ParamAngle Class Reference

#include <indigox/classes/parameterised.hpp>

Public Types
using	AngleAtoms = stdx::triple< Atom >
	Type giving the atoms this parameterised angle is between. More...
using	TypeCounts = eastl::vector_map< FFAngle, size_t >
	Type giving counts of each mapped angle type. More...

Public Member Functions
	ParamAngle ()=default
	ParamAngle (const ParamAngle &)=default
	ParamAngle (ParamAngle &&)=default
	ParamAngle (AngleAtoms atms, const Angle &ang)
	Normal constructor. More...
	~ ParamAngle ()=default
bool	ApplyParameterisation (bool self_consistent)
	Apply the parameterisation. More...
const Angle &	GetAngle () const
	Get the angle that is parameterised. More...
const AngleAtoms &	GetAtoms () const
	Get the atoms this parameterises the angle between. More...
const TypeCounts &	GetMappedTypeCounts () const
const FFAngle &	GetMostCommonType () const
	Get the mode of mapped bond types. More...
void	MappedWith (const Angle &mapped)
	Obtain details from mapped angles. More...
int64_t	NumSourceAngles () const
	Calculate the number of mapped angles. More...
	operator bool () const
bool	operator!= (const ParamAngle &ang) const
bool	operator< (const ParamAngle &ang) const
bool	operator<= (const ParamAngle &ang) const
ParamAngle &	operator= (const ParamAngle &)=default
ParamAngle &	operator= (ParamAngle &&)=default
bool	operator== (const ParamAngle &ang) const
bool	operator> (const ParamAngle &ang) const
bool	operator>= (const ParamAngle &ang) const

Friends
std::ostream &	operator<< (std::ostream &os, const ParamAngle &ang)
class	ParamMolecule

Member Typedef Documentation

AngleAtoms

using AngleAtoms = stdx::triple<Atom>

Type giving the atoms this parameterised angle is between.

TypeCounts

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

Type giving counts of each mapped angle type.

Constructor & Destructor Documentation

ParamAngle() [1/4]

ParamAngle ( )

default

ParamAngle() [2/4]

ParamAngle ( const ParamAngle &  )

default

ParamAngle() [3/4]

ParamAngle ( ParamAngle &&  )

default

~ ParamAngle()

~ ParamAngle ( )

default

ParamAngle() [4/4]

ParamAngle	(	AngleAtoms	atms,
		const Angle &	ang
	)

Normal constructor.

Parameters

a,b,c

the atoms which mark the parameterised angle.

Member Function Documentation

ApplyParameterisation()

bool ApplyParameterisation

(

bool

self_consistent

)

Apply the parameterisation.

Applies the parameteristion. Doing so sets the angle type to the most common type. Additionally, doing so will mean that no more angles can be mapped with. If the self_consistent flag is true, there is a requirement that all the mapped angles 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.

GetAngle()

const Angle& GetAngle

(

)

const

Get the angle that is parameterised.

Returns

the parameterised bond.

GetAtoms()

const AngleAtoms& GetAtoms

(

)

const

Get the atoms this parameterises the angle between.

Returns

the three atoms defining the angle this parameterises.

GetMappedTypeCounts()

const TypeCounts& GetMappedTypeCounts

(

)

const

GetMostCommonType()

const FFAngle& GetMostCommonType

(

)

const

Get the mode of mapped bond types.

Returns

the most commonly mapped bond type.

MappedWith()

void MappedWith

(

const Angle &

mapped

)

Obtain details from mapped angles.

Parameters

mapped

the angle matched.

NumSourceAngles()

int64_t NumSourceAngles

(

)

const

Calculate the number of mapped angles.

Returns

the number of angles which have currently been mapped.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const ParamAngle &  ang ) const

inline

operator<()

bool operator<

(

const ParamAngle &

ang

)

const

operator<=()

bool operator<= ( const ParamAngle &  ang ) const

inline

operator=() [1/2]

ParamAngle& operator= ( ParamAngle &&  )

default

operator=() [2/2]

ParamAngle& operator= ( const ParamAngle &  )

default

operator==()

bool operator==

(

const ParamAngle &

ang

)

const

operator>()

bool operator>

(

const ParamAngle &

ang

)

const

operator>=()

bool operator>= ( const ParamAngle &  ang ) const

inline

Friends And Related Function Documentation

operator<<

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

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