rubychem 1.0.3 → 1.0.4

data/LICENSE

@@ -1,4 +1,4 @@
-Copyright (c) 2010 Justin Zollars
+Copyright (c) Justin Zollars
 
 Permission is hereby granted, free of charge, to any person obtaining
 a copy of this software and associated documentation files (the

data/README.markdown

@@ -1,25 +1,18 @@
 # RubyChem - scripting chemistry intelligence
 
-Example:
-
-* H2SO4 -> ["H2", "S", "O4"]
-* -> 97.99
-
 ************************************************************************
 
 # Installation
 
-* gem install rubychem
+    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
+    x = RubyChem::Valence.new(1).calc_valence
+    
+    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/lib/rubychem.rb

@@ -1,2 +1,3 @@
 load 'rubychem/molecule.rb'
-load 'rubychem/valence.rb'
+load 'rubychem/valence.rb'
+load 'rubychem/equation.rb'

data/lib/rubychem/comments.rb

@@ -1,14 +1,14 @@
 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,
-      :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 }
+    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, :fw
 
@@ -67,32 +67,5 @@ module RubyChem
   end
 end
 
-class BalanceChem
-  attr_accessor :balanced, :lefteq, :righteq, :leftfw, :rightfw, :count
-  
-##
-# Checks if two formulas are balanced.
-#  
-  def initialize(lefteq, righteq)
-     @lefteq = lefteq
-     @righteq = righteq
-     @leftfw = RubyChem::Chemical.new(@lefteq)
-     @rightfw = RubyChem::Chemical.new(@righteq)
-     @balanced = ( RubyChem::Chemical.new(@lefteq).fw - RubyChem::Chemical.new(@righteq).fw ).abs < 0.00001
-  end
-  
-  def balanceit
-         @count = 0
-         @leftfw = @leftfw.fw
-         @rightfw = @rightfw.fw
-     until @balanced == true
-         @rightfw = @rightfw * 2
-         @balanced = (@leftfw - @rightfw).abs < 0.00001
-         @count += 1
-       end 
-       puts "#{@lefteq} (#{@leftfw}) -> #{@righteq} (#{@rightfw}) is a balanced equation; #{@count} iterations"
-  end
-  
-  
-end
+
 end

data/lib/rubychem/equation.rb

@@ -0,0 +1,35 @@
+module RubyChem
+  class Equation
+    attr_accessor :left, :right
+
+    # Checks if two formulas are balanced.
+    # Parse string... so that x + y + z = a + b
+    # yields @left[Chemical1, Chemical2, Chemical3], @right[Chemical1,Chemical2]
+
+    def initialize(equation)
+    	@left = Array.new
+    	@right = Array.new
+      left_and_right = equation.split(/\=/)
+      process_sides(left_and_right)
+    end
+
+    def process_sides(left_and_right)
+      process(left_and_right[0], "left")
+      process(left_and_right[1], "right")
+    end
+
+    def process(equation, side)	
+     if side == "left"
+       equation.split(/\+/).each do |chemical|
+         @left << RubyChem::Chemical.new(chemical.strip)     
+        end
+      else
+      	equation.split(/\+/).each do |chemical|
+         @right << RubyChem::Chemical.new(chemical.strip)     
+        end
+      end  
+    end
+  
+
+  end
+end

data/lib/rubychem/lewis.rb

@@ -1,42 +1,40 @@
 module RubyChem
- class Lewis
-	attr_accessor :structure
-  Valence = {"O" => 6, "C" => 4}
-  Species = [["C"], ["O", "2"]]
+  class Lewis
+    attr_accessor :structure
+    Valence = {"O" => 6, "C" => 4}
+    Species = [["C"], ["O", "2"]]
   
-	def initialize
-		@species = Species
-		 determine_configuration
-	end
+    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
+    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	    
+    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
-    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}
+    def valence_electrons_needed_to_complete_shell(species)
+      array = []
+      species.each{|x|array << x.count}
+      array.inject{|sum,x| sum + x}
+    end
   end
-   
- 
- end
-end
+end

data/lib/rubychem/molecule.rb

@@ -24,39 +24,13 @@ module RubyChem
   
   private
   
-  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.
-  #  
-  def initialize(lefteq, righteq)
-     @lefteq = lefteq
-     @righteq = righteq
-     @balanced = ( RubyChem::Chemical.new(@lefteq).mm - RubyChem::Chemical.new(@righteq).mm ).abs < 0.00001
-  end
-  
-  def balanceit
-         @count = 0
-         @leftfw = @leftfw.fw
-         @rightfw = @rightfw.fw
-     until @balanced == true
-         @rightfw = @rightfw * 2
-         @balanced = (@leftfw - @rightfw).abs < 0.00001
-         @count += 1
-       end 
-       puts "#{@lefteq} (#{@leftfw}) -> #{@righteq} (#{@rightfw}) is a balanced equation; #{@count} iterations"
+    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
-  
-  
-end
-end
+end

data/lib/rubychem/version.rb

@@ -1,3 +1,3 @@
 module Rubychem
-  VERSION = "1.0.3"
+  VERSION = "1.0.4"
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: rubychem
 version: !ruby/object:Gem::Version
-  version: 1.0.3
+  version: 1.0.4
   prerelease: 
 platform: ruby
 authors:
@@ -9,7 +9,7 @@ authors:
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2013-02-05 00:00:00.000000000 Z
+date: 2013-02-12 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
@@ -34,13 +34,12 @@ files:
 - lib/benchmark.rb
 - lib/rubychem.rb
 - lib/rubychem/comments.rb
+- lib/rubychem/equation.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