rubychem 1.0.0 → 1.0.1
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- data/Gemfile.lock +1 -1
- data/README.markdown +2 -7
- data/features/step_definitions/user_starts_program_steps.rb +26 -0
- data/features/step_definitions/user_submits_compound_steps.rb +12 -0
- data/features/support/env.rb +2 -0
- data/features/user_starts_program.feature +10 -0
- data/features/user_submits_compound.feature +19 -0
- data/lib/benchmark.rb +9 -6
- data/lib/{oldrubychem.rb → comments.rb} +2 -2
- data/lib/rubychem/version.rb +1 -1
- data/lib/rubychem_rspec.rb +51 -0
- data/lib/valence.rb +73 -0
- data/rubychem.gemspec +1 -1
- data/spec/rubychem/ruby_chem_spec.rb +30 -0
- data/spec/spec_helper.rb +1 -0
- metadata +41 -42
data/Gemfile.lock
CHANGED
data/README.markdown
CHANGED
@@ -9,10 +9,5 @@ Example:
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# Installation
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*
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* git://github.com/fogonthedowns/rubychem.git
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* ruby script/generate scaffold chem formula:string
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* rake db:migrate
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* Add "include RubyChem" in the application_controller.rb
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* in views/chems/show.html.erb add the following code: Molecular Mass: <%= RubyChem::Chemical.new(@chem.formula.to_s).fw %>
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* gem install rubychem
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@@ -0,0 +1,26 @@
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Given /^I am not yet using the program$/ do
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end
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When /^I start the program$/ do
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chemical = Mass::Compound.new(output)
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chemical.start('H2O')
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end
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Then /^I should see "([^"]*)"$/ do |message|
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output.messages.should include(message)
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end
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class Output
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def messages
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@messages ||= []
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end
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def puts(message)
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messages << message
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end
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end
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def output
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@output ||= Output.new
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end
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Feature: user starts program
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As a user
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I want to start the program
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So that I can find the molecular mass
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Scenario: start game
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Given I am not yet using the program
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When I start the program
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Then I should see "Welcome to RubyChem!"
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And I should see "Enter a Compound:"
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Feature: user submits compound
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The user submits a chemical equation. The program returns the molecular mass
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For the chemical compound the user submits, the program iterates through the equation to return
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the number of atoms. The program multiplies the number of atoms times each specific molecular mass
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and sums the masses. The program returns the total molecular mass
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Scenario Outline: submit compound
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When I submit "<compound>"
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Then the molecular mass should be "<mass>"
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Scenarios: no matches
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| compound | mass |
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| H2O | 18.01 |
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| O | 15.99 |
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| H2SO4 | 97.99 |
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| NaCl | 58.44 |
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| C6H12O6 | 180.12 |
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data/lib/benchmark.rb
CHANGED
@@ -1,32 +1,35 @@
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# The goal is for beta.rb to run faster
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-
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require 'rubygems'
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require 'benchmark'
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load 'rubychem.rb'
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load 'comments.rb'
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iterations = 10000
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a = Benchmark.measure do
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for i in 1..iterations do
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-
RubyChem::Chemical.new("H2O")
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+
RubyChem::Chemical.new("H2O")
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end
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end
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b = Benchmark.measure do
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for i in 1..iterations do
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-
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RubyChem::Compound.new("H2O").fw
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end
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end
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c = Benchmark.measure do
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for i in 1..iterations do
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RubyChem::Chemical.new("H2SO4")
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RubyChem::Chemical.new("H2SO4")
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end
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end
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d = Benchmark.measure do
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for i in 1..iterations do
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-
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RubyChem::Compound.new("H2SO4").fw
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end
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end
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@@ -1,5 +1,5 @@
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-
module
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class
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module RubyChem
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class Compound
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MASSES = { :H => 1.01, :He => 4.00, :Li => 6.94, :Be => 9.01, :B => 10.81, :C => 12.01, :N => 14.01, :F => 19.00, :Ne => 20.18, :S => 32.01, :O => 15.99,
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:Na => 22.99, :Mg => 24.31, :Al => 26.98, :Si => 28.09, :P => 30.97, :Cl => 35.45, :Ar => 39.95, :K => 39.1, :Ca => 40.08, :Sc => 44.96, :Ti => 47.88, :V => 50.94,
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data/lib/rubychem/version.rb
CHANGED
@@ -0,0 +1,51 @@
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module Mass
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class Compound
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MASSES = { :H => 1.01, :He => 4.00, :Li => 6.94, :Be => 9.01, :B => 10.81, :C => 12.01, :N => 14.01, :F => 19.00, :Ne => 20.18, :S => 32.01, :O => 15.99,
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:Na => 22.99, :Mg => 24.31, :Al => 26.98, :Si => 28.09, :P => 30.97, :Cl => 35.45, :Ar => 39.95, :K => 39.1, :Ca => 40.08, :Sc => 44.96, :Ti => 47.88, :V => 50.94,
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:Cr => 52.00, :Mn => 54.94, :Fe => 55.85, :Co => 58.93, :Ni => 58.69, :Cu => 63.55, :Zn => 65.39, :Ga => 69.72, :Ge=> 72.61, :As => 74.92, :Se => 78.96,
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:Br => 79.90, :Kr => 83.80, :Rb => 85.47, :Sr => 87.62, :Y => 88.91, :Zr => 91.22, :Nb => 92.91, :Mo => 95.94, :Te => 98, :Ru => 101.07, :Rh => 102.91,
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:Pd => 106.42, :Ag => 107.87, :Cd => 112.41, :In => 114.82, :Sn => 118.71, :Sb => 121.76, :Te => 127.6, :I => 126.9, :Xe => 131.29, :Cs => 132.9, :Ba => 137.3,
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:La => 138.9, :Hf => 178.5, :Ta => 180.9, :W => 183.9, :Re => 186.2, :Os => 190.2, :Ir => 192.2, :Pt => 195.1, :Au => 197.0, :Hg => 200.6, :Ti => 204.4,
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:Pb => 207.2, :Bi => 209, :Po => 209, :At => 210, :Rn => 222, :Fr => 223, :Ra => 226, :Ac => 227, :Rf => 261, :Db => 262, :Sg => 263, :Bh => 264, :Hs => 265,
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:Mt => 268, :Ds => 271, :Rg => 272 }
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attr_accessor :chem_species, :mm
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def initialize(output)
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@output = output
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end
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def start
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@output.puts 'Welcome to RubyChem!'
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@output.puts 'Enter a Compound:'
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end
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def fw(formula)
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if formula.scan(/\d+$/) == []
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x = formula.gsub(/$/, '1').scan(/[A-za-z]*\d+/)
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speciate(x)
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else
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x = formula.scan(/[A-za-z]*\d+/)
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speciate(x)
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end
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@output.puts @mm.round_to(4).to_s
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end
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private
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def speciate(x)
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@chem_species = x.map { |chem| chem.scan(/[A-Z][^A-Z]*/) }.flatten
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@chem_species.map! {|chem| chem.scan /[A-Z]+|\d+/i }
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atom_masses = @chem_species.map { |(elem, coeff)| MASSES[elem.to_sym] * (coeff || 1).to_f }
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x = atom_masses.map { |int| int.to_f }
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@mm = x.inject(0) { |s,v| s+= v }
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end
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end
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end
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class Float
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def round_to(x)
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(self * 10**x).round.to_f / 10**x
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end
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end
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data/lib/valence.rb
ADDED
@@ -0,0 +1,73 @@
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module RubyChem
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class Valence
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Fillorder = ["1s","2s","2p","3s","3p","4s","3d","4p","5s","4d","5p","6s","4f","5d","6p","7s","5f","6d","7p"]
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attr_accessor :calc_valence
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def initialize(k)
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@mass = k
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determine_valence(@mass)
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@calc_valence = Hash.new
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@calc_valence = calculate_electronic_config
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identify_valence_electrons
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end
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def calculate_electronic_config
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@shell_location = 0
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1.upto(100) do |x|
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until @v <= 0
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shell_electrons = determine_valence_electrons_in_shell(@shell_location)
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@before_subtract = @v
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@v -= shell_electrons
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@calc_valence[Fillorder[@shell_location]] = shell_electrons
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move_on(@v)
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end
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end
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@calc_valence
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end
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private
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def determine_valence(mass)
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@v = (mass / 1).round.to_i
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end
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def determine_valence_electrons_in_shell(x)
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y = Fillorder[x].match(/\D/)[0]
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if y == "s"
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2
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elsif y == "p"
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6
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elsif y == "d"
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10
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elsif y == "f"
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14
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end
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end
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def move_on(v)
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if v > 0
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@shell_location += 1
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else
|
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@calc_valence.delete(@shell_location)
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@calc_valence[Fillorder[@shell_location]] = @before_subtract
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end
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end
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def identify_valence_electrons
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@valence_electrons = Hash.new
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high_number = 0
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@calc_valence.each_key do |x|
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high_number = x.match(/\d/)[0].to_i if x.match(/\d/)[0].to_i > high_number
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end
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@calc_valence.each do |k,x|
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if k.match(/\d/)[0].to_i == high_number
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@valence_electrons[k] = x
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end
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end
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end
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end
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end
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data/rubychem.gemspec
CHANGED
@@ -10,7 +10,7 @@ Gem::Specification.new do |s|
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s.email = ["justin.zollars@gmail.com"]
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s.homepage = "http://www.justinzollars.com"
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s.summary = %q{A ruby chemistry library}
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-
s.description = %q{This is an open source library of chemistry, goodies. I'm dedicating this code to my major professor Arthur Brecher and Graduate PI Dr. Rogers of Bowling Green State University
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s.description = %q{This is an open source library of chemistry, goodies. I'm dedicating this code to my major professor Arthur Brecher and Graduate PI Dr. Rogers of Bowling Green State University}
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s.rubyforge_project = "rubychem"
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@@ -0,0 +1,30 @@
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require 'spec_helper'
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module Mass
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describe Compound do
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let(:output) {double('output').as_null_object}
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let(:chemical) {Compound.new(output)}
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|
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describe "#start" do
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it "sends a welcome message" do
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output.should_receive(:puts).with('Welcome to RubyChem!')
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chemical.start
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end
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it "prompts for the compound" do
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output.should_receive(:puts).with('Enter a Compound:')
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chemical.start
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end
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end
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describe "#fw" do
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context "H2O" do
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it "returns 18.01" do
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chemical.start
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output.should_receive(:puts).with('18.01')
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chemical.fw('H2O')
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end
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end
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end
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end
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end
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data/spec/spec_helper.rb
ADDED
@@ -0,0 +1 @@
|
|
1
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+
require 'ruby_chem'
|
metadata
CHANGED
@@ -1,33 +1,25 @@
|
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1
|
-
--- !ruby/object:Gem::Specification
|
1
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+
--- !ruby/object:Gem::Specification
|
2
2
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name: rubychem
|
3
|
-
version: !ruby/object:Gem::Version
|
4
|
-
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5
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-
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6
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-
- 1
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-
- 0
|
8
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-
- 0
|
9
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-
version: 1.0.0
|
3
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+
version: !ruby/object:Gem::Version
|
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version: 1.0.1
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prerelease:
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6
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platform: ruby
|
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-
authors:
|
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authors:
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8
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- Justin Zollars
|
13
9
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autorequire:
|
14
10
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bindir: bin
|
15
11
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cert_chain: []
|
16
|
-
|
17
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-
date: 2011-11-06 01:00:00 -07:00
|
18
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-
default_executable:
|
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+
date: 2011-11-14 00:00:00.000000000Z
|
19
13
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dependencies: []
|
20
|
-
|
21
|
-
|
22
|
-
|
14
|
+
description: This is an open source library of chemistry, goodies. I'm dedicating
|
15
|
+
this code to my major professor Arthur Brecher and Graduate PI Dr. Rogers of Bowling
|
16
|
+
Green State University
|
17
|
+
email:
|
23
18
|
- justin.zollars@gmail.com
|
24
19
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executables: []
|
25
|
-
|
26
20
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extensions: []
|
27
|
-
|
28
21
|
extra_rdoc_files: []
|
29
|
-
|
30
|
-
files:
|
22
|
+
files:
|
31
23
|
- .DS_Store
|
32
24
|
- .gitignore
|
33
25
|
- Gemfile
|
@@ -35,43 +27,50 @@ files:
|
|
35
27
|
- LICENSE
|
36
28
|
- README.markdown
|
37
29
|
- Rakefile
|
30
|
+
- features/step_definitions/user_starts_program_steps.rb
|
31
|
+
- features/step_definitions/user_submits_compound_steps.rb
|
32
|
+
- features/support/env.rb
|
33
|
+
- features/user_starts_program.feature
|
34
|
+
- features/user_submits_compound.feature
|
38
35
|
- lib/.DS_Store
|
39
36
|
- lib/benchmark.rb
|
40
|
-
- lib/
|
37
|
+
- lib/comments.rb
|
41
38
|
- lib/rubychem.rb
|
42
39
|
- lib/rubychem/version.rb
|
40
|
+
- lib/rubychem_rspec.rb
|
41
|
+
- lib/valence.rb
|
43
42
|
- rubychem.gemspec
|
44
|
-
|
43
|
+
- spec/rubychem/ruby_chem_spec.rb
|
44
|
+
- spec/spec_helper.rb
|
45
45
|
homepage: http://www.justinzollars.com
|
46
46
|
licenses: []
|
47
|
-
|
48
47
|
post_install_message:
|
49
48
|
rdoc_options: []
|
50
|
-
|
51
|
-
require_paths:
|
49
|
+
require_paths:
|
52
50
|
- lib
|
53
|
-
required_ruby_version: !ruby/object:Gem::Requirement
|
51
|
+
required_ruby_version: !ruby/object:Gem::Requirement
|
54
52
|
none: false
|
55
|
-
requirements:
|
56
|
-
- -
|
57
|
-
- !ruby/object:Gem::Version
|
58
|
-
|
59
|
-
|
60
|
-
version: "0"
|
61
|
-
required_rubygems_version: !ruby/object:Gem::Requirement
|
53
|
+
requirements:
|
54
|
+
- - ! '>='
|
55
|
+
- !ruby/object:Gem::Version
|
56
|
+
version: '0'
|
57
|
+
required_rubygems_version: !ruby/object:Gem::Requirement
|
62
58
|
none: false
|
63
|
-
requirements:
|
64
|
-
- -
|
65
|
-
- !ruby/object:Gem::Version
|
66
|
-
|
67
|
-
- 0
|
68
|
-
version: "0"
|
59
|
+
requirements:
|
60
|
+
- - ! '>='
|
61
|
+
- !ruby/object:Gem::Version
|
62
|
+
version: '0'
|
69
63
|
requirements: []
|
70
|
-
|
71
64
|
rubyforge_project: rubychem
|
72
|
-
rubygems_version: 1.
|
65
|
+
rubygems_version: 1.8.10
|
73
66
|
signing_key:
|
74
67
|
specification_version: 3
|
75
68
|
summary: A ruby chemistry library
|
76
|
-
test_files:
|
77
|
-
|
69
|
+
test_files:
|
70
|
+
- features/step_definitions/user_starts_program_steps.rb
|
71
|
+
- features/step_definitions/user_submits_compound_steps.rb
|
72
|
+
- features/support/env.rb
|
73
|
+
- features/user_starts_program.feature
|
74
|
+
- features/user_submits_compound.feature
|
75
|
+
- spec/rubychem/ruby_chem_spec.rb
|
76
|
+
- spec/spec_helper.rb
|