/**
* Returns the theoretical m/z for this annotation.
*
* @return the theoretical m/z for this annotation.
*/
public double calcTheoreticalMz() {
double isotopeDelta;
GlycanMassCalculator glycanMassCalculator =
Lookup.getDefault().lookup(GlycanMassCalculator.class);
if (isotopeComposition.isEmpty()) {
isotopeDelta = 0;
} else {
isotopeDelta = MassCalculator.calcIsotopeDelta(isotopeComposition);
}
return glycanMassCalculator.calculateMz(
fragment.calculateMolecularMass(), charge, fragment.getFragmentType())
+ (isotopeDelta + neutralLoss.getMolecularMass()) / charge;
}
@Override
public int hashCode() {
int result = isotopeComposition.hashCode();
result = 31 * result + charge;
result = 31 * result + fragment.hashCode();
result = 31 * result + neutralLoss.hashCode();
return result;
}
@Override
public boolean equals(Object o) {
if (this == o) return true;
if (!(o instanceof GlycanFragAnnotation)) return false;
GlycanFragAnnotation that = (GlycanFragAnnotation) o;
if (charge != that.charge) return false;
if (!fragment.equals(that.fragment)) return false;
if (!isotopeComposition.equals(that.isotopeComposition)) return false;
return neutralLoss.equals(that.neutralLoss);
}