39 [(std::int8_t)PeptideIon::b] = 0,
40 [(std::int8_t)PeptideIon::bstar] = -
MASSNH3,
41 [(std::int8_t)PeptideIon::bo] = -
MASSH2O,
42 [(std::int8_t)PeptideIon::a] = -
MASSCO,
45 [(std::int8_t)PeptideIon::bp] = -1,
46 [(std::int8_t)PeptideIon::c] =
MASSNH3,
49 [(std::int8_t)PeptideIon::yo] = 0,
51 [(std::int8_t)PeptideIon::yp] = -1,
66 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
67 std::vector<Aa>::const_iterator it(peptide.
begin());
68 std::vector<Aa>::const_iterator end(peptide.
end());
76 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
77 pappso_double cumulative_mass = it->getMass() - nter_internal;
78 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
85 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
89 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__
90 <<
" cumulative_mass=" << cumulative_mass;
91 cumulative_mass += it->getMass();
93 (it->getLetter() ==
'P'))
104 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
105 std::vector<Aa>::const_reverse_iterator rit(peptide.
rbegin());
106 std::vector<Aa>::const_reverse_iterator ritf(peptide.
rbegin());
107 std::vector<Aa>::const_reverse_iterator rend(peptide.
rend());
109 cumulative_mass = rit->getMass() - cter_internal;
111 (ritf->getLetter() ==
'P'))
118 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
127 cumulative_mass += rit->getMass();
129 (ritf != peptide.
rend()) && (ritf->getLetter() ==
'P'))
141 qDebug() << __FILE__ <<
" " << __FUNCTION__ <<
" " << __LINE__;
146 std::vector<pappso_double> &mass_list,
PeptideIon ion_type)
const
158 mass_list.push_back(mass +
m_ionDeltaMz[(std::int8_t)ion_type]);
165 unsigned int charge)
const
185 std::vector<SimplePeakIonMatch> &peak_match_list,
189 unsigned int charge)
const
191 std::vector<pappso_double> mass_list;
197 std::vector<pappso_double>::iterator it_mz = mass_list.begin();
198 std::vector<pappso_double>::iterator it_mz_end = mass_list.end();
201 std::vector<DataPoint>::const_iterator it_peak = spectrum.begin();
202 std::vector<DataPoint>::const_iterator it_peak_end = spectrum.end();
203 unsigned int ion_size = 1;
204 while((it_peak != it_peak_end) && (it_mz != it_mz_end))
206 MzRange massrange(it_peak->x, precision);
207 if((*it_mz) > massrange.
upper())
212 if((*it_mz) < massrange.
lower())
218 peak_match_list.push_back(
219 {(*it_peak), ion_type, ion_size, charge, (*it_mz)});