Package chemaxon.calculations.nmr

Class Multiplet

java.lang.Object
chemaxon.calculations.nmr.Multiplet
@PublicApi public class Multiplet extends Object
Class for NMR multiplets.
Since:
5.7

  • Constructor Summary

    Constructors
    Constructor
    Description
    Multiplet(boolean couplingNeeded)
    Constructor.

  • Method Summary

    Modifier and Type
    Method
    Description
    void
    addAtom(int index)
    Adds a new atom to this multiplet.
    void
    addCouplingConstants(double[] couplings)
    Adds a new coupling constant array.
    void
    convert(double scaleForShift, double scaleForCoupling)
    Multiplies the parameters of this multiplet (unit conversion).
    void
    generateMultiplet()
    Generates the line positions and intensities of this multiplet.
    int
    getAtomCount()
    Returns the number of atoms in the multiplet.
    int
    getAtomIndex(int i)
    Returns the index of the ith atom of this multiplet.
    int[]
    getAtomIndices()
    Returns the indices of the atoms of this multiplet.
    int[]
    getAtomMap()
     
    double[]
    getCouplingConstants(int i)
    Returns the coupling constants of the ith atom in this multiplet.
    double[]
    getCouplingConstants(int i, NMRSpectrum.Unit unit)
    Returns the coupling constants of the ith atom in this multiplet.
    boolean
    getCouplingNeeded()
    Returns whether spin-spin couplings are taken into account.
    double
    getDefaultValue()
    Returns the default value of the multiplet function.
    double
    getDomainMax()
    Returns the upper end of this multiplet.
    double
    getDomainMin()
    Returns the lower end of this multiplet.
    double
    getFrequency()
    Returns the freuency in MHz.
    double
    getFunctionScale()
    Returns the scaling parameter for the function of this multiplet.
    double
    getHalfWidth()
    Returns the half-width of the NMR lines.
    double
    getIntensity(int i)
    Returns the intensity of the ith line.
    int[]
    getIntesityPattern()
    Returns the intensity pattern of this multiplet.
    double[]
    getLocalMaximumPlaces()
    Returns the local maximum places of the multiplet in ascending order.
    int[]
    getMultiplicities(int i)
    Returns the multiplicities of the ith atom of the multiplet.
    int
    getNetIntensity()
    Returns the net intensity of this multiplet which corresponds to the number of atoms in the multiplet.
    int
    getNumberOfLines()
    Returns the number of NMR lines in this multiplet.
    double[]
    getPeakDomainMax()
    Returns the array of peak upper ends.
    double
    getPeakDomainMax(int i)
    Returns the upper end of the ith peak.
    double[]
    getPeakDomainMin()
    Returns the array of peak lower ends.
    double
    getPeakDomainMin(int i)
    Returns the lower end of the ith peak.
    double
    getPosition(int i)
    Returns the position of the ith NMR line.
    double
    getShift()
    Returns the chemical shift.
    double
    getShiftError()
    Returns the estimated error of the chemical shift.
    chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification
    getShiftErrorClassification()
    Returns error classification of the chemical shift.
    NMRSpectrum.Unit
    getUnit()
    Return the unit.
    double
    getValueAt(double location)
    Returns the value of the multiplet function at a given point.
    void
    setAtomIndex(int i, int index)
    Sets the index of the ith atom of this multiplet.
    void
    setAtomIndices(int[] atomIndices)
    sets the indices of the atoms of this multiplet.
    void
    setCouplingNeeded(boolean couplingNeeded)
    Sets whether spin-spin couplings are taken into account.
    void
    setDomainMax(double domainMax)
    Sets the upper end of this multiplet.
    void
    setDomainMin(double domainMin)
    Sets the lower end of this multiplet.
    void
    setFunctionScale(double functionScale)
    Sets the scaling parameter for the function of this multiplet.
    void
    setHalfWidth(double halfWidth)
    Sets the half-width of the NMR lines.
    void
    setIntensity(int i, double intensity)
    Sets the intensity of the ith NMR line.
    void
    setPeakDomainMax(double[] peakDomainMax)
    Sets the array of peak upper ends.
    void
    setPeakDomainMax(int i, double value)
    Sets the upper end of the ith peak.
    void
    setPeakDomainMin(double[] peakDomainMin)
    Sets the array of peak lower ends.
    void
    setPeakDomainMin(int i, double value)
    Sets the lower end of the ith peak.
    void
    setPosition(int i, double position)
    Sets the position of the ith NMR line.
    void
    setShift(double shift)
    Sets the chemical shift.
    void
    setShiftError(double shiftError)
    Sets the estimated error of the chemical shift.
    void
    setShiftErrorClassification(chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification shiftErrorClassification)
    Sets error classification of the chemical shift.
    String
    toString()
     

    Methods inherited from class java.lang.Object

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

  • Constructor Details

    • Multiplet

      public Multiplet(boolean couplingNeeded)
      Constructor.
      Parameters:
      couplingNeeded - True if spin-spin couplings are taken into account.

  • Method Details

    • generateMultiplet

      public void generateMultiplet()
      Generates the line positions and intensities of this multiplet.

    • getMultiplicities

      public int[] getMultiplicities(int i)
      Returns the multiplicities of the ith atom of the multiplet.
      Parameters:
      i - means that the ith atom of this multiplet is examined.
      Returns:
      Multiplicities of the ith atom of the multiplet.

    • addAtom

      public void addAtom(int index)
      Adds a new atom to this multiplet.
      Parameters:
      index - Index of the atom to be added.

    • convert

      public void convert(double scaleForShift, double scaleForCoupling)
      Multiplies the parameters of this multiplet (unit conversion).
      Parameters:
      scaleForShift - Multiplicative factor for chemical shift-like quantities.
      scaleForCoupling - Multiplicative factor for coupling constant-like quantities.

    • getShift

      public double getShift()
      Returns the chemical shift.
      Returns:
      Chemical shift.

    • setShift

      public void setShift(double shift)
      Sets the chemical shift.
      Parameters:
      shift - Chemical shift.

    • getNetIntensity

      public int getNetIntensity()
      Returns the net intensity of this multiplet which corresponds to the number of atoms in the multiplet.
      Returns:
      Net intensity.

    • getAtomCount

      public int getAtomCount()
      Returns the number of atoms in the multiplet.
      Returns:
      NUmber of atoms.

    • getNumberOfLines

      public int getNumberOfLines()
      Returns the number of NMR lines in this multiplet.
      Returns:
      Number of NMR lines.

    • getPosition

      public double getPosition(int i)
      Returns the position of the ith NMR line.
      Parameters:
      i - Number of the NMR line.
      Returns:
      Position of the ith NMR line.

    • setPosition

      public void setPosition(int i, double position)
      Sets the position of the ith NMR line.
      Parameters:
      i - Number of the NMR line.
      position - Position of the ith NMR line.

    • getIntensity

      public double getIntensity(int i)
      Returns the intensity of the ith line.
      Parameters:
      i - Number of the NMR line.
      Returns:
      Intensity of the ith line.

    • setIntensity

      public void setIntensity(int i, double intensity)
      Sets the intensity of the ith NMR line.
      Parameters:
      i - Number of the NMR line.
      intensity - Intensity of the ith NMR line.

    • getIntesityPattern

      public int[] getIntesityPattern()
      Returns the intensity pattern of this multiplet.
      Returns:
      Array of intensity pattern or empty array if there are no NMR lines in this multiplet.

    • getAtomIndices

      public int[] getAtomIndices()
      Returns the indices of the atoms of this multiplet.
      Returns:
      Atom indices in this multiplet.

    • setAtomIndices

      public void setAtomIndices(int[] atomIndices)
      sets the indices of the atoms of this multiplet.
      Parameters:
      atomIndices - Atom indices in this multiplet.

    • getAtomIndex

      public int getAtomIndex(int i)
      Returns the index of the ith atom of this multiplet.
      Returns:
      ith atom index in this multiplet.

    • setAtomIndex

      public void setAtomIndex(int i, int index)
      Sets the index of the ith atom of this multiplet.

    • getDomainMin

      public double getDomainMin()
      Returns the lower end of this multiplet.
      Returns:
      Lower end.

    • setDomainMin

      public void setDomainMin(double domainMin)
      Sets the lower end of this multiplet.
      Parameters:
      domainMin - Lower end.

    • getDomainMax

      public double getDomainMax()
      Returns the upper end of this multiplet.
      Returns:
      Upper end.

    • setDomainMax

      public void setDomainMax(double domainMax)
      Sets the upper end of this multiplet.
      Parameters:
      domainMax - Upper end.

    • getPeakDomainMin

      public double[] getPeakDomainMin()
      Returns the array of peak lower ends.
      Returns:
      Array of peak lower ends.

    • setPeakDomainMin

      public void setPeakDomainMin(double[] peakDomainMin)
      Sets the array of peak lower ends. Input array is cloned.
      Parameters:
      peakDomainMin - Array of peak lower ends.

    • getPeakDomainMax

      public double[] getPeakDomainMax()
      Returns the array of peak upper ends.
      Returns:
      Array of peak upper ends.

    • setPeakDomainMax

      public void setPeakDomainMax(double[] peakDomainMax)
      Sets the array of peak upper ends. Input array is cloned.
      Parameters:
      peakDomainMax - Array of peak upper ends.

    • getPeakDomainMin

      public double getPeakDomainMin(int i)
      Returns the lower end of the ith peak.
      Parameters:
      i - Peak index.
      Returns:
      Lower end of the ith peak or Double.NaN if there is a problem.

    • setPeakDomainMin

      public void setPeakDomainMin(int i, double value)
      Sets the lower end of the ith peak.
      Parameters:
      i - Peak index.
      value - New lower end.

    • getPeakDomainMax

      public double getPeakDomainMax(int i)
      Returns the upper end of the ith peak.
      Parameters:
      i - Peak index.
      Returns:
      Upper end of the ith peak or Double.NaN if there is a problem.

    • setPeakDomainMax

      public void setPeakDomainMax(int i, double value)
      Sets the upper end of the ith peak.
      Parameters:
      i - Peak index.
      value - New upper end.

    • getHalfWidth

      public double getHalfWidth()
      Returns the half-width of the NMR lines.
      Returns:
      Half-width.

    • setHalfWidth

      public void setHalfWidth(double halfWidth)
      Sets the half-width of the NMR lines.
      Parameters:
      halfWidth - Half-width.

    • getCouplingNeeded

      public boolean getCouplingNeeded()
      Returns whether spin-spin couplings are taken into account.
      Returns:
      True if spin-spin couplings are taken into account.

    • setCouplingNeeded

      public void setCouplingNeeded(boolean couplingNeeded)
      Sets whether spin-spin couplings are taken into account.
      Parameters:
      couplingNeeded - True if spin-spin couplings are taken into account.

    • getCouplingConstants

      public double[] getCouplingConstants(int i)
      Returns the coupling constants of the ith atom in this multiplet.
      Parameters:
      i - atom index
      Returns:
      Coupling constants of the ith atom in this multiplet.

    • getCouplingConstants

      public double[] getCouplingConstants(int i, NMRSpectrum.Unit unit)
      Returns the coupling constants of the ith atom in this multiplet.
      Parameters:
      i - atom index
      unit - reuqested unit
      Returns:
      Coupling constants of the ith atom in this multiplet.

    • getAtomMap

      public int[] getAtomMap()

    • getUnit

      public NMRSpectrum.Unit getUnit()
      Return the unit.
      Returns:
      unit

    • getFrequency

      public double getFrequency()
      Returns the freuency in MHz.
      Returns:
      frequency

    • addCouplingConstants

      public void addCouplingConstants(double[] couplings)
      Adds a new coupling constant array.
      Parameters:
      couplings - Array of coupling constants.

    • toString

      public String toString()
      Overrides:
      toString in class Object

    • getFunctionScale

      public double getFunctionScale()
      Returns the scaling parameter for the function of this multiplet.
      Returns:
      Multiplet function scaling parameter.

    • setFunctionScale

      public void setFunctionScale(double functionScale)
      Sets the scaling parameter for the function of this multiplet.
      Parameters:
      functionScale - Multiplet function scaling parameter.

    • getValueAt

      public double getValueAt(double location)
      Returns the value of the multiplet function at a given point.
      Parameters:
      location - The point where the function has to be evaluated.
      Returns:
      Value of the function.

    • getDefaultValue

      public double getDefaultValue()
      Returns the default value of the multiplet function.
      Returns:
      Default value of multiplet function.

    • getLocalMaximumPlaces

      public double[] getLocalMaximumPlaces()
      Returns the local maximum places of the multiplet in ascending order.
      Returns:
      Local maximum places.

    • getShiftError

      public double getShiftError()
      Returns the estimated error of the chemical shift.
      Returns:
      Chemical shift error.

    • setShiftError

      public void setShiftError(double shiftError)
      Sets the estimated error of the chemical shift.
      Parameters:
      shiftError - Chemical shift error.

    • getShiftErrorClassification

      public chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification getShiftErrorClassification()
      Returns error classification of the chemical shift.
      Returns:
      Chemical shift error classification.

    • setShiftErrorClassification

      public void setShiftErrorClassification(chemaxon.calculations.nmr.NMRCoefficient.ErrorClassification shiftErrorClassification)
      Sets error classification of the chemical shift.
      Parameters:
      shiftErrorClassification - Chemical shift error classification.