Class DipoleResult

java.lang.Object
chemaxon.calculations.dipole.DipoleResult

@PublicAPI public class DipoleResult extends Object
Dipole moment calculation result.
  • Field Details

    • DEBYE_TO_EA

      protected static final double DEBYE_TO_EA
      Debye to eA conversion upon multiplication.
      See Also:
  • Constructor Details

    • DipoleResult

      public DipoleResult(double dipoleX, double dipoleY, double dipoleZ, Molecule mol)
      Constructor. Default unit is Debye, see DipoleResult.Unit.
      Parameters:
      dipoleX - x component of the dipole vector.
      dipoleY - y component of the dipole vector.
      dipoleZ - z component of the dipole vector.
      mol - Input molecule.
    • DipoleResult

      public DipoleResult(double dipoleX, double dipoleY, double dipoleZ, DipoleResult.Unit unit, Molecule mol)
      Constructor.
      Parameters:
      dipoleX - x component of the dipole vector.
      dipoleY - y component of the dipole vector.
      dipoleZ - z component of the dipole vector.
      unit - Dipole unit, see DipoleResult.Unit.
      mol - Input molecule.
  • Method Details

    • getDipoleVector

      public double[] getDipoleVector()
      Returns the dipole moment vector.
      Returns:
      Dipole moment vector.
    • getDipole

      public double getDipole()
      Returns the length of the dipole moment vector.
      Returns:
      Dipole length.
    • getDipoleX

      public double getDipoleX()
      Returns the x component of the dipole moment vector.
      Returns:
      Dipole vector x component.
    • getDipoleY

      public double getDipoleY()
      Returns the y component of the dipole moment vector.
      Returns:
      Dipole vector y component.
    • getDipoleZ

      public double getDipoleZ()
      Returns the z component of the dipole moment vector.
      Returns:
      Dipole vector z component.
    • getMolecule

      public Molecule getMolecule()
      Returns the input molecule of the dipole moment computation.
      Returns:
      Input molecule.
    • setUnit

      public void setUnit(DipoleResult.Unit unit)
      Sets the dipole moment unit, see DipoleResult.Unit.
    • getUnit

      public DipoleResult.Unit getUnit()
      Returns the dipole moment unit.
      Returns:
      Dipole unit, see DipoleResult.Unit.