org.expasy.mzjava.proteomics.mol

Class AAMassCalculator

java.lang.Object

org.expasy.mzjava.core.mol.MassCalculator

org.expasy.mzjava.proteomics.mol.AAMassCalculator

public class AAMassCalculator
extends MassCalculator

Version:

1.0

Author:

Oliver Horlacher

Field Summary

Fields inherited from class org.expasy.mzjava.core.mol.MassCalculator

PROTON_MASS

Method Summary

Methods

Modifier and Type	Method and Description
double	calculateMz(double molecularWeight, int charge, IonType ionType) Calculate the m/z for the given neutral molecular weight.
double	calculateNeutralMolecularMass(double mz, int charge) Calculate the neutral molecular weight given a m/z, charge and mass of the charge carrying particle.
double	calculateNeutralMolecularMass(Peak peak)
Composition	getDeltaComposition(IonType ionType)
double	getDeltaMass(IonType ionType)
static AAMassCalculator	getInstance()

Methods inherited from class org.expasy.mzjava.core.mol.MassCalculator

calcIsotopeDelta, calculateAverageMass, calculateAverageMass

Methods inherited from class java.lang.Object

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

Method Detail

getInstance

public static AAMassCalculator getInstance()

calculateNeutralMolecularMass

public double calculateNeutralMolecularMass(double mz,
                                   int charge)

Calculate the neutral molecular weight given a m/z, charge and mass of the charge carrying particle.

Specified by:

calculateNeutralMolecularMass in class MassCalculator

Parameters:

mz - the m/z

charge - the charge

Returns:

the neutral molecular weight

calculateNeutralMolecularMass

public double calculateNeutralMolecularMass(Peak peak)

Specified by:

calculateNeutralMolecularMass in class MassCalculator

calculateMz

public double calculateMz(double molecularWeight,
                 int charge,
                 IonType ionType)

Description copied from class: MassCalculator

Calculate the m/z for the given neutral molecular weight.

Specified by:

calculateMz in class MassCalculator

Parameters:

molecularWeight - the neutral molecular weight

charge - the charge

Returns:

the corresponding m/z

getDeltaMass

public final double getDeltaMass(IonType ionType)

Specified by:

getDeltaMass in class MassCalculator

getDeltaComposition

public final Composition getDeltaComposition(IonType ionType)