Package chemaxon.calculations.nmr

Class Shift

java.lang.Object
chemaxon.calculations.nmr.Shift
@PublicAPI public class Shift extends Object
NMR chemical shift class.

  • Constructor Summary

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

  • Method Summary

    Modifier and Type
    Method
    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.
    String
    toString()
     

    Methods inherited from class java.lang.Object

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

  • Constructor Details

    • Shift

      public Shift(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 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 String toString()
      Overrides:
      toString in class Object