ParamAtom Class Reference

#include <indigox/classes/parameterised.hpp>

Public Types
using	MappedCharge = std::vector< double >
	Type giving all mapped charges. More...
using	TypeCounts = eastl::vector_map< FFAtom, size_t >
	Type giving counts of each mapped atom type. More...

Public Member Functions
	ParamAtom ()=default
	ParamAtom (const ParamAtom &)=default
	ParamAtom (ParamAtom &&)=default
	ParamAtom (const Atom &atm)
	Normal constructor. More...
	~ ParamAtom ()=default
bool	ApplyParameterisation (bool self_consistent)
	Apply the parameterisation. More...
const Atom &	GetAtom () const
	Get the atom this parameterises. More...
const MappedCharge &	GetMappedCharges () const
const TypeCounts &	GetMappedTypeCounts () const
const FFAtom &	GetMostCommonType () const
	Get the mode of mapped atom types. More...
void	MappedWith (const Atom &mapped)
	Obtain details from mapped atom. More...
double	MeadianCharge ()
	Get the median of the charges. More...
double	MeanCharge () const
	Get the mean of the charges. More...
int64_t	NumSourceAtoms () const
	Calculates the number of mapped atoms. More...
	operator bool () const
bool	operator!= (const ParamAtom &atm) const
bool	operator< (const ParamAtom &atm) const
bool	operator<= (const ParamAtom &atm) const
ParamAtom &	operator= (ParamAtom &&)=default
ParamAtom &	operator= (const ParamAtom &)=default
bool	operator== (const ParamAtom &atm) const
bool	operator> (const ParamAtom &atm) const
bool	operator>= (const ParamAtom &atm) const
double	StandardDeviationCharge () const
	Get the standard deviation of the charges. More...

Friends
std::ostream &	operator<< (std::ostream &os, const ParamAtom &atm)
class	ParamMolecule

Member Typedef Documentation

MappedCharge

using MappedCharge = std::vector<double>

Type giving all mapped charges.

TypeCounts

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

Type giving counts of each mapped atom type.

Constructor & Destructor Documentation

ParamAtom() [1/4]

ParamAtom ( )

default

ParamAtom() [2/4]

ParamAtom ( const ParamAtom &  )

default

ParamAtom() [3/4]

ParamAtom ( ParamAtom &&  )

default

~ ParamAtom()

~ ParamAtom ( )

default

ParamAtom() [4/4]

ParamAtom

(

const Atom &

atm

)

Normal constructor.

Parameters

atm	the Atom this is parameterising.

Member Function Documentation

ApplyParameterisation()

bool ApplyParameterisation

(

bool

self_consistent

)

Apply the parameterisation.

Applies the parameteristion. Doing so sets the partial charge on the atom to the mean of the charge, and the atom type to the most common type. Additionally, doing so will mean that no more atoms can be mapped with. If the self_consistent flag is true, there is a requirement that all the mapped atoms 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.

GetAtom()

const Atom& GetAtom

(

)

const

Get the atom this parameterises.

Returns

the atom this parameterises.

GetMappedCharges()

const MappedCharge& GetMappedCharges

(

)

const

GetMappedTypeCounts()

const TypeCounts& GetMappedTypeCounts

(

)

const

GetMostCommonType()

const FFAtom& GetMostCommonType

(

)

const

Get the mode of mapped atom types.

Returns

the most commonly mapped atom type.

MappedWith()

void MappedWith

(

const Atom &

mapped

)

Obtain details from mapped atom.

Parameters

mapped

the atom matched.

MeadianCharge()

double MeadianCharge

(

)

Get the median of the charges.

Returns

the median of the charges.

MeanCharge()

double MeanCharge

(

)

const

Get the mean of the charges.

Returns

the mean of the charges.

NumSourceAtoms()

int64_t NumSourceAtoms

(

)

const

Calculates the number of mapped atoms.

Returns

the number of atoms which have currently been mapped to me.

operator bool()

operator bool ( ) const

inline

operator!=()

bool operator!= ( const ParamAtom &  atm ) const

inline

operator<()

bool operator<

(

const ParamAtom &

atm

)

const

operator<=()

bool operator<= ( const ParamAtom &  atm ) const

inline

operator=() [1/2]

ParamAtom& operator= ( const ParamAtom &  )

default

operator=() [2/2]

ParamAtom& operator= ( ParamAtom &&  )

default

operator==()

bool operator==

(

const ParamAtom &

atm

)

const

operator>()

bool operator>

(

const ParamAtom &

atm

)

const

operator>=()

bool operator>= ( const ParamAtom &  atm ) const

inline

StandardDeviationCharge()

double StandardDeviationCharge

(

)

const

Get the standard deviation of the charges.

Returns

the standard deviation of the charges.

Friends And Related Function Documentation

operator<<

std::ostream& operator<< ( std::ostream &  os, const ParamAtom &  atm  )

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