magnes::ChemicalShift Class Reference

Public Member Functions
	ChemicalShift (size_t i)
	ChemicalShift (size_t i, double ev)
	ChemicalShift (size_t i, 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
size_t &	I ()
const magnes::Error &	StandardDeviation () const
void	SetStandardDeviation (double err)
const std::vector< magnes::Error > &	ComputedStandardDeviations () const
std::vector< magnes::Error > &	ComputedStandardDeviations ()
const std::vector< D1Array< double > > &	Distribution () const
std::vector< D1Array< double > > &	Distribution ()
const magnes::D1Array< double > &	AveragedDistribution () const
magnes::D1Array< double > &	AveragedDistribution ()
const magnes::Error &	AveragedStandardDeviation () const
void	SetAveragedStandardDeviation (double err)
void	SetStatisticalWeight (double w)
double	StatisticalWeight () const

Constructor & Destructor Documentation

ChemicalShift() [1/3]

magnes::ChemicalShift::ChemicalShift

(

size_t

i

)

Set an undefined chemical shift for atom i

ChemicalShift() [2/3]

magnes::ChemicalShift::ChemicalShift	(	size_t	i,
		double	ev
	)

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

ChemicalShift() [3/3]

magnes::ChemicalShift::ChemicalShift	(	size_t	i,
		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::ChemicalShift::AveragedDistribution ( ) const

inline

get a conformationally averaged distribution of values

AveragedDistribution() [2/2]

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

inline

get a conformationally averaged distribution of values

AveragedStandardDeviation()

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

inline

Get the conformer averaged standard deviation

AverageValue()

double magnes::ChemicalShift::AverageValue ( ) const

inline

Returns

the conformationally averaged computed value

ComputedStandardDeviations() [1/2]

const std::vector<magnes::Error>& magnes::ChemicalShift::ComputedStandardDeviations ( ) const

inline

return reference to vector with standard deviations for each frame

ComputedStandardDeviations() [2/2]

std::vector<magnes::Error>& magnes::ChemicalShift::ComputedStandardDeviations ( )

inline

return const reference to vector with standard deviations for each frame

ComputedValues() [1/2]

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

inline

Returns

a const vector with computed values for all conformers

ComputedValues() [2/2]

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

inline

Returns

a const vector with computed values for all conformers

Distribution() [1/2]

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

inline

get a distribution of values

Distribution() [2/2]

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

inline

Get a distribution of values

ExperimentalValue()

double magnes::ChemicalShift::ExperimentalValue ( ) const

inline

Returns

the experimental value

HasExperimentalValue()

bool magnes::ChemicalShift::HasExperimentalValue ( ) const

inline

true if a experimental value has been defined

I() [1/2]

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

inline

Returns

index of first coupled nucleus

I() [2/2]

size_t& magnes::ChemicalShift::I ( )

inline

Returns

index of first coupled nucleus

SetAveragedStandardDeviation()

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

inline

Set the conformationally averaged standard deviation

SetAverageValue()

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

inline

set the computed conformationally averaged averaged value

SetExperimentalValue()

void magnes::ChemicalShift::SetExperimentalValue

(

double

ev

)

sets the experimental value

SetStandardDeviation()

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

inline

set the standard deviation error

SetStatisticalWeight()

void magnes::ChemicalShift::SetStatisticalWeight ( double  w )

inline

Set the Weight of the Property ( 1.0 by default ) When taking into account starndard error the total weight would be given by {1}{StatisticalWeight()*^2}

StandardDeviation()

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

inline

Standard deviation error

StatisticalWeight()

double magnes::ChemicalShift::StatisticalWeight ( ) const

inline

return the statistical weight of the property for fitting algoritms

References magnes::operator==().

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

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