rubychem 1.0.2 → 1.0.3

data/Gemfile.lock

@@ -1,7 +1,7 @@
 PATH
   remote: .
   specs:
-    rubychem (1.0.0)
+    rubychem (1.0.2)
 
 GEM
   remote: http://rubygems.org/

data/README.markdown

@@ -1,13 +1,25 @@
-# RubyChem is a Rails Plugin that allows you to calculate molecular mass from the chemical formula. The script iterates through the chemical formula and breaks the formula down into species. Then calculates molar mass.
+# RubyChem - scripting chemistry intelligence
 
 Example:
 
 * H2SO4 -> ["H2", "S", "O4"]
 * -> 97.99
 
-***************************************************************************
+************************************************************************
 
 # Installation
 
 * gem install rubychem
 
+
+# Use
+
+* x = RubyChem::Valence.new(1).calc_valence
+* => {"1s"=>1}
+
+* x = RubyChem::Chemical.new("H2O")
+* => #<RubyChem::Chemical:0x00000101059540 @chem_species=[["H", "2"], ["O", "1"]], @mm=18.01, @moles=.0.010205122971731808>
+* x = RubyChem::Chemical.new("H2O").chem_species
+* => [["H", "2"], ["O", "1"]]
+* x = RubyChem::Chemical.new("H2O",1).moles
+* => 0.010205122971731808

data/features/step_definitions/user_starts_program_steps.rb

@@ -2,7 +2,7 @@ Given /^I am not yet using the program$/ do
 end
 
 When /^I start the program$/ do
-  chemical = Mass::Compound.new(output)
+  chemical = RubyChem::Chemical.new(output)
   chemical.start('H2O')
 end
 

data/features/support/env.rb

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

data/lib/rubychem/lewis.rb

@@ -0,0 +1,42 @@
+module RubyChem
+ class Lewis
+	attr_accessor :structure
+  Valence = {"O" => 6, "C" => 4}
+  Species = [["C"], ["O", "2"]]
+  
+	def initialize
+		@species = Species
+		 determine_configuration
+	end
+	
+	private 
+
+	def determine_configuration
+		@valence_electrons_available = valence_electrons_available(@species)
+		@valence_electrons_needed = valence_electrons_needed_to_complete_shell(@species) * 8
+		@shared_electrons = @valence_electrons_needed - @valence_electrons_available 
+	end
+	
+	def valence_electrons_available(species)
+	  electrons = []
+	  species.each do |x|
+	    if x.count > 1
+	      x.count.times do
+	        electrons << Valence[x.first] 
+        end
+      else
+        electrons << Valence[x.first]
+      end	    
+    end
+    electrons.inject{|sum,x| sum + x }
+  end
+  
+  def valence_electrons_needed_to_complete_shell(species)
+    array = []
+    species.each{|x|array << x.count}
+    array.inject{|sum,x| sum + x}
+  end
+   
+ 
+ end
+end

data/lib/rubychem/molecule.rb

@@ -1,44 +1,44 @@
 module RubyChem
   class Chemical
   
-    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
+    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, :moles
 
-  def initialize(formula)
+  def initialize(formula,grams=1)
    if formula.scan(/\d+$/) == [] 
      x = formula.gsub(/$/, '1').scan(/[A-za-z]*\d+/)  
-     speciate(x)
+     speciate(x,grams)
     else      
      x = formula.scan(/[A-za-z]*\d+/)
-     speciate(x)
+     speciate(x,grams)
     end
   end
   
   private
   
-  def speciate(x)
+  def speciate(x,grams=1)
      @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 }
+     @moles = grams/@mm
   end
 end
 
 class BalanceChem
   attr_accessor :balanced, :lefteq, :righteq, :leftfw, :rightfw, :count
   
-##
-# Checks if two formulas are balanced.
-#  
+  # Checks if two formulas are balanced.
+  #  
   def initialize(lefteq, righteq)
      @lefteq = lefteq
      @righteq = righteq

data/lib/rubychem/version.rb

@@ -1,3 +1,3 @@
 module Rubychem
-  VERSION = "1.0.2"
+  VERSION = "1.0.3"
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: rubychem
 version: !ruby/object:Gem::Version
-  version: 1.0.2
+  version: 1.0.3
   prerelease: 
 platform: ruby
 authors:
@@ -9,7 +9,7 @@ authors:
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2011-11-15 00:00:00.000000000Z
+date: 2013-02-05 00:00:00.000000000 Z
 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
@@ -20,7 +20,6 @@ executables: []
 extensions: []
 extra_rdoc_files: []
 files:
-- .DS_Store
 - .gitignore
 - Gemfile
 - Gemfile.lock
@@ -32,15 +31,16 @@ files:
 - features/support/env.rb
 - features/user_starts_program.feature
 - features/user_submits_compound.feature
-- lib/.DS_Store
 - lib/benchmark.rb
 - lib/rubychem.rb
 - lib/rubychem/comments.rb
+- lib/rubychem/lewis.rb
 - lib/rubychem/molecule.rb
 - lib/rubychem/valence.rb
 - lib/rubychem/version.rb
 - lib/rubychem_rspec.rb
 - rubychem-1.0.1.gem
+- rubychem-1.0.2.gem
 - rubychem.gemspec
 - spec/rubychem/ruby_chem_spec.rb
 - spec/spec_helper.rb
@@ -64,7 +64,7 @@ required_rubygems_version: !ruby/object:Gem::Requirement
       version: '0'
 requirements: []
 rubyforge_project: rubychem
-rubygems_version: 1.8.10
+rubygems_version: 1.8.15
 signing_key: 
 specification_version: 3
 summary: A ruby chemistry library