Angle Class Reference

#include <indigox/classes/angle.hpp>

Classes
struct	Impl

Public Types
using	AngleAtoms = std::array< Atom, 3 >
	Container for storing Atom reference assigned to an Angle. More...

Public Member Functions
	Angle ()=default
	Angle (const Angle &)=default
	Angle (Angle &&)=default
	~ Angle ()=default
const AngleAtoms &	GetAtoms () const
	Get the atoms of the angle. More...
int64_t	GetID () const
int64_t	GetIndex () const
	Get the index from the molecule. More...
const Molecule &	GetMolecule () const
	Molecule this angle is associated with. More...
int64_t	GetTag () const
	Tag of the angle. More...
const FFAngle &	GetType () const
	Get the assigned type. More...
bool	HasType () const
	Check if the angle has associated parameters. More...
constexpr int64_t	NumAtoms () const
	Number of atoms this angle contains. More...
	operator bool () const
bool	operator!= (const Angle &ang) const
bool	operator< (const Angle &ang) const
bool	operator<= (const Angle &ang) const
Angle &	operator= (const Angle &)=default
Angle &	operator= (Angle &&)=default
bool	operator== (const Angle &ang) const
bool	operator> (const Angle &ang) const
bool	operator>= (const Angle &ang) const
void	SetType (const FFAngle &type)
	Assign an FFAngle type. More...

Friends
class	cereal::access
	Friendship allows serialisation. More...
class	indigox::Molecule
	Friendship allows Molecule to create new angles. More...
std::ostream &	operator<< (std::ostream &os, const Angle &ang)

Member Typedef Documentation

AngleAtoms

using AngleAtoms = std::array<Atom, 3>

Container for storing Atom reference assigned to an Angle.

Constructor & Destructor Documentation

Angle() [1/3]

Angle ( )

default

Angle() [2/3]

Angle ( const Angle &  )

default

Angle() [3/3]

Angle ( Angle &&  )

default

~ Angle()

~ Angle ( )

default

Member Function Documentation

GetAtoms()

const AngleAtoms& GetAtoms

(

)

const

Get the atoms of the angle.

Returns

the atoms of the angle.

GetID()

int64_t GetID

(

)

const

GetIndex()

int64_t GetIndex

(

)

const

Get the index from the molecule.

Calculates the index of the angle in the container of angles of the molecule it is a part of. If the angle is not a real angle, eg empty data variable, the returned value is -1.

Returns

the index of the angle.

GetMolecule()

const Molecule& GetMolecule

(

)

const

Molecule this angle is associated with.

The returned shared_ptr is empty if the angle is not assigned to a valid molecule.

Returns

the molecule associated with this angle.

GetTag()

int64_t GetTag

(

)

const

Tag of the angle.

This value may be modified without warning. Use with caution. For a constant identifier to the angle, use the Angle::GetUniqueID() method.

Returns

the tag assigned to the angle.

GetType()

const FFAngle& GetType

(

)

const

Get the assigned type.

Returns

the assigned ff type for the angle.

HasType()

bool HasType

(

)

const

Check if the angle has associated parameters.

Returns

if there is a valid parameter.

NumAtoms()

constexpr int64_t NumAtoms ( ) const

inline

Number of atoms this angle contains.

Returns

3.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const Angle &  ang ) const

inline

operator<()

bool operator<

(

const Angle &

ang

)

const

operator<=()

bool operator<= ( const Angle &  ang ) const

inline

operator=() [1/2]

Angle& operator= ( const Angle &  )

default

operator=() [2/2]

Angle& operator= ( Angle &&  )

default

operator==()

bool operator==

(

const Angle &

ang

)

const

operator>()

bool operator>

(

const Angle &

ang

)

const

operator>=()

bool operator>= ( const Angle &  ang ) const

inline

SetType()

void SetType

(

const FFAngle &

type

)

Assign an FFAngle type.

Parameters

type	the FFAngle type to assign.

Friends And Related Function Documentation

cereal::access

friend class cereal::access

friend

Friendship allows serialisation.

indigox::Molecule

friend class indigox::Molecule

friend

Friendship allows Molecule to create new angles.

operator<<

std::ostream& operator<< ( std::ostream &  os, const Angle &  ang  )

friend

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

• include/indigox/classes/angle.hpp