eulim 0.0.4 → 0.0.5

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@@ -1,7 +1,7 @@
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data/README.md

@@ -39,13 +39,17 @@ Or install it yourself as:
 ## Usage
 
 	$ Eulim::Chemistry::Element.get_by_symbol("H")
-	=> #<Eulim::Chemistry::Element:0x0055ac58c146e8 @symbol="Mg", @name="Magnesium", @atomic_number=12, @atomic_mass=24.305>
+	=> #<Eulim::Chemistry::Element: @symbol="H", @name="Hydrogen", @atomic_number=1, @atomic_mass=1.008>
 
 	$ Eulim::Chemistry::Element.get_by_atomic_number(12)
-	=> #<Eulim::Chemistry::Element:0x0055ac58c146e8 @symbol="Mg", @name="Magnesium", @atomic_number=12, @atomic_mass=24.305>
+	=> #<Eulim::Chemistry::Element: @symbol="Mg", @name="Magnesium", @atomic_number=12, @atomic_mass=24.305>
 
-	$ Eulim::Chemistry::Compound.constituent_elements("CaCO3")
-	=> [#<Eulim::Chemistry::Element:0x0055c971365598 @symbol="Ca", @name="Calcium", @atomic_number=20, @atomic_mass=40.078>, #<Eulim::Chemistry::Element:0x0055c9713652c8 @symbol="C", @name="Carbon", @atomic_number=6, @atomic_mass=12.0107>, #<Eulim::Chemistry::Element:0x0055c971365048 @symbol="O", @name="Oxygen", @atomic_number=8, @atomic_mass=15.9996>]
+	$ Eulim::Chemistry::Compound.new("CaCO3")
+	=> #<Eulim::Chemistry::Compound: @formula="CaCO3">
+
+	$ Eulim::Chemistry::Compound.new("CaCO3").elements
+	=> [#<Eulim::Chemistry::Element: @symbol="Ca", @name="Calcium", @atomic_number=20, @atomic_mass=40.078>, #<Eulim::Chemistry::Element: @symbol="C", @name="Carbon", @atomic_number=6, @atomic_mass=12.0107>, #<Eulim::Chemistry::Element: @symbol="O", @name="Oxygen", @atomic_number=8, @atomic_mass=15.9996>]
+	
 ## Development
 
 After checking out the repo, run `bin/setup` to install dependencies. Then, run `rake spec` to run the tests. You can also run `bin/console` for an interactive prompt that will allow you to experiment.

data/lib/eulim/chemistry/compound.rb

@@ -1,16 +1,56 @@
 module Eulim::Chemistry
 	class Compound
+
+		VALID_COMPOUND_REGEXP = /[A-Z][a-z]{0,2}\d*|\((?:[^()]*(?:\(.*\))?[^()]*)+\)\d*/
+		VAILD_ELEMENT_REGEXP = /[A-Z][a-z]{0,2}\d*/
+
 		def initialize(arg)
 			@formula = arg
 		end
 
-		def constituent_elements
-			elements = []
-			@formula.split(/(?=[A-Z])/).each do |element_symbol|
-				elements << Element.get_by_symbol(element_symbol.gsub(/(\W|\d)/, ""))
+		def molecular_mass
+			mass = 0
+			element_atom_count = get_element_atom_count
+			element_atom_count.each do |symbol, count|
+				mass += Element.get_by_symbol(symbol).atomic_mass * count
 			end
-			elements
+			mass
 		end
-		
+
+		private
+			def get_element_atom_count formula = @formula, group_multiplier = 1, result = {}, groups = []
+				formula
+				elements_n_groups = formula.scan VALID_COMPOUND_REGEXP
+				loop do
+					break if !elements_n_groups.last
+					elements = elements_n_groups.last.scan VAILD_ELEMENT_REGEXP
+					if elements.first === elements_n_groups.last
+						element_multipler = elements.first.match(/\d*$/).to_a.first.to_i
+						element_multipler = element_multipler > 0 ? element_multipler : 1
+						element_symbol = elements.first.match(/[A-Z][a-z]{0,2}/).to_a.first
+						if result[element_symbol]
+							result[element_symbol] += (element_multipler * group_multiplier)
+						else
+							result[element_symbol] = (element_multipler * group_multiplier)
+						end
+					else
+						groups << elements_n_groups.last
+					end
+					elements_n_groups.pop
+				end
+				loop do
+					break if !groups.last
+					group = groups.pop
+					grml = get_group_multiplier(group)
+					get_element_atom_count group[1..-(grml.to_s.length+1)], grml*group_multiplier, result, groups
+				end
+				result
+			end
+
+			def get_group_multiplier formula
+				group_multiplier = formula.scan(VALID_COMPOUND_REGEXP).first.match(/\d*$/).to_a.first.to_i
+				group_multiplier > 0 ? group_multiplier : 1
+			end
+
 	end
-end
+end

data/lib/eulim/chemistry/element.rb

@@ -1,6 +1,11 @@
 module Eulim::Chemistry
 	class Element
 
+		VALID_SYMBOL_REGEXP = /[A-Z][a-z]{0,2}/
+		VALID_NAME_REGEXP = /[A-Z][a-z]+/
+
+		attr_accessor :atomic_mass
+
 		@@elements = [
 			{ symbol:'H',		name: 'Hydrogen', 	atomic_number: 1,		atomic_mass: 1.0079 },
 			{ symbol:'He',	name: 'Helium', 		atomic_number: 2,		atomic_mass: 4.002602 },

data/lib/eulim/version.rb

@@ -1,3 +1,3 @@
 module Eulim
-  VERSION = "0.0.4"
+  VERSION = "0.0.5"
 end

metadata

@@ -1,14 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: eulim
 version: !ruby/object:Gem::Version
-  version: 0.0.4
+  version: 0.0.5
 platform: ruby
 authors:
 - Syed Fazil Basheer
 autorequire: 
 bindir: exe
 cert_chain: []
-date: 2017-05-19 00:00:00.000000000 Z
+date: 2017-05-22 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: bundler