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Contents
require 'spec_helper'
require 'mspire/isotope'
describe 'Mspire::Isotope constants' do
it 'Mspire::Isotope::ISOTOPES has all the common isotopes and uses Neese by default' do
# frozen
Mspire::Isotope::ISOTOPES.size.should == 288
hydrogen_isotopes = Mspire::Isotope::ISOTOPES.select {|iso| iso.element == :H }
hydrogen_isotopes.size.should == 2
{ atomic_number: 1, element: :H, mass_number: 1, atomic_mass: 1.00782503207, relative_abundance: 0.999844, average_mass: 1.00794, mono: true }.each do |k,v|
hydrogen_isotopes.first.send(k).should == v
end
{atomic_number: 1, element: :H, mass_number: 2, atomic_mass: 2.0141017778, relative_abundance: 0.000156, average_mass: 1.00794, mono: false}.each do |k,v|
hydrogen_isotopes.last.send(k).should == v
end
u = Mspire::Isotope::ISOTOPES.last
{atomic_number: 92, element: :U, mass_number: 238, atomic_mass: 238.0507882, relative_abundance: 0.992742, average_mass: 238.02891, mono: true}.each do |k,v|
u.send(k).should == v
end
end
it 'has all common isotopes by element: Mspire::Isotope::BY_ELEMENT' do
[{atomic_number: 6, element: :C, mass_number: 12, atomic_mass: 12.0, relative_abundance: 0.9891, average_mass: 12.0107, mono: true}, {atomic_number: 6, element: :C, mass_number: 13, atomic_mass: 13.0033548378, relative_abundance: 0.0109, average_mass: 12.0107, mono: false}].zip(Mspire::Isotope::BY_ELEMENT[:C]) do |hash, iso|
hash.each do |k,v|
iso.send(k).should == v
end
end
Mspire::Isotope::BY_ELEMENT[:H].size.should == 2
end
end
Version data entries
13 entries across 13 versions & 1 rubygems