chemaxon.calculations.nmr

Class Shift

java.lang.Object

chemaxon.calculations.nmr.Shift

@PublicAPI
public class Shift
extends java.lang.Object

NMR chemical shift class.

Author:

Csaba Fábri

Constructor Summary

Constructors

Constructor and Description
Shift(int atomIndex, double shift) Constructor.

Method Summary

Modifier and Type	Method and Description
int	getAtomIndex() Returns the atom index.
double	getShift() Returns the chemical shift.
double	getShiftError() Returns the error (confidence interval radius) of the shift.
chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification	getShiftErrorClassification() Returns the error classification of the stored chemical shift.
void	scaleShift(double scale) Scales the stored chemical shift and shift standard deviation values.
void	setAtomIndex(int atomIndex) Sets the atom index.
void	setClassification(chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification classification) Sets the error classification of the stored chemical shift.
void	setShift(double shift) Sets the chemical shift.
void	setShiftError(double error) Sets the error (confidence interval radius) of the shift.
java.lang.String	toString()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Constructor Detail

Shift

public Shift(int atomIndex,
             double shift)

Constructor.

Parameters:

atomIndex - Index of the atom under examination.

shift - Chemical shift.

Method Detail

setAtomIndex

public void setAtomIndex(int atomIndex)

Sets the atom index.

Parameters:

atomIndex - atom index.

getAtomIndex

public int getAtomIndex()

Returns the atom index.

Returns:

Atom index.

setShift

public void setShift(double shift)

Sets the chemical shift.

Parameters:

shift - Chemical shift.

getShift

public double getShift()

Returns the chemical shift.

Returns:

Chemical shift.

scaleShift

public void scaleShift(double scale)

Scales the stored chemical shift and shift standard deviation values.

Parameters:

scale - Scaling factor.

getShiftError

public double getShiftError()

Returns the error (confidence interval radius) of the shift.

Returns:

Shift error.

setShiftError

public void setShiftError(double error)

Sets the error (confidence interval radius) of the shift.

Parameters:

error - Shift error.

getShiftErrorClassification

public chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification getShiftErrorClassification()

Returns the error classification of the stored chemical shift.

Returns:

Shift error classification.

setClassification

public void setClassification(chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification classification)

Sets the error classification of the stored chemical shift.

Parameters:

classification - Shift error classification.

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object