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README.md

Gem Version Build Status Maintainability Inline docs Test Coverage

Ilm

Ilm is a Ruby gem for Chemistry, which supports the calculation of molecular mass of compound, balancing chemical equations and efficient handling of states of chemical species.

We aim to make Ilm easy to use, fast and accurate chemistry library, with complete test coverage.

Installation

Add this line to your application's Gemfile:

gem 'ilm'

And then execute:

$ bundle

Or install it yourself as:

$ gem install ilm

Modules

  • Structrues
  • Chemistry

Structures

  • Pipe

Chemistry

  • Element
  • Compound
  • Reaction

Element

  • H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K , Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Fr, Ra, Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr, Rf, Db, Sg, Bh, Hs, Mt,
  • attributes: symbol, name, atomic_number, atomic_mass
  • methods: get_by_* (* can be any of the attributes)

Compound

  • attributes: formula, molecular_mass, constituents
  • methods: new('compound formula')

Reaction

  • attributes: equation, is_valid, is_balanced, species, balanced_eqn
  • methods: new(equation: "Put your reaction string here", rate_equation: "r_{CaCo3} = k[CaO]")
  • For eg: (equation: '2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)', rate_equation: "rNa = k[HCl]")

Usage

$ Ilm::Chemistry::Element.get_by_symbol "H"
=> #<Ilm::Chemistry::Element:0x000000025e5ab8 @name="Hydrogen", @symbol="H", @atomic_number=1, @atomic_mass=#<Unitwise::Measurement value=1.0079 unit=u>>

$ Ilm::Chemistry::Element.get_by_atomic_number 12
=> #<Ilm::Chemistry::Element:0x00000002c87560 @name="Magnesium", @symbol="Mg", @atomic_number=12, @atomic_mass=#<Unitwise::Measurement value=24.305 unit=u>>

$ Ilm::Chemistry::Element.get_by_name "helium" # or "Helium"
=> #<Ilm::Chemistry::Element:0x00000002ca66e0 @name="Helium", @symbol="He", @atomic_number=2, @atomic_mass=#<Unitwise::Measurement value=4.002602 unit=u>>

$ Ilm::Chemistry::Compound.new("CaCO3")
=> #<Ilm::Chemistry::Compound:0x00000002a65340 @formula="CaCO3", @constituents={"Ca"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c805a8 @name="Calcium", @symbol="Ca", @atomic_number=20, @atomic_mass=#<Unitwise::Measurement value=40.078 unit=u>>, :atom_count=>1}, "C"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c8f6e8 @name="Carbon", @symbol="C", @atomic_number=6, @atomic_mass=#<Unitwise::Measurement value=12.0107 unit=u>>, :atom_count=>1}, "O"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c8dc30 @name="Oxygen", @symbol="O", @atomic_number=8, @atomic_mass=#<Unitwise::Measurement value=15.9996 unit=u>>, :atom_count=>3}}, @molecular_mass=#<Unitwise::Measurement value=100.0875 unit=u>>

$ Ilm::Chemistry::Reaction.new(equation: 'KMnO4 + HCl >> KCl + MnCl2 + H2O + Cl2').balanced_eqn
 => "2KMnO4 + 16HCl >> 2KCl + 2MnCl2 + 8H2O + 5Cl2"

$ Ilm::Chemistry::Reaction.new(equation: '2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)').equation
 => "2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)" 
 
$ Ilm::Chemistry::Reaction.new(equation: '2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)').is_valid
=> true 
 
$ Ilm::Chemistry::Reaction.new(equation: '2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)').is_balanced
=> true 
 
$ Ilm::Chemistry::Reaction.new(equation: '2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)').species
=> {:reactants=>{"Na"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002ca6910 @formula="Na", @constituents={"Na"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c88e10 @name="Sodium", @symbol="Na", @atomic_number=11, @atomic_mass=#<Unitwise::Measurement value=22.9897 unit=u>>, :atom_count=>1}}, @molecular_mass=#<Unitwise::Measurement value=22.9897 unit=u>>, :stoichiometry=>2, :state=>"solid"}, "HCl"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002c90ed0 @formula="HCl", @constituents={"H"=>{:element=>#<Ilm::Chemistry::Element:0x000000025e5ab8 @name="Hydrogen", @symbol="H", @atomic_number=1, @atomic_mass=#<Unitwise::Measurement value=1.0079 unit=u>>, :atom_count=>1}, "Cl"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c82c90 @name="Chlorine", @symbol="Cl", @atomic_number=17, @atomic_mass=#<Unitwise::Measurement value=35.453 unit=u>>, :atom_count=>1}}, @molecular_mass=#<Unitwise::Measurement value=36.4609 unit=u>>, :stoichiometry=>2, :state=>"aqueous"}}, :products=>{"NaCl"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002c73bf0 @formula="NaCl", @constituents={"Na"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c88e10 @name="Sodium", @symbol="Na", @atomic_number=11, @atomic_mass=#<Unitwise::Measurement value=22.9897 unit=u>>, :atom_count=>1}, "Cl"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c82c90 @name="Chlorine", @symbol="Cl", @atomic_number=17, @atomic_mass=#<Unitwise::Measurement value=35.453 unit=u>>, :atom_count=>1}}, @molecular_mass=#<Unitwise::Measurement value=58.4427 unit=u>>, :stoichiometry=>2, :state=>"aqueous"}, "H2"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002c34180 @formula="H2", @constituents={"H"=>{:element=>#<Ilm::Chemistry::Element:0x000000025e5ab8 @name="Hydrogen", @symbol="H", @atomic_number=1, @atomic_mass=#<Unitwise::Measurement value=1.0079 unit=u>>, :atom_count=>2}}, @molecular_mass=#<Unitwise::Measurement value=2.0158 unit=u>>, :stoichiometry=>1, :state=>"gaseous"}}}

$ Ilm::Chemistry::Reaction.new(equation: '2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)')
=> #<Ilm::Chemistry::Reaction:0x00000002ce22f8 @equation="2Na(s) + 2HCl(aq) >> 2NaCl(aq) + H2(g)", @species={:reactants=>{"Na"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002ce1d80 @formula="Na", @constituents={"Na"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c88e10 @name="Sodium", @symbol="Na", @atomic_number=11, @atomic_mass=#<Unitwise::Measurement value=22.9897 unit=u>>, :atom_count=>1}}, @molecular_mass=#<Unitwise::Measurement value=22.9897 unit=u>>, :stoichiometry=>2, :state=>"solid"}, "HCl"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002cabdc0 @formula="HCl", @constituents={"H"=>{:element=>#<Ilm::Chemistry::Element:0x000000025e5ab8 @name="Hydrogen", @symbol="H", @atomic_number=1, @atomic_mass=#<Unitwise::Measurement value=1.0079 unit=u>>, :atom_count=>1}, "Cl"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c82c90 @name="Chlorine", @symbol="Cl", @atomic_number=17, @atomic_mass=#<Unitwise::Measurement value=35.453 unit=u>>, :atom_count=>1}}, @molecular_mass=#<Unitwise::Measurement value=36.4609 unit=u>>, :stoichiometry=>2, :state=>"aqueous"}}, :products=>{"NaCl"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002c8cda8 @formula="NaCl", @constituents={"Na"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c88e10 @name="Sodium", @symbol="Na", @atomic_number=11, @atomic_mass=#<Unitwise::Measurement value=22.9897 unit=u>>, :atom_count=>1}, "Cl"=>{:element=>#<Ilm::Chemistry::Element:0x00000002c82c90 @name="Chlorine", @symbol="Cl", @atomic_number=17, @atomic_mass=#<Unitwise::Measurement value=35.453 unit=u>>, :atom_count=>1}}, @molecular_mass=#<Unitwise::Measurement value=58.4427 unit=u>>, :stoichiometry=>2, :state=>"aqueous"},"H2"=>{:compound=>#<Ilm::Chemistry::Compound:0x00000002c6f938 @formula="H2", @constituents={"H"=>{:element=>#<Ilm::Chemistry::Element:0x000000025e5ab8 @name="Hydrogen", @symbol="H", @atomic_number=1, @atomic_mass=#<Unitwise::Measurement value=1.0079 unit=u>>, :atom_count=>2}}, @molecular_mass=#<Unitwise::Measurement value=2.0158 unit=u>>, :stoichiometry=>1, :state=>"gaseous"}}}, @is_valid=true, @is_balanced=true> 

Development

After checking out the repo, run bin/setup to install dependencies. Then, run rake spec to run the tests. You can also run bin/console for an interactive prompt that will allow you to experiment.

To install this gem onto your local machine, run bundle exec rake install. To release a new version, update the version number in version.rb, and then run bundle exec rake release, which will create a git tag for the version, push git commits and tags, and push the .gem file to rubygems.org.

Contributing

Bug reports and pull requests are welcome on GitHub at https://github.com/ilm-labs/ilm. This project is intended to be a safe, welcoming space for collaboration, and contributors are expected to adhere to the Contributor Covenant code of conduct.

License

The gem is available as open source under the terms of the MIT License.

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