Dihedral Class Reference

#include <indigox/classes/dihedral.hpp>

Classes
struct	Impl

Public Types
using	DihedralAtoms = std::array< Atom, 4 >
	Container for storing IXAtom references assigned to an IXDihedral. More...
using	DihedralTypes = std::vector< FFDihedral >
	Type for storing dihedral parameters. More...

Public Member Functions
	Dihedral ()=default
	Dihedral (const Dihedral &)=default
	Dihedral (Dihedral &&)=default
	~ Dihedral ()=default
void	AddType (const FFDihedral &type)
	Set the type of the dihedral. More...
const DihedralAtoms &	GetAtoms () const
	Get the atoms of the dihedral. More...
int64_t	GetID () const
int64_t	GetIndex () const
	Get the index from the molecule. More...
const Molecule &	GetMolecule () const
	Molecule this dihedral is associated with. More...
int32_t	GetPriority () const
int64_t	GetTag () const
	Tag of the dihedral. More...
const DihedralTypes &	GetTypes () const
bool	HasType () const
constexpr int64_t	NumAtoms () const
	Number of atoms this dihedral contains. More...
int64_t	NumTypes () const
	Get the type of the dihedral. More...
	operator bool () const
bool	operator!= (const Dihedral &dhd) const
bool	operator< (const Dihedral &dhd) const
bool	operator<= (const Dihedral &dhd) const
Dihedral &	operator= (const Dihedral &)=default
Dihedral &	operator= (Dihedral &&)=default
bool	operator== (const Dihedral &dhd) const
bool	operator> (const Dihedral &dhd) const
bool	operator>= (const Dihedral &dhd) const
void	RemoveType (const FFDihedral &type)
void	SetTag (int64_t tag)
	Set the tag of this dihedral. More...
void	SetTypes (const DihedralTypes &types)

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

Member Typedef Documentation

DihedralAtoms

using DihedralAtoms = std::array<Atom, 4>

Container for storing IXAtom references assigned to an IXDihedral.

DihedralTypes

using DihedralTypes = std::vector<FFDihedral>

Type for storing dihedral parameters.

Constructor & Destructor Documentation

Dihedral() [1/3]

Dihedral ( )

default

Dihedral() [2/3]

Dihedral ( const Dihedral &  )

default

Dihedral() [3/3]

Dihedral ( Dihedral &&  )

default

~ Dihedral()

~ Dihedral ( )

default

Member Function Documentation

AddType()

void AddType

(

const FFDihedral &

type

)

Set the type of the dihedral.

Parameters

type	the type of dihedral to set.

GetAtoms()

const DihedralAtoms& GetAtoms

(

)

const

Get the atoms of the dihedral.

Returns

quad of the atoms of the dihedral.

GetID()

int64_t GetID

(

)

const

GetIndex()

int64_t GetIndex

(

)

const

Get the index from the molecule.

Calculates the index of the dihedral in the container of dihedrals of the molecule it is a part of. If the molecule is dead, the index returned is the tag of the dihedral.

Returns

the index of the dihedral.

GetMolecule()

const Molecule& GetMolecule

(

)

const

Molecule this dihedral is associated with.

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

Returns

the molecule associated with this dihedral.

GetPriority()

int32_t GetPriority

(

)

const

GetTag()

int64_t GetTag

(

)

const

Tag of the dihedral.

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

Returns

the tag assigned to the dihedral.

GetTypes()

const DihedralTypes& GetTypes

(

)

const

HasType()

bool HasType

(

)

const

NumAtoms()

constexpr int64_t NumAtoms ( ) const

inline

Number of atoms this dihedral contains.

Returns

4.

NumTypes()

int64_t NumTypes

(

)

const

Get the type of the dihedral.

Returns

the type of the dihedral.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const Dihedral &  dhd ) const

inline

operator<()

bool operator<

(

const Dihedral &

dhd

)

const

operator<=()

bool operator<= ( const Dihedral &  dhd ) const

inline

operator=() [1/2]

Dihedral& operator= ( const Dihedral &  )

default

operator=() [2/2]

Dihedral& operator= ( Dihedral &&  )

default

operator==()

bool operator==

(

const Dihedral &

dhd

)

const

operator>()

bool operator>

(

const Dihedral &

dhd

)

const

operator>=()

bool operator>= ( const Dihedral &  dhd ) const

inline

RemoveType()

void RemoveType

(

const FFDihedral &

type

)

SetTag()

void SetTag

(

int64_t

tag

)

Set the tag of this dihedral.

The tag of a dihedral should not be considered stable. Use with caution.

Parameters

tag	the tag to set.

SetTypes()

void SetTypes

(

const DihedralTypes &

types

)

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 dihedrals.

operator<<

std::ostream& operator<< ( std::ostream &  os, const Dihedral &  dhd  )

friend

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

• include/indigox/classes/dihedral.hpp