= (const ParamMolecule &)=default

ParamMolecule &	operator= (ParamMolecule &&)=default

bool	operator== (const ParamMolecule &mol) const

bool	operator> (const ParamMolecule &mol) const

bool	operator>= (const ParamMolecule &mol) const

Friends
std::ostream &	operator<< (std::ostream &os, const ParamMolecule &mol)

Member Typedef Documentation

◆ PAngle

using PAngle = stdx::triple<Atom>

Type defining angles.

◆ ParamAngles

using ParamAngles = eastl::vector_map<PAngle, uint32_t>

Container type to hold parameterised angles.

◆ ParamAtoms

using ParamAtoms = eastl::vector_map<Atom, uint32_t>

Container type to hold parameterised atoms.

◆ ParamBonds

using ParamBonds = eastl::vector_map<PBond, uint32_t>

Container type to hold parameterised bonds.

◆ ParamDihedrals

using ParamDihedrals = eastl::vector_map<PDihedral, uint32_t>

Container type to hold parameterised dihedrals.

◆ PBond

using PBond = std::pair<Atom, Atom>

Type defining bonds.

◆ PDihedral

using PDihedral = stdx::quad<Atom>

Type defining dihedrals.

Constructor & Destructor Documentation

◆ ParamMolecule() [1/4]

ParamMolecule ( )

default

◆ ParamMolecule() [2/4]

ParamMolecule ( const ParamMolecule & )

default

◆ ParamMolecule() [3/4]

ParamMolecule ( ParamMolecule && )

default

◆ ~ ParamMolecule()

~ ParamMolecule ( )

default

◆ ParamMolecule() [4/4]

ParamMolecule ( const Molecule & mol )

Normal constructor.

Parameters

mol	the molecule to parameterise.

Member Function Documentation

◆ ApplyParameteristion()

void ApplyParameteristion ( bool self_consistent )

Applies the current parameterisation state.

Goes through all parameterised parts and calls the apply parameterisation method on each of them.

Parameters

self_consistent apply parapmeterisation self consistently.

◆ GetAngle() [1/2]

const ParamAngle& GetAngle ( const Angle & ang ) const

Get the parameterisation of an angle.

Parameters

ang	the angle to get.

Returns: the parameterisation angle.

◆ GetAngle() [2/2]

const ParamAngle& GetAngle	(	const Atom &	a,
		const Atom &	b,
		const Atom &	c
	)		const

Get the parameterisation of an angle.

Parameters

atms	the triple of atoms the angle is between.

Returns: the parameterisation angle.

◆ GetAngles()

const std::vector<ParamAngle>& GetAngles ( ) const

◆ GetAtom()

const ParamAtom& GetAtom ( const Atom & atm ) const

Get the parameterisation of an atom.

Parameters

atm	the atom to get

Returns: the parameterisation atom.

◆ GetAtoms()

const std::vector<ParamAtom>& GetAtoms ( ) const

◆ GetBond() [1/2]

const ParamBond& GetBond ( const Bond & bnd ) const

Get the parameterisation of a bond.

Parameters

bnd	the bond to get

Returns: the parameterisation bond.

◆ GetBond() [2/2]

const ParamBond& GetBond	(	const Atom &	a,
		const Atom &	b
	)		const

Get the parameterisation of a bond.

Parameters

atms	the pair of atoms the bond is between

Returns: the parameterisation bond.

◆ GetBonds()

const std::vector<ParamBond>& GetBonds ( ) const

◆ GetDihedral() [1/2]

const ParamDihedral& GetDihedral ( const Dihedral & dhd )

Get the parameterisation of a dihedral.

Parameters

dhd	the dihedral to get.

Returns: the parameterisation dihedral.

◆ GetDihedral() [2/2]

const ParamDihedral& GetDihedral	(	const Atom &	a,
		const Atom &	b,
		const Atom &	c,
		const Atom &	d
	)

Get the parameterisation of a dihedral.

To allow for the parameterisation of dihedrals, such as impropers used to keep chirality, which are not percieved within the molecule, if the given atoms are not found, a new ParamDihedral will be created.

Parameters

atms	the quad of atoms the dihedral is between.

Returns: the parameterisation dihedral.

◆ GetDihedrals()

const std::vector<ParamDihedral>& GetDihedrals ( ) const

◆ operator bool()

operator bool ( ) const

inline

◆ operator!=()

bool operator!= ( const ParamMolecule & mol ) const

inline

◆ operator<()

bool operator< ( const ParamMolecule & mol ) const

◆ operator<=()

bool operator<= ( const ParamMolecule & mol ) const

inline

◆ operator=() [1/2]

ParamMolecule& operator= ( ParamMolecule && )

default

◆ operator=() [2/2]

ParamMolecule& operator= ( const ParamMolecule & )

default

◆ operator==()

bool operator== ( const ParamMolecule & mol ) const

◆ operator>()

bool operator> ( const ParamMolecule & mol ) const

◆ operator>=()

bool operator>= ( const ParamMolecule & mol ) const

inline

Friends And Related Function Documentation

◆ operator<<

std::ostream& operator<<	(	std::ostream &	os,
		const ParamMolecule &	mol
	)

friend

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

include/indigox/classes/parameterised.hpp

Public Types

Public Member Functions

Friends

Member Typedef Documentation

◆ PAngle

◆ ParamAngles

◆ ParamAtoms

◆ ParamBonds

◆ ParamDihedrals

◆ PBond

◆ PDihedral

Constructor & Destructor Documentation

◆ ParamMolecule() [1/4]

◆ ParamMolecule() [2/4]

◆ ParamMolecule() [3/4]

◆ ~ ParamMolecule()

◆ ParamMolecule() [4/4]

Member Function Documentation

◆ ApplyParameteristion()

◆ GetAngle() [1/2]

◆ GetAngle() [2/2]

◆ GetAngles()

◆ GetAtom()

◆ GetAtoms()

◆ GetBond() [1/2]

◆ GetBond() [2/2]

◆ GetBonds()

◆ GetDihedral() [1/2]

◆ GetDihedral() [2/2]

◆ GetDihedrals()

◆ operator bool()

◆ operator!=()

◆ operator<()

◆ operator<=()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ operator==()

◆ operator>()

◆ operator>=()

Friends And Related Function Documentation

◆ operator<<