public MolecularFormula GetAveragineFormula(double mz, int chargeState)
{
var monoIsotopicMass = mz * chargeState - chargeState * decon2LSMercuryDistribution.ChargeCarrierMass;
var empiricalFormula = averagineFormulaCreator.GenerateAveragineFormula(monoIsotopicMass);
return(MolecularFormula.Parse(empiricalFormula));
}
public MolecularFormula GetAveragineFormula(double mz, int chargeState)
{
double monoIsotopicMass = mz * chargeState - chargeState * hornParameters.CCMass;
string empiricalFormula = avergineFormulaCreator.GenerateAveragineFormula(monoIsotopicMass, hornParameters.AveragineFormula, hornParameters.TagFormula);
return(MolecularFormula.Parse(empiricalFormula));
}
public void CreateDistribution(double mass, int chargeState, double resolution)
{
string empiricalFormula = avergineFormulaCreator.GenerateAveragineFormula(mass, hornParameters.AveragineFormula, hornParameters.TagFormula);
this.molecularFormula = MolecularFormula.Parse(empiricalFormula);
this.resolution = resolution;
this.chargeState = chargeState;
CreateDistribution(this.molecularFormula);
}
public void CreateDistribution(double mass, int chargeState, double resolution)
{
var empiricalFormula = averagineFormulaCreator.GenerateAveragineFormula(mass);
MolecularFormula = MolecularFormula.Parse(empiricalFormula);
Resolution = resolution;
ChargeState = chargeState;
CreateDistribution(MolecularFormula);
}