39#include "../../peptide/peptidefragmentionlistbase.h"
40#include "../../peptide/peptiderawfragmentmasses.h"
51 std::list<pappso::PeptideIon> ion_list;
52 ion_list.push_back(ion_type);
57 std::list<pappso::PeptideFragmentIonSp> peptide_ion_list =
62 for(
auto &peptide_ion : peptide_ion_list)
64 push_back({peptide_ion.get()->getMz(1), 0});
69 for(std::size_t i = 1; i < size(); i++)
71 at(i).diff_mz = (at(i).mz - at(i - 1).mz);
88 std::vector<double> mass_list;
91 mass_list.push_back(n.mz);
const std::list< PeptideFragmentIonSp > getPeptideFragmentIonSp(PeptideIon ion_type) const
static pappso_double getDeltaMass(PeptideIon ion_type)
pappso::PeptideSp getPeptideSp() const
std::vector< double > getMassList() const
virtual ~PeptideSpectrum()
PeptideSpectrum(const pappso::PeptideSp peptide_sp)
pappso::PeptideSp msp_peptide
tries to keep as much as possible monoisotopes, removing any possible C13 peaks and changes multichar...
PeptideIon
PeptideIon enum defines all types of ions (Nter or Cter)
std::shared_ptr< const Peptide > PeptideSp
const pappso_double MHPLUS(1.007276466879)
const pappso_double MASSH2O((MPROTIUM *2)+MASSOXYGEN)
transform a peptide to SpecGlob spectrum