Package chemaxon.calculations.dipole
Class DipoleResult
java.lang.Object
chemaxon.calculations.dipole.DipoleResult
Dipole moment calculation result.
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Nested Class Summary
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Field Summary
Modifier and TypeFieldDescriptionprotected static final double
Debye to eA conversion upon multiplication. -
Constructor Summary
ConstructorDescriptionDipoleResult
(double dipoleX, double dipoleY, double dipoleZ, DipoleResult.Unit unit, Molecule mol) Constructor.DipoleResult
(double dipoleX, double dipoleY, double dipoleZ, Molecule mol) Constructor. -
Method Summary
Modifier and TypeMethodDescriptiondouble
Returns the length of the dipole moment vector.double[]
Returns the dipole moment vector.double
Returns the x component of the dipole moment vector.double
Returns the y component of the dipole moment vector.double
Returns the z component of the dipole moment vector.Returns the input molecule of the dipole moment computation.getUnit()
Returns the dipole moment unit.void
setUnit
(DipoleResult.Unit unit) Sets the dipole moment unit, seeDipoleResult.Unit
.
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Field Details
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DEBYE_TO_EA
protected static final double DEBYE_TO_EADebye to eA conversion upon multiplication.- See Also:
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Constructor Details
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DipoleResult
Constructor. Default unit is Debye, seeDipoleResult.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.
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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, seeDipoleResult.Unit
.mol
- Input molecule.
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Method Details
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getDipoleVector
public double[] getDipoleVector()Returns the dipole moment vector.- Returns:
- Dipole moment vector.
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getDipole
public double getDipole()Returns the length of the dipole moment vector.- Returns:
- Dipole length.
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getDipoleX
public double getDipoleX()Returns the x component of the dipole moment vector.- Returns:
- Dipole vector x component.
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getDipoleY
public double getDipoleY()Returns the y component of the dipole moment vector.- Returns:
- Dipole vector y component.
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getDipoleZ
public double getDipoleZ()Returns the z component of the dipole moment vector.- Returns:
- Dipole vector z component.
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getMolecule
Returns the input molecule of the dipole moment computation.- Returns:
- Input molecule.
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setUnit
Sets the dipole moment unit, seeDipoleResult.Unit
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getUnit
Returns the dipole moment unit.- Returns:
- Dipole unit, see
DipoleResult.Unit
.
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