public MassDistribution GetMassDistribution(Molecule molecule, double massShift, int charge)
{
var emptyMassDistribution = new MassDistribution(MassResolution, MinAbundance);
var massDistribution = emptyMassDistribution;
foreach (var entry in molecule)
{
massDistribution = massDistribution.Add(emptyMassDistribution.Add(IsotopeAbundances[entry.Key]).Multiply(entry.Value));
}
if (charge != 0 || massShift != 0)
{
massDistribution = massDistribution.OffsetAndDivide(massShift - charge * BioMassCalc.MassElectron,
Math.Max(1, Math.Abs(charge)));
}
return(massDistribution);
}
// ReSharper disable once ParameterTypeCanBeEnumerable.Local
private MassDistribution GetMzDistribution(Molecule molecule, int charge, IsotopeAbundances abundances, double unexplainedMass, bool isMassH)
{
// Low resolution to get back only peaks at Dalton (i.e. neutron) boundaries
var md = new MassDistribution(_massResolution, _minimumAbundance);
var result = md;
foreach (var element in molecule)
{
result = result.Add(md.Add(abundances[element.Key]).Multiply(element.Value));
}
return result.OffsetAndDivide(unexplainedMass + charge* (isMassH ? BioMassCalc.MassProton : -BioMassCalc.MassElectron), charge);
}
public MassDistribution GetMassDistribution(Molecule molecule, int charge)
{
var md = new MassDistribution(MassResolution, .00001);
var result = md;
foreach (var element in molecule)
{
result = result.Add(md.Add(IsotopeAbundances[element.Key]).Multiply(element.Value));
}
if (charge != 0)
{
result = result.OffsetAndDivide(charge * ProtonMass, charge);
}
return result;
}
