Package chemaxon.calculations.nmr

Class NMRMultiplet

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

  • Constructor Details

    • NMRMultiplet

      public NMRMultiplet(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 NMRErrorClassification getShiftErrorClassification()
      Returns error classification of the chemical shift.
      Returns:
      Chemical shift error classification.

    • setShiftErrorClassification

      public void setShiftErrorClassification(NMRErrorClassification shiftErrorClassification)
      Sets error classification of the chemical shift.
      Parameters:
      shiftErrorClassification - Chemical shift error classification.