// static
bool
mslock::findReferences( mslock& lk, const adcontrols::MassSpectrum& ms, int idx, int fcn )
{
static ChemicalFormula formulaParser;
if ( idx < 0 || fcn < 0 )
return false;
adcontrols::segment_wrapper< const adcontrols::MassSpectrum > segs( ms );
if ( size_t(fcn) >= segs.size() )
return false;
auto& annots = segs[ fcn ].get_annotations();
auto it = std::find_if( annots.begin(), annots.end(), [=]( const adcontrols::annotation& a ){ return a.index() == idx; });
if ( it != annots.end() ) {
const std::string& formula = it->text();
auto list = adcontrols::ChemicalFormula::split( formula );
double exactMass = formulaParser.getMonoIsotopicMass( list );
double matchedMass = segs[ fcn ].getMass( it->index() );
double time = segs[ fcn ].getTime( it->index() );
lk << reference( formula, exactMass, matchedMass, time );
return true;
}
return false;
}
void
MSReference::impl::compute_mass()
{
ChemicalFormula formula;
exactMass_ = formula.getMonoIsotopicMass( formula_ );
if ( ! adduct_or_loss_.empty() ) {
auto adductlist = adcontrols::ChemicalFormula::split( adportable::utf::to_utf8( adduct_or_loss_ ) );
exactMass_ += adcontrols::ChemicalFormula().getMonoIsotopicMass( adductlist );
}
}
void
MSReference::impl::compute_mass()
{
ChemicalFormula formula;
exactMass_ = formula.getMonoIsotopicMass( formula_ );
if ( ! adduct_or_loss_.empty() ) {
std::wstring::size_type sign = adduct_or_loss_.find_first_of( L"+-" );
if ( sign != std::wstring::npos && adduct_or_loss_[ sign ] == L'-' ) {
double lose = formula.getMonoIsotopicMass( adduct_or_loss_.substr( sign ) );
exactMass_ -= lose;
} else {
double adduct = formula.getMonoIsotopicMass( adduct_or_loss_ );
exactMass_ += adduct;
}
// handle electron mass
// if ( polarityPositive_ ) subtract electron
}
}
// static
bool
mslock::findReferences( mslock& lk, const adcontrols::MassSpectrum& ms )
{
static ChemicalFormula formulaParser;
lk.clear();
adcontrols::segment_wrapper< const adcontrols::MassSpectrum > segs( ms );
for ( auto& fms: segs ) {
for ( const auto& a: fms.get_annotations() ) {
if ( a.dataFormat() == annotation::dataFormula && a.index() >= 0 ) {
const std::string& formula = a.text();
double exactMass = formulaParser.getMonoIsotopicMass( formula );
double matchedMass = fms.getMass( a.index() );
double time = fms.getTime( a.index() );
lk << reference( formula, exactMass, matchedMass, time );
}
}
}
return true;
}