chemaxon.calculations.dipole

Class DipoleResult

java.lang.Object

chemaxon.calculations.dipole.DipoleResult

public class DipoleResult
extends Object

Dipole moment calculation result.

Author:

Csaba Fabri

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static class	DipoleResult.Unit Dipole moment units.

Field Summary

Fields

Modifier and Type	Field and Description
protected static double	DEBYE_TO_EA Debye to eA conversion upon multiplication.

Constructor Summary

Constructors

Constructor and Description
DipoleResult(double dipoleX, double dipoleY, double dipoleZ, DipoleResult.Unit unit, Molecule mol) Constructor.
DipoleResult(double dipoleX, double dipoleY, double dipoleZ, Molecule mol) Constructor.

Method Summary

Methods

Modifier and Type	Method and Description
double	getDipole() Returns the length of the dipole moment vector.
double[]	getDipoleVector() Returns the dipole moment vector.
double	getDipoleX() Returns the x component of the dipole moment vector.
double	getDipoleY() Returns the y component of the dipole moment vector.
double	getDipoleZ() Returns the z component of the dipole moment vector.
Molecule	getMolecule() Returns the input molecule of the dipole moment computation.
DipoleResult.Unit	getUnit() Returns the dipole moment unit.
void	setUnit(DipoleResult.Unit unit) Sets the dipole moment unit, see DipoleResult.Unit.

Methods inherited from class java.lang.Object

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

Field Detail

DEBYE_TO_EA

protected static final double DEBYE_TO_EA

Debye to eA conversion upon multiplication.

See Also:

Constant Field Values

Constructor Detail

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 Detail

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.

Parameters:

unit -

getUnit

public DipoleResult.Unit getUnit()

Returns the dipole moment unit.

Returns:

Dipole unit, see DipoleResult.Unit.