Package chemaxon.calculations.nmr

Class NMRShift

java.lang.Object
chemaxon.calculations.nmr.NMRShift
@PublicApi public class NMRShift extends Object
NMR chemical shift class.

  • Constructor Details

    • NMRShift

      public NMRShift(int atomIndex, double shift)
      Constructor.
      Parameters:
      atomIndex - Index of the atom under examination.
      shift - Chemical shift.

  • Method Details

    • 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 NMRErrorClassification getShiftErrorClassification()
      Returns the error classification of the stored chemical shift.
      Returns:
      Shift error classification.

    • setClassification

      public void setClassification(NMRErrorClassification classification)
      Sets the error classification of the stored chemical shift.
      Parameters:
      classification - Shift error classification.

    • toString

      public String toString()
      Overrides:
      toString in class Object