rubychem 1.0.1 → 1.0.2

data/lib/benchmark.rb

@@ -3,8 +3,8 @@
 require 'rubygems'
 require 'benchmark'
 
-load 'rubychem.rb'
-load 'comments.rb'
+load 'rubychem/molecule.rb'
+load 'rubychem/comments.rb'
 
 
 iterations = 10000

data/lib/rubychem.rb

@@ -1,62 +1,2 @@
-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
-
-  def initialize(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
-  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
-
-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"
-  end
-  
-  
-end
-end
+load 'rubychem/molecule.rb'
+load 'rubychem/valence.rb'

data/lib/rubychem/molecule.rb

@@ -0,0 +1,62 @@
+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
+
+  def initialize(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
+  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
+
+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"
+  end
+  
+  
+end
+end

data/lib/rubychem/version.rb

@@ -1,3 +1,3 @@
 module Rubychem
-  VERSION = "1.0.1"
+  VERSION = "1.0.2"
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: rubychem
 version: !ruby/object:Gem::Version
-  version: 1.0.1
+  version: 1.0.2
   prerelease: 
 platform: ruby
 authors:
@@ -9,7 +9,7 @@ authors:
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2011-11-14 00:00:00.000000000Z
+date: 2011-11-15 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
@@ -34,11 +34,13 @@ files:
 - features/user_submits_compound.feature
 - lib/.DS_Store
 - lib/benchmark.rb
-- lib/comments.rb
 - lib/rubychem.rb
+- lib/rubychem/comments.rb
+- lib/rubychem/molecule.rb
+- lib/rubychem/valence.rb
 - lib/rubychem/version.rb
 - lib/rubychem_rspec.rb
-- lib/valence.rb
+- rubychem-1.0.1.gem
 - rubychem.gemspec
 - spec/rubychem/ruby_chem_spec.rb
 - spec/spec_helper.rb