Class: Mspire::Isotope

Inherits:
Object
  • Object
show all
Defined in:
lib/mspire/isotope.rb,
lib/mspire/isotope/aa.rb,
lib/mspire/isotope/distribution.rb,
lib/mspire/isotope/distribution.rb

Defined Under Namespace

Modules: AA, Distribution Classes: Updater

Constant Summary collapse

MEMBERS = 
[:atomic_number, :element, :mass_number, :atomic_mass, :relative_abundance, :average_mass, :mono]
INFO_FILE = 
'nist_isotope_info.yml'
INFO_FILE_FULL_PATH = 
File.expand_path(File.dirname(__FILE__) + "/isotope/#{INFO_FILE}")
ISOTOPES = 
YAML.load_file(INFO_FILE_FULL_PATH).map {|ar| Mspire::Isotope.new *ar }
BY_ELEMENT = 
ISOTOPES.group_by(&:element)

Class Method Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(*args) ⇒ Isotope

Returns a new instance of Isotope.



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# File 'lib/mspire/isotope.rb', line 12

def initialize(*args)
  MEMBERS.zip(args) {|k,val| self.send("#{k}=", val) }
end

Class Method Details

.from_nist_line(*args) ⇒ Object

Creates an isotope from a nist entry. Sets mono to false, which is not always correct (but needs to be corrected with additional info)



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# File 'lib/mspire/isotope.rb', line 18

def self.from_nist_line(*args)
  # atomic_number and mass_number are ints
  [0,2].each {|i| args[i] = args[i].to_i }
  # element is a downcase sym
  args[1] = args[1].downcase.to_sym
  # atomic_mass, relative_abundance, and average_mass as floats
  [3, 4, 5].each {|i| args[i] = args[i][/([\w.]*)/].to_f }
  # by default call every isotope the non-monoisotopic peak
  # (will correct it as a group)
  args << false
  self.new(*args)
end