double
element::chemicalMass( const element& e )
{
std::pair<double, double> sum
= std::accumulate( e.isotopes().begin(), e.isotopes().end()
, std::make_pair( 0.0, 0.0 )
, []( const std::pair<double, double>& a, const toe::isotope& i ){
return std::make_pair( a.first + (i.mass * i.abundance), a.second + i.abundance ); });
//assert( adportable::compare<double>::approximatelyEqual( sum.second, 1.0 ) );
return sum.first;
}
// static
double
element::monoIsotopicMass( const element& e, int isotope )
{
if ( isotope == 0 ) {
// return most abundunt
auto it = std::max_element( e.isotopes().begin(), e.isotopes().end(), []( const toe::isotope& a, const toe::isotope& b ){ return a.abundance < b.abundance; });
if ( it != e.isotopes().end() )
return it->mass;
} else {
// find specified isotope
auto it = std::find_if( e.isotopes().begin(), e.isotopes().end(), [=]( const toe::isotope& a ){ return int ( a.mass + 0.3 ) == isotope; });
if ( it != e.isotopes().end() )
return it->mass;
}
return 0;
}
