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Contents
require 'mspire/isotope'
require 'mspire/molecular_formula'
module Mspire
module Mass
# takes a molecular formula as a string, hash or MolecularFormula object
# and returns the exact mass.
def self.formula_to_exact_mass(formula)
Mspire::MolecularFormula.from_any(formula).mass
end
MONO_STR = {
'h+' => 1.00727646677,
'e' => 0.0005486, # www.mikeblaber.org/oldwine/chm1045/notes/Atoms/.../Atoms03.htm
'neutron' => 1.0086649156,
}
Mspire::Isotope::BY_ELEMENT.each do |el, isotopes|
MONO_STR[el.to_s] = isotopes.find {|iso| iso.mono }.atomic_mass
end
MONO_STR['h2o'] = %w(h h o).map {|el| MONO_STR[el] }.reduce(:+)
MONO_STR['oh'] = %w(o h).map {|el| MONO_STR[el] }.reduce(:+)
# add on deuterium
MONO_STR['d'] = Mspire::Isotope::BY_ELEMENT[:h].find {|iso| iso.element == :h && iso.mass_number == 2 }.atomic_mass
AVG_STR = {
'h+' => 1.007276, # using Mascot_H_plus mass (is this right for AVG??)
'e' => 0.0005486,
'neutron' => 1.0086649156,
}
Mspire::Isotope::BY_ELEMENT.each do |el, isotopes|
AVG_STR[el.to_s] = isotopes.first.average_mass
end
AVG_STR['h2o'] = %w(h h o).map {|el| AVG_STR[el] }.reduce(:+)
AVG_STR['oh'] = %w(o h).map {|el| AVG_STR[el] }.reduce(:+)
# sets MONO_SYM, MONO, AVG_SYM, and AVG
%w(MONO AVG).each do |type|
const_set "#{type}_SYM", Hash[ const_get("#{type}_STR").map {|k,v| [k.to_sym, v] } ]
const_set type, const_get("#{type}_STR").merge( const_get("#{type}_SYM") )
end
ELECTRON = MONO[:e]
NEUTRON = MONO[:neutron]
H_PLUS = MONO['h+']
end
end
Version data entries
12 entries across 12 versions & 1 rubygems