BondTemplate< Molecule_T > Class Template Reference

Public Types
using	MoleculeType = Molecule_T
using	AtomType = typename Molecule_T::AtomType

Public Member Functions
	BondTemplate ()=default
	BondTemplate (MoleculeType *m, Index i)
bool	operator== (const BondTemplate< MoleculeType > &other) const
bool	operator!= (const BondTemplate< MoleculeType > &other) const
BondTemplate< MoleculeType > &	operator++ ()
BondTemplate< MoleculeType >	operator++ (int)
BondTemplate< MoleculeType > &	operator-- ()
BondTemplate< MoleculeType >	operator-- (int)
bool	isValid () const
MoleculeType *	molecule () const
Index	index () const
AtomType	getOtherAtom (Index index) const
AtomType	getOtherAtom (AtomType atom) const
Real	length () const
std::string	label () const
AtomType	atom1 () const
AtomType	atom2 () const
void	setOrder (unsigned char o)
unsigned char	order () const
void	setProperty (const std::string &name, double value)
void	setProperty (const std::string &name, int value)
void	setProperty (const std::string &name, const std::string &value)
void	setProperty (const std::string &name, const MatrixX &value)
template<typename T>
std::optional< T >	property (const std::string &name) const

Constructor & Destructor Documentation

BondTemplate() [1/2]

template<class Molecule_T>

BondTemplate ( )

default

Creates a new, invalid bond object.

BondTemplate() [2/2]

template<class Molecule_T>

BondTemplate	(	MoleculeType *	m,
		Index	i )

Creates a bond object representing a bond at index i in molecule m.

Member Function Documentation

operator==()

template<class Molecule_T>

bool operator==

(

const BondTemplate< MoleculeType > &

other

)

const

Returns

True if this and other share the same index and molecule.

operator!=()

template<class Molecule_T>

bool operator!=

(

const BondTemplate< MoleculeType > &

other

)

const

Returns

True if this and other do not share the same index or molecule.

operator++() [1/2]

template<class Molecule_T>

BondTemplate< Molecule_T > & operator++

(

)

Prefix increment operator. Increment this Bond's index by 1 and return a self-reference. Check isValid() before calling any other methods.

operator++() [2/2]

template<class Molecule_T>

BondTemplate< Molecule_T > operator++

(

int

)

Postfix increment operator. Increment this Bond's index by 1 and return a copy of the current Atom. Check isValid() before calling any other methods.

operator--() [1/2]

template<class Molecule_T>

BondTemplate< Molecule_T > & operator--

(

)

Prefix decrement operator. Decrement this Bond's index by 1 and return a self-reference. Check isValid() before calling any other methods.

operator--() [2/2]

template<class Molecule_T>

BondTemplate< Molecule_T > operator--

(

int

)

Postfix decrement operator. Decrement this Bond's index by 1 and return a copy of the current Atom. Check isValid() before calling any other methods.

isValid()

template<class Molecule_T>

bool isValid

(

)

const

Returns

True if the molecule is set and the index is less than the number of bonds.

molecule()

template<class Molecule_T>

BondTemplate< Molecule_T >::MoleculeType * molecule

(

)

const

Returns

The molecule that contains this Bond.

index()

template<class Molecule_T>

Index index

(

)

const

Returns

The index of this bond in molecule().

atom1()

template<class Molecule_T>

BondTemplate< Molecule_T >::AtomType atom1

(

)

const

An atom in the bond, such that atom1().index() < atom2.index().

atom2()

template<class Molecule_T>

BondTemplate< Molecule_T >::AtomType atom2

(

)

const

An atom in the bond, such that atom1().index() < atom2.index().

getOtherAtom() [1/2]

template<class Molecule_T>

BondTemplate< Molecule_T >::AtomType getOtherAtom

(

Index

index

)

const

Returns

The atom in the bond such that returned.index() != index.

getOtherAtom() [2/2]

template<class Molecule_T>

AtomType getOtherAtom

(

AtomType

atom

)

const

Returns

The atom in the bond such that returned.index() != atom.index().

setOrder()

template<class Molecule_T>

void setOrder

(

unsigned char

o

)

The bond's order (single = 1, double = 2, etc.)

order()

template<class Molecule_T>

unsigned char order

(

)

const

The bond's order (single = 1, double = 2, etc.)

length()

template<class Molecule_T>

Real length

(

)

const

The length of the bond or 0.0 if the bond is invalid.

label()

template<class Molecule_T>

std::string label

(

)

const

A label for the bond (if any)

setProperty() [1/4]

template<class Molecule_T>

void setProperty	(	const std::string &	name,
		double	value )

Custom property access. Setters are overloaded by value type. The template getter returns std::nullopt if the property is missing or if the requested type does not match the stored type. int and double values convert to string automatically.

setProperty() [2/4]

template<class Molecule_T>

void setProperty	(	const std::string &	name,
		int	value )

Custom property access. Setters are overloaded by value type. The template getter returns std::nullopt if the property is missing or if the requested type does not match the stored type. int and double values convert to string automatically.

setProperty() [3/4]

template<class Molecule_T>

void setProperty	(	const std::string &	name,
		const std::string &	value )

Custom property access. Setters are overloaded by value type. The template getter returns std::nullopt if the property is missing or if the requested type does not match the stored type. int and double values convert to string automatically.

setProperty() [4/4]

template<class Molecule_T>

void setProperty	(	const std::string &	name,
		const MatrixX &	value )

Custom property access. Setters are overloaded by value type. The template getter returns std::nullopt if the property is missing or if the requested type does not match the stored type. int and double values convert to string automatically.

property()

template<class Molecule_T>

template<typename T>

std::optional< T > property

(

const std::string &

name

)

const

Custom property access. Setters are overloaded by value type. The template getter returns std::nullopt if the property is missing or if the requested type does not match the stored type. int and double values convert to string automatically.

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

• bond.h