magnes::CouplingConstant Class Reference

representation of a coupling constant between nuclei More...

#include <couplingconstant.h>

Public Member Functions
	CouplingConstant (size_t i, size_t j)
	CouplingConstant (size_t i, size_t j, double ev)
	CouplingConstant (size_t i, size_t j, double ev, double err)
double	AverageValue () const
double	ExperimentalValue () const
void	SetExperimentalValue (double ev)
bool	HasExperimentalValue () const
void	SetAverageValue (double v)
const std::vector< double > &	ComputedValues () const
std::vector< double > &	ComputedValues ()
const size_t &	I () const
const size_t &	J () const
size_t &	I ()
size_t &	J ()
const magnes::Error &	StandardDeviation () const
void	SetStandardDeviation (double err)
const std::vector< magnes::Error > &	ComputedStandardDeviations () const
std::vector< magnes::Error > &	ComputedStandardDeviations ()
const magnes::Error &	AveragedStandardDeviation () const
void	SetAveragedStandardDeviation (double err)
const std::vector< magnes::D1Array< double > > &	Distribution () const
std::vector< magnes::D1Array< double > > &	Distribution ()
const magnes::D1Array< double > &	AveragedDistribution () const
magnes::D1Array< double > &	AveragedDistribution ()
void	ComputeStatistics ()

Detailed Description

representation of a coupling constant between nuclei

This class allows management of experimental and computed coupling constant values between nuclei and in general pairwise properties

Constructor & Destructor Documentation

CouplingConstant() [1/3]

magnes::CouplingConstant::CouplingConstant	(	size_t	i,
		size_t	j
	)

Build an undefined value coupling constant between atoms i and j

CouplingConstant() [2/3]

magnes::CouplingConstant::CouplingConstant	(	size_t	i,
		size_t	j,
		double	ev
	)

Build a coupling constant between atoms i and j with experimental value ev

CouplingConstant() [3/3]

magnes::CouplingConstant::CouplingConstant	(	size_t	i,
		size_t	j,
		double	ev,
		double	err
	)

Build a coupling constant between atoms i and j with experimental value ev and experimental standard deviation error err

Member Function Documentation

AveragedDistribution() [1/2]

const magnes::D1Array<double>& magnes::CouplingConstant::AveragedDistribution ( ) const

inline

get a conformationally averaged distribution of values

AveragedDistribution() [2/2]

magnes::D1Array<double>& magnes::CouplingConstant::AveragedDistribution ( )

inline

get a conformationally averaged distribution of values

References magnes::operator<<(), and magnes::operator==().

AveragedStandardDeviation()

const magnes::Error& magnes::CouplingConstant::AveragedStandardDeviation ( ) const

inline

Get the conformer averaged standard deviation

AverageValue()

double magnes::CouplingConstant::AverageValue ( ) const

inline

Returns

the conformationally averaged computed value

ComputedValues() [1/2]

const std::vector<double>& magnes::CouplingConstant::ComputedValues ( ) const

inline

Returns

a const vector with computed values for all conformers

ComputedValues() [2/2]

std::vector<double>& magnes::CouplingConstant::ComputedValues ( )

inline

Returns

a const vector with computed values for all conformers

ComputeStatistics()

void magnes::CouplingConstant::ComputeStatistics

(

)

Set the statiscal values from the distribution

Distribution() [1/2]

const std::vector< magnes::D1Array<double> >& magnes::CouplingConstant::Distribution ( ) const

inline

Get a distribution of values for each conformer

Distribution() [2/2]

std::vector< magnes::D1Array<double> >& magnes::CouplingConstant::Distribution ( )

inline

Get a distribution of values for each conformer

ExperimentalValue()

double magnes::CouplingConstant::ExperimentalValue ( ) const

inline

Returns

the experimental value

HasExperimentalValue()

bool magnes::CouplingConstant::HasExperimentalValue ( ) const

inline

true if a experimental value has been defined

I() [1/2]

const size_t& magnes::CouplingConstant::I ( ) const

inline

Returns

index of first coupled nucleus

I() [2/2]

size_t& magnes::CouplingConstant::I ( )

inline

Returns

index of first coupled nucleus

J() [1/2]

const size_t& magnes::CouplingConstant::J ( ) const

inline

Returns

index of second coupled nucleus

J() [2/2]

size_t& magnes::CouplingConstant::J ( )

inline

Returns

index of second coupled nucleus

SetAveragedStandardDeviation()

void magnes::CouplingConstant::SetAveragedStandardDeviation ( double  err )

inline

Set the conformationally averaged standard deviation

SetAverageValue()

void magnes::CouplingConstant::SetAverageValue ( double  v )

inline

set the computed conformationally averaged averaged value

SetExperimentalValue()

void magnes::CouplingConstant::SetExperimentalValue

(

double

ev

)

sets the experimental value

SetStandardDeviation()

void magnes::CouplingConstant::SetStandardDeviation ( double  err )

inline

set the standard deviation error

StandardDeviation()

const magnes::Error& magnes::CouplingConstant::StandardDeviation ( ) const

inline

Standard deviation error

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

• /Users/armando/worksrc/magnes-code/trunk/magnes/core/couplingconstant.h