Module: Mspire::Isotope::Distribution

Defined in:
lib/mspire/isotope/distribution.rb,
lib/mspire/isotope/distribution.rb

Constant Summary collapse

NORMALIZE = 
:total

Class Method Summary collapse

Class Method Details

.calculate(molecular_formula_like, normalize = NORMALIZE, percent_cutoff = nil, isotope_table = Mspire::Isotope::BY_ELEMENT) ⇒ Object 



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# File 'lib/mspire/isotope/distribution.rb', line 115

def calculate(molecular_formula_like, normalize=NORMALIZE, percent_cutoff=nil, isotope_table=Mspire::Isotope::BY_ELEMENT)
  mf = to_mf(molecular_formula_like)
  mf.isotope_distribution(normalize, percent_cutoff, isotope_table)
end

.spectrum(molecular_formula_like, normalize = NORMALIZE, percent_cutoff = nil, isotope_table = Mspire::Isotope::BY_ELEMENT) ⇒ Object 



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# File 'lib/mspire/isotope/distribution.rb', line 120

def spectrum(molecular_formula_like, normalize=NORMALIZE, percent_cutoff=nil, isotope_table=Mspire::Isotope::BY_ELEMENT)
  mf = to_mf(molecular_formula_like)
  mf.isotope_distribution_spectrum(normalize, percent_cutoff, isotope_table)
end

.to_mf(obj) ⇒ Object 



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# File 'lib/mspire/isotope/distribution.rb', line 111

def to_mf(obj)
  obj.is_a?(Mspire::MolecularFormula) ? obj : Mspire::MolecularFormula.from_any(obj)
end