bool
fitter::operator()( MassSpectrum& ms ) const
{
if ( coeffs_.empty() )
return false;
const double * masses = ms.getMassArray();
if ( coeffs_.size() == 1 ) {
// relative error correction
for ( size_t i = 0; i < ms.size(); ++i ) {
double mass = masses[ i ] - masses[ i ] * coeffs_[ 0 ];
ms.setMass( i, mass );
}
} else {
for ( size_t i = 0; i < ms.size(); ++i ) {
double mass = masses[i] - adportable::polfit::estimate_y( coeffs_, masses[ i ] );
ms.setMass( i, mass );
}
}
return true;
}
bool
Targeting::find_candidate( const MassSpectrum& ms, int fcn, bool polarity_positive, const std::vector< charge_adduct_type >& list )
{
double tolerance = (method_) ? method_->tolerance( method_->toleranceMethod() ) : 0.010;
detail::target_finder< const double * > finder( ms.getMassArray(), ms.getMassArray() + ms.size(), tolerance );
for ( auto& formula : active_formula_ ) {
double target_mass = formula.second; // search 'M'
if ( finder( target_mass ) )
candidates_.push_back( Candidate( uint32_t( finder.pos_.second /*idx*/), fcn, 1/*charge*/, finder.pos_.first /*error*/, formula.first /*formula*/ ) );
}
(void)polarity_positive; // this will be necessary for account an electron mass, todo
for ( auto& adduct : list ) {
for ( auto& formula : active_formula_ ) {
double target_mass = (formula.second /* M */ + std::get<0>( adduct /*mass*/ )) / std::get<2>( adduct /*charge*/ );
if ( finder( target_mass ) )
candidates_.push_back( Candidate( uint32_t( finder.pos_.second ), fcn, std::get<2>( adduct ), finder.pos_.first, formula.first + "+" + std::get<1>( adduct ) ) );
}
}
return true;
}
