ParamBond Class Reference

#include <indigox/classes/parameterised.hpp>

Public Types
using	BondAtoms = std::pair< Atom, Atom >
	Type giving the atoms this parameterised bond is between. More...
using	TypeCounts = eastl::vector_map< FFBond, size_t >
	Type giving counts of each mapped bond type. More...

Public Member Functions
	ParamBond ()=default
	ParamBond (const ParamBond &)=default
	ParamBond (ParamBond &&)=default
	ParamBond (BondAtoms atms, const Bond &bnd)
	Normal constructor. More...
	~ ParamBond ()=default
bool	ApplyParameterisation (bool self_consistent)
	Apply the parameterisation. More...
const BondAtoms &	GetAtoms () const
	Get the atoms this parameterises the bond between. More...
const Bond &	GetBond () const
	Get the bond that is parameterised. More...
const TypeCounts &	GetMappedTypeCounts () const
const FFBond &	GetMostCommonType () const
	Get the mode of mapped bond types. More...
void	MappedWith (const Bond &mapped)
	Obtain details from mapped bonds. More...
int64_t	NumSourceBonds () const
	Calculates the number of mapped bonds. More...
	operator bool () const
bool	operator!= (const ParamBond &bnd) const
bool	operator< (const ParamBond &bnd) const
bool	operator<= (const ParamBond &bnd) const
ParamBond &	operator= (const ParamBond &)=default
ParamBond &	operator= (ParamBond &&)=default
bool	operator== (const ParamBond &bnd) const
bool	operator> (const ParamBond &bnd) const
bool	operator>= (const ParamBond &bnd) const

Friends
std::ostream &	operator<< (std::ostream &os, const ParamBond &bnd)
class	ParamMolecule

Member Typedef Documentation

BondAtoms

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

Type giving the atoms this parameterised bond is between.

TypeCounts

using TypeCounts = eastl::vector_map<FFBond, size_t>

Type giving counts of each mapped bond type.

Constructor & Destructor Documentation

ParamBond() [1/4]

ParamBond ( )

default

ParamBond() [2/4]

ParamBond ( const ParamBond &  )

default

ParamBond() [3/4]

ParamBond ( ParamBond &&  )

default

~ ParamBond()

~ ParamBond ( )

default

ParamBond() [4/4]

ParamBond	(	BondAtoms	atms,
		const Bond &	bnd
	)

Normal constructor.

Parameters

a,b	the atoms which mark the bond this is parameterising.

Member Function Documentation

ApplyParameterisation()

bool ApplyParameterisation

(

bool

self_consistent

)

Apply the parameterisation.

Applies the parameteristion. Doing so sets the bond type to the most common type. Additionally, doing so will mean that no more bonds can be mapped with. If the self_consistent flag is true, there is a requirement that all the mapped bonds have the same parameters. As such, if there arises a situtation where this requirement is not met, an exception will be thrown.

Parameters

self_consistent

if the parameterisation needs to be self consistent.

GetAtoms()

const BondAtoms& GetAtoms

(

)

const

Get the atoms this parameterises the bond between.

Returns

the two atoms defining the bond this parameterises.

GetBond()

const Bond& GetBond

(

)

const

Get the bond that is parameterised.

Returns

the parameterised bond.

GetMappedTypeCounts()

const TypeCounts& GetMappedTypeCounts

(

)

const

GetMostCommonType()

const FFBond& GetMostCommonType

(

)

const

Get the mode of mapped bond types.

Returns

the most commonly mapped bond type.

MappedWith()

void MappedWith

(

const Bond &

mapped

)

Obtain details from mapped bonds.

Parameters

mapped

the bond matched.

NumSourceBonds()

int64_t NumSourceBonds

(

)

const

Calculates the number of mapped bonds.

Returns

the number of bonds which have currently been mapped.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const ParamBond &  bnd ) const

inline

operator<()

bool operator<

(

const ParamBond &

bnd

)

const

operator<=()

bool operator<= ( const ParamBond &  bnd ) const

inline

operator=() [1/2]

ParamBond& operator= ( ParamBond &&  )

default

operator=() [2/2]

ParamBond& operator= ( const ParamBond &  )

default

operator==()

bool operator==

(

const ParamBond &

bnd

)

const

operator>()

bool operator>

(

const ParamBond &

bnd

)

const

operator>=()

bool operator>= ( const ParamBond &  bnd ) const

inline

Friends And Related Function Documentation

operator<<

std::ostream& operator<< ( std::ostream &  os, const ParamBond &  bnd  )

friend

ParamMolecule

friend class ParamMolecule

friend

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

• include/indigox/classes/parameterised.hpp