public static double getTotalNaturalAbundance ( IMolecularFormula formula ) { double abundance = 1.0 ; for ( IIsotope isotope : formula . isotopes ( ) ) { if ( isotope . getNaturalAbundance ( ) == null ) return 0.0 ; abundance = abundance * Math . pow ( isotope . getNaturalAbundance ( ) , formula . getIsotopeCount ( isotope ) ) ; } return abundance / Math . pow ( 100 , getAtomCount ( formula ) ) ; }
Get the summed natural abundance of all isotopes from an MolecularFormula . Assumes abundances to be preset and will return 0 . 0 if not .