ParamDihedral Class Reference

#include <indigox/classes/parameterised.hpp>

Public Types
using	DihedralAtoms = stdx::quad< Atom >
	Type giving the atoms this parameterised dihedral is between. More...
using	TypeCounts = eastl::vector_map< TypeGroup, size_t >
using	TypeGroup = std::vector< FFDihedral >
	Type giving counts of each mapped dihedral type. More...

Public Member Functions
	ParamDihedral ()=default
	ParamDihedral (const ParamDihedral &)=default
	ParamDihedral (ParamDihedral &&)=default
	ParamDihedral (DihedralAtoms atms, const Dihedral &dhd)
	Normal constructor. More...
	~ ParamDihedral ()=default
bool	ApplyParameterisation (bool self_consistent)
	Apply the parameterisation. More...
const DihedralAtoms &	GetAtoms () const
	Get the atoms this parameterises the angle between. More...
const Dihedral &	GetDihedral () const
	Get the dihedral that is parameterised. More...
const TypeCounts &	GetMappedTypeCounts () const
const TypeGroup &	GetMostCommonType () const
	Get the mode of mapped bond types. More...
void	MappedWith (const Dihedral &mapped)
	Obtain details from mapped dihedral. More...
int64_t	NumSourceDihedral () const
	Calculate the number of mapped dihedrals. More...
	operator bool () const
bool	operator!= (const ParamDihedral &dhd) const
bool	operator< (const ParamDihedral &dhd) const
bool	operator<= (const ParamDihedral &dhd) const
ParamDihedral &	operator= (const ParamDihedral &)=default
ParamDihedral &	operator= (ParamDihedral &&)=default
bool	operator== (const ParamDihedral &dhd) const
bool	operator> (const ParamDihedral &dhd) const
bool	operator>= (const ParamDihedral &dhd) const

Friends
std::ostream &	operator<< (std::ostream &os, const ParamDihedral &dhd)
class	ParamMolecule

Member Typedef Documentation

DihedralAtoms

using DihedralAtoms = stdx::quad<Atom>

Type giving the atoms this parameterised dihedral is between.

TypeCounts

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

TypeGroup

using TypeGroup = std::vector<FFDihedral>

Type giving counts of each mapped dihedral type.

Constructor & Destructor Documentation

ParamDihedral() [1/4]

ParamDihedral ( )

default

ParamDihedral() [2/4]

ParamDihedral ( const ParamDihedral &  )

default

ParamDihedral() [3/4]

ParamDihedral ( ParamDihedral &&  )

default

~ ParamDihedral()

~ ParamDihedral ( )

default

ParamDihedral() [4/4]

ParamDihedral	(	DihedralAtoms	atms,
		const Dihedral &	dhd
	)

Normal constructor.

Parameters

a,b,c,d

the atoms which mark the parameterised dihedral.

Member Function Documentation

ApplyParameterisation()

bool ApplyParameterisation

(

bool

self_consistent

)

Apply the parameterisation.

Applies the parameteristion. Doing so sets the dihedral 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.

GetAtoms()

const DihedralAtoms& GetAtoms

(

)

const

Get the atoms this parameterises the angle between.

Returns

the three atoms defining the angle this parameterises.

GetDihedral()

const Dihedral& GetDihedral

(

)

const

Get the dihedral that is parameterised.

Returns

the parameterised dihedral.

GetMappedTypeCounts()

const TypeCounts& GetMappedTypeCounts

(

)

const

GetMostCommonType()

const TypeGroup& GetMostCommonType

(

)

const

Get the mode of mapped bond types.

Returns

the most commonly mapped bond type.

MappedWith()

void MappedWith

(

const Dihedral &

mapped

)

Obtain details from mapped dihedral.

Parameters

mapped

the dihedral matched.

NumSourceDihedral()

int64_t NumSourceDihedral

(

)

const

Calculate the number of mapped dihedrals.

Returns

the number of dihedrals which have currently been mapped.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const ParamDihedral &  dhd ) const

inline

operator<()

bool operator<

(

const ParamDihedral &

dhd

)

const

operator<=()

bool operator<= ( const ParamDihedral &  dhd ) const

inline

operator=() [1/2]

ParamDihedral& operator= ( ParamDihedral &&  )

default

operator=() [2/2]

ParamDihedral& operator= ( const ParamDihedral &  )

default

operator==()

bool operator==

(

const ParamDihedral &

dhd

)

const

operator>()

bool operator>

(

const ParamDihedral &

dhd

)

const

operator>=()

bool operator>= ( const ParamDihedral &  dhd ) const

inline

Friends And Related Function Documentation

operator<<

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

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