rubychem 1.0.0 → 1.0.1

data/Gemfile.lock

@@ -1,7 +1,7 @@
 PATH
   remote: .
   specs:
-    rubychem (0.0.1)
+    rubychem (1.0.0)
 
 GEM
   remote: http://rubygems.org/

data/README.markdown

@@ -9,10 +9,5 @@ Example:
 
 # Installation
 
-* cd vendor/plugins
-* git clone
-* git://github.com/fogonthedowns/rubychem.git
-* ruby script/generate scaffold chem formula:string
-* rake db:migrate
-* Add "include RubyChem" in the application_controller.rb
-* in views/chems/show.html.erb add the following code: Molecular Mass: <%= RubyChem::Chemical.new(@chem.formula.to_s).fw %>
+* gem install rubychem
+

data/features/step_definitions/user_starts_program_steps.rb

@@ -0,0 +1,26 @@
+Given /^I am not yet using the program$/ do
+end
+
+When /^I start the program$/ do
+  chemical = Mass::Compound.new(output)
+  chemical.start('H2O')
+end
+
+Then /^I should see "([^"]*)"$/ do |message|
+  output.messages.should include(message)
+end
+
+
+class Output
+  def messages
+    @messages ||= []
+  end
+  
+  def puts(message)
+    messages << message
+  end
+end
+
+def output
+  @output ||= Output.new
+end

data/features/step_definitions/user_submits_compound_steps.rb

@@ -0,0 +1,12 @@
+When /^I submit "([^"]*)"$/ do |formula|
+  @chemical = Mass::Compound.new(output)
+  @chemical.start
+  @chemical.fw(formula)
+end
+
+Then /^the molecular mass should be "([^"]*)"$/ do |mass|
+  output.messages.should include(mass)
+end
+
+
+

data/features/support/env.rb

@@ -0,0 +1,2 @@
+$LOAD_PATH << File.expand_path('../../../lib', __FILE__)
+require 'ruby_chem'

data/features/user_starts_program.feature

@@ -0,0 +1,10 @@
+Feature: user starts program
+  As a user
+  I want to start the program
+  So that I can find the molecular mass
+
+  Scenario: start game
+    Given I am not yet using the program
+    When I start the program
+    Then I should see "Welcome to RubyChem!"
+    And I should see "Enter a Compound:"

data/features/user_submits_compound.feature

@@ -0,0 +1,19 @@
+Feature: user submits compound
+
+  The user submits a chemical equation. The program returns the molecular mass
+
+  For the chemical compound the user submits, the program iterates through the equation to return
+  the number of atoms. The program multiplies the number of atoms times each specific molecular mass 
+  and sums the masses. The program returns the total molecular mass
+
+  Scenario Outline: submit compound
+    When I submit "<compound>"
+    Then the molecular mass should be "<mass>"
+
+    Scenarios: no matches
+      | compound | mass |
+      | H2O | 18.01  |
+      | O | 15.99 |
+      | H2SO4 | 97.99 |
+      | NaCl | 58.44 |
+      | C6H12O6 | 180.12 |

data/lib/benchmark.rb

@@ -1,32 +1,35 @@
 # The goal is for beta.rb to run faster
 
-load 'benchmark'
-load 'oldrubychem.rb'
+require 'rubygems'
+require 'benchmark'
+
 load 'rubychem.rb'
+load 'comments.rb'
+
 
 iterations = 10000
 
 a = Benchmark.measure do
    for i in 1..iterations do
-      RubyChem::Chemical.new("H2O").fw
+      RubyChem::Chemical.new("H2O")
    end
 end
 
 b = Benchmark.measure do
    for i in 1..iterations do
-      RubyChemBeta::Chemical.new("H2O")
+      RubyChem::Compound.new("H2O").fw
    end
 end
 
 c = Benchmark.measure do
    for i in 1..iterations do
-      RubyChem::Chemical.new("H2SO4").fw
+      RubyChem::Chemical.new("H2SO4")
    end
 end
 
 d = Benchmark.measure do
    for i in 1..iterations do
-      RubyChemBeta::Chemical.new("H2SO4")
+      RubyChem::Compound.new("H2SO4").fw
    end
 end
 

data/lib/{oldrubychem.rb → comments.rb}

@@ -1,5 +1,5 @@
-module RubyChemOld
-  class Chemical
+module RubyChem
+  class Compound
   
     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, 
       :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,

data/lib/rubychem/version.rb

@@ -1,3 +1,3 @@
 module Rubychem
-  VERSION = "1.0.0"
+  VERSION = "1.0.1"
 end

data/lib/rubychem_rspec.rb

@@ -0,0 +1,51 @@
+module Mass
+  class Compound
+    
+    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, 
+      :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,
+      :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, 
+      :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, 
+      :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, 
+      :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, 
+      :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,
+      :Mt => 268, :Ds => 271, :Rg => 272 }
+
+    attr_accessor :chem_species, :mm
+    
+    def initialize(output)
+      @output = output
+    end 
+    
+    def start
+      @output.puts 'Welcome to RubyChem!'
+      @output.puts 'Enter a Compound:'
+    end
+
+    def fw(formula)
+      if formula.scan(/\d+$/) == [] 
+         x = formula.gsub(/$/, '1').scan(/[A-za-z]*\d+/)  
+         speciate(x)
+        else      
+         x = formula.scan(/[A-za-z]*\d+/)
+         speciate(x)
+        end
+        @output.puts @mm.round_to(4).to_s
+    end
+    
+    private
+
+    def speciate(x)
+       @chem_species = x.map { |chem| chem.scan(/[A-Z][^A-Z]*/) }.flatten
+       @chem_species.map! {|chem| chem.scan /[A-Z]+|\d+/i }
+       atom_masses = @chem_species.map { |(elem, coeff)| MASSES[elem.to_sym] * (coeff || 1).to_f }
+       x = atom_masses.map { |int| int.to_f } 
+       @mm = x.inject(0) { |s,v| s+= v }
+    end
+  end  
+end
+
+class Float
+  def round_to(x)
+    (self * 10**x).round.to_f / 10**x
+  end
+end

data/lib/valence.rb

@@ -0,0 +1,73 @@
+module RubyChem
+class Valence
+    Fillorder = ["1s","2s","2p","3s","3p","4s","3d","4p","5s","4d","5p","6s","4f","5d","6p","7s","5f","6d","7p"]
+	attr_accessor :calc_valence
+
+	def initialize(k)
+		@mass = k
+		determine_valence(@mass)
+		@calc_valence = Hash.new
+		@calc_valence = calculate_electronic_config
+		identify_valence_electrons
+	end
+
+
+	def calculate_electronic_config
+		@shell_location = 0
+		1.upto(100) do |x|
+		  until @v <= 0
+            shell_electrons = determine_valence_electrons_in_shell(@shell_location)
+            @before_subtract = @v
+         	@v -= shell_electrons       	
+         	@calc_valence[Fillorder[@shell_location]] = shell_electrons
+         	move_on(@v)
+         end
+		 end
+	     @calc_valence
+    end
+
+	private 
+
+	def determine_valence(mass)
+		@v = (mass / 1).round.to_i
+	end
+
+	def determine_valence_electrons_in_shell(x)
+		y = Fillorder[x].match(/\D/)[0]
+	    if y == "s"
+	    	2
+	    elsif y == "p"
+	    	6
+		elsif y == "d"
+			10
+	    elsif y == "f"
+	    	14
+		end
+	end
+
+	def move_on(v)
+		if v > 0
+        	@shell_location += 1
+     	else
+     	    @calc_valence.delete(@shell_location)
+     	    @calc_valence[Fillorder[@shell_location]] = @before_subtract
+     	end
+ 	end
+
+    def identify_valence_electrons
+    	@valence_electrons = Hash.new
+    	high_number = 0
+ 		@calc_valence.each_key do |x| 
+	 		high_number = x.match(/\d/)[0].to_i if x.match(/\d/)[0].to_i > high_number
+	 	end
+	    
+	    @calc_valence.each do |k,x|
+		    if k.match(/\d/)[0].to_i == high_number
+		      @valence_electrons[k] = x
+		    end
+		end
+
+ 	end
+
+end
+end

data/rubychem.gemspec

@@ -10,7 +10,7 @@ Gem::Specification.new do |s|
   s.email       = ["justin.zollars@gmail.com"]
   s.homepage    = "http://www.justinzollars.com"
   s.summary     = %q{A ruby chemistry library}
-  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'}
+  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}
 
   s.rubyforge_project = "rubychem"
 

data/spec/rubychem/ruby_chem_spec.rb

@@ -0,0 +1,30 @@
+require 'spec_helper'
+
+module Mass
+  describe Compound do
+    let(:output) {double('output').as_null_object}
+    let(:chemical) {Compound.new(output)}
+    
+    describe "#start" do  
+      it "sends a welcome message" do
+        output.should_receive(:puts).with('Welcome to RubyChem!')
+        chemical.start
+      end
+      
+      it "prompts for the compound" do
+        output.should_receive(:puts).with('Enter a Compound:')
+        chemical.start
+      end
+    end
+    
+    describe "#fw" do
+      context "H2O" do
+        it "returns 18.01" do
+          chemical.start
+          output.should_receive(:puts).with('18.01')
+          chemical.fw('H2O')
+        end
+      end
+    end
+  end
+end

data/spec/spec_helper.rb

@@ -0,0 +1 @@
+require 'ruby_chem'

metadata

@@ -1,33 +1,25 @@
---- !ruby/object:Gem::Specification 
+--- !ruby/object:Gem::Specification
 name: rubychem
-version: !ruby/object:Gem::Version 
-  prerelease: false
-  segments: 
-  - 1
-  - 0
-  - 0
-  version: 1.0.0
+version: !ruby/object:Gem::Version
+  version: 1.0.1
+  prerelease: 
 platform: ruby
-authors: 
+authors:
 - Justin Zollars
 autorequire: 
 bindir: bin
 cert_chain: []
-
-date: 2011-11-06 01:00:00 -07:00
-default_executable: 
+date: 2011-11-14 00:00:00.000000000Z
 dependencies: []
-
-description: 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'
-email: 
+description: 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
+email:
 - justin.zollars@gmail.com
 executables: []
-
 extensions: []
-
 extra_rdoc_files: []
-
-files: 
+files:
 - .DS_Store
 - .gitignore
 - Gemfile
@@ -35,43 +27,50 @@ files:
 - LICENSE
 - README.markdown
 - Rakefile
+- features/step_definitions/user_starts_program_steps.rb
+- features/step_definitions/user_submits_compound_steps.rb
+- features/support/env.rb
+- features/user_starts_program.feature
+- features/user_submits_compound.feature
 - lib/.DS_Store
 - lib/benchmark.rb
-- lib/oldrubychem.rb
+- lib/comments.rb
 - lib/rubychem.rb
 - lib/rubychem/version.rb
+- lib/rubychem_rspec.rb
+- lib/valence.rb
 - rubychem.gemspec
-has_rdoc: true
+- spec/rubychem/ruby_chem_spec.rb
+- spec/spec_helper.rb
 homepage: http://www.justinzollars.com
 licenses: []
-
 post_install_message: 
 rdoc_options: []
-
-require_paths: 
+require_paths:
 - lib
-required_ruby_version: !ruby/object:Gem::Requirement 
+required_ruby_version: !ruby/object:Gem::Requirement
   none: false
-  requirements: 
-  - - ">="
-    - !ruby/object:Gem::Version 
-      segments: 
-      - 0
-      version: "0"
-required_rubygems_version: !ruby/object:Gem::Requirement 
+  requirements:
+  - - ! '>='
+    - !ruby/object:Gem::Version
+      version: '0'
+required_rubygems_version: !ruby/object:Gem::Requirement
   none: false
-  requirements: 
-  - - ">="
-    - !ruby/object:Gem::Version 
-      segments: 
-      - 0
-      version: "0"
+  requirements:
+  - - ! '>='
+    - !ruby/object:Gem::Version
+      version: '0'
 requirements: []
-
 rubyforge_project: rubychem
-rubygems_version: 1.3.7
+rubygems_version: 1.8.10
 signing_key: 
 specification_version: 3
 summary: A ruby chemistry library
-test_files: []
-
+test_files:
+- features/step_definitions/user_starts_program_steps.rb
+- features/step_definitions/user_submits_compound_steps.rb
+- features/support/env.rb
+- features/user_starts_program.feature
+- features/user_submits_compound.feature
+- spec/rubychem/ruby_chem_spec.rb
+- spec/spec_helper.rb