#29 calculated mass not consistent across replicate searches

[Jimmy Eng]

The calculated mass (calc_neutral_pep_mass in the pep.xml output) can vary at the 6th decimal point between replicate searches. To address this precision issue, possibly recalculate the mass during post processing. Within 5 replicate searches of ~58K spectra, this shows up in about 10 to 30 of the output PSMs.

[Jimmy Eng]

In CalculateSP(), evaluate code below.

double dNewMass = dBion

• g_staticParams.massUtility.pdAAMassFragment[(int)pOutput[i].szPeptide[iLenMinus1]]
• (pOutput[i].piVarModSites[iLenMinus1] != 0 ? pOutput[i].pdVarModSites[iLenMinus1] : 0.0)
• g_staticParams.staticModifications.dAddCterminusProtein
• Oxygen_Mono + Hydrogen_Mono + Hydrogen_Mono;