bool
assign_masses::operator()( adcontrols::MSAssignedMasses& assignedMasses
, const adcontrols::MassSpectrum& centroid
, const adcontrols::MSReferences& references
, int mode
, int fcn )
{
using adportable::array_wrapper;
using adcontrols::MSReferences;
array_wrapper<const double> masses( centroid.getMassArray(), centroid.size() );
array_wrapper<const double> intens( centroid.getIntensityArray(), centroid.size() );
for ( MSReferences::vector_type::const_iterator it = references.begin(); it != references.end(); ++it ) {
double exactMass = it->exact_mass();
array_wrapper<const double>::const_iterator lBound = std::lower_bound( masses.begin(), masses.end(), exactMass - tolerance_ );
array_wrapper<const double>::const_iterator uBound = std::lower_bound( masses.begin(), masses.end(), exactMass + tolerance_ );
if ( lBound != masses.end() ) {
size_t lIdx = std::distance( masses.begin(), lBound );
size_t uIdx = std::distance( masses.begin(), uBound );
// find closest
size_t cIdx = lIdx;
for ( size_t i = lIdx + 1; i < uIdx; ++i ) {
double d0 = std::abs( masses[ cIdx ] - exactMass );
double d1 = std::abs( masses[ i ] - exactMass );
if ( d1 < d0 )
cIdx = i;
}
// find highest
array_wrapper<const double>::const_iterator hIt = std::max_element( intens.begin() + lIdx, intens.begin() + uIdx );
if ( *hIt < threshold_ )
continue;
size_t idx = std::distance( intens.begin(), hIt );
adcontrols::MSAssignedMass assigned( uint32_t( std::distance( references.begin(), it ) )
, fcn
, uint32_t(idx) // idMassSpectrum (index on centroid peak)
, it->display_formula()
, it->exact_mass()
, centroid.getTime( idx )
, masses[ idx ]
, it->enable()
, false // flags
, mode );
// duplicate assign check
adcontrols::MSAssignedMasses::vector_type::iterator assignIt =
std::find_if( assignedMasses.begin(), assignedMasses.end(), [&]( const adcontrols::MSAssignedMass& a ){
return a.idPeak() == idx && a.idMassSpectrum() == unsigned(fcn);
});
if ( assignIt != assignedMasses.end() ) {
// already assined to another refernce
if ( std::fabs( assignIt->exactMass() - assignIt->mass() ) >
std::fabs( assigned.exactMass() - assigned.mass() ) ) {
*assignIt = assigned; // replace
}
} else
assignedMasses << assigned;
}
}
return true;
}
