Class Shift

    • 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.