eulim 0.0.9 → 0.0.10

data/lib/eulim/chemistry/elements.csv

@@ -0,0 +1,110 @@
+symbol,name,atomic_number,atomic_weight
+H,Hydrogen,1,1.0079
+He,Helium,2,4.002602
+Li,Lithium,3,6.941
+Be,Beryllium,4,9.012182
+B,Boron,5,10.811
+C,Carbon,6,12.0107
+N,Nitrogen,7,14.0067
+O,Oxygen,8,15.9996
+F,Fluorine,9,18.9984
+Ne,Neon,10,20.1797
+Na,Sodium,11,22.9897
+Mg,Magnesium,12,24.305
+Al,Aluminium,13,26.9815
+Si,Silicon,14,28.0855
+P,Phosphorus,15,30.9738
+S,Sulfur,16,32.065
+Cl,Chlorine,17,35.453
+Ar,Argon,18,39.948
+K,Potassium,19,39.0983
+Ca,Calcium,20,40.078
+Sc,Scandium,21,44.9559
+Ti,Titanium,22,47.867
+V,Vanadium,23,50.9415
+Cr,Chromium,24,51.9961
+Mn,Manganese,25,54.938
+Fe,Iron,26,55.845
+Co,Cobalt,27,58.9332
+Ni,Nickel,28,58.6934
+Cu,Copper,29,63.546
+Zn,Zinc,30,65.39
+Ga,Gallium,31,69.723
+Ge,Germanium,32,72.64
+As,Arsenic,33,74.9216
+Se,Selenium,34,78.96
+Br,Bromine,35,79.904
+Kr,Krypton,36,83.3
+Rb,Rubidium,37,85.4678
+Sr,Strontium,38,87.62
+Y,Yttrium,39,88.9059
+Zr,Zirconium,40,91.224
+Nb,Niobium,41,92.9064
+Mo,Molybdenum,42,95.94
+Tc,Technitium,43,98
+Ru,Ruthenium,44,101.07
+Rh,Rhodium,45,102.9055
+Pd,Palladium,46,106.42
+Ag,Silver,47,107.8682
+Cd,Cadmiuim,48,112.411
+In,Indium,49,114.818
+Sn,Tin,50,118.71
+Sb,Antimony,51,121.76
+Te,Tellurium,52,127.6
+I,Iodine,53,126.9045
+Xe,Xenon,54,131.293
+Cs,Cesium,55,132.9055
+Ba,Barium,56,137.327
+La,Lanthanum,57,138.9055
+Ce,Cerium,58,140.116
+Pr,Praseodymium,59,140.9077
+Nd,Neodymium,60,144.24
+Pm,Promethium,61,145
+Sm,Samarium,62,150.36
+Eu,Europium,63,151.964
+Gd,Gadolium,64,157.25
+Tb,Terbium,65,158.9253
+Dy,Dysprosium,66,162.5
+Ho,Holmium,67,164.9303
+Er,Erbium,68,167.259
+Tm,Thulium,69,168.9342
+Yb,Ytterbium,70,173.04
+Lu,Lutetium,71,174.967
+Hf,Hafnium,72,178.49
+Ta,Tantalum,73,180.9479
+W,Tungsten,74,183.84
+Re,Rhenium,75,186.207
+Os,Osmium,76,190.23
+Ir,Iridium,77,192.217
+Pt,Platinum,78,195.078
+Au,Gold,79,196.9665
+Hg,Mercury,80,200.59
+Tl,Thallium,81,204.3833
+Pb,Lead,82,207.2
+Bi,Bismuth,83,208.9804
+Po,Polonium,84,209
+At,Astatine,85,210
+Rn,Radon,86,222
+Fr,Francium,87,223
+Ra,Radium,88,226
+Ac,Actinium,89,227
+Th,Thorium,90,232.0381
+Pa,Protactinium,91,231.0359
+U,Uranium,92,238.0289
+Np,Neptunum,93,237
+Pu,Plutonium,94,244
+Am,Americium,95,243
+Cm,Curium,96,247
+Bk,Berkilium,97,247
+Cf,Californium,98,251
+Es,Einsteinium,99,252
+Fm,Fermium,100,257
+Md,Mendelevium,101,258
+No,Nobelium,102,259
+Lr,Lawrencium,103,262
+Rf,Rutherfordium,104,261
+Db,Dubnium,105,262
+Sg,Seaborgium,106,266
+Bh,Bohrium,107,264
+Hs,Hassium,108,277
+Mt,Meitnerium,109,268

data/lib/eulim/chemistry/reaction.rb

@@ -0,0 +1,73 @@
+module Eulim
+  module Chemistry
+    # This class has functionality for reaction
+    # Ex: check for balanced rxn, validity of a rxn
+    class Reaction
+      attr_accessor :equation, :is_valid, :is_balanced, :species
+      def initialize(arg)
+        @equation = arg
+        @species = build_species
+        @is_valid = valid_rxn?
+        @is_balanced = balanced_rxn?
+      end
+
+      private
+
+      def build_species
+        r = {}
+        result = {}
+        r[:reactants], r[:products] = @equation.split('>>')
+        r.each do |type, _type_species|
+          result[type] = {}
+          r[type].split('+').each do |specie|
+            result[type].merge!(get_specie_info(specie))
+          end
+        end
+        result
+      end
+
+      def get_specie_info(specie)
+        specie = specie.strip
+        sc = get_stoichiometry specie
+        offset = sc.zero? ? 0 : sc.to_s.length
+        specie_str = specie[offset..specie.length]
+        {
+          specie_str => {
+            compound: Compound.new(specie_str),
+            stoichiometry: sc.zero? ? 1 : sc
+          }
+        }
+      end
+
+      def balanced_rxn?
+        bal = { reactants: {}, products: {} }
+        @species.each do |type, type_species|
+          type_species.each do |_specie, s_info|
+            s_info[:compound].constituents.each do |sym, c_info|
+              bal[type][sym] ||= 0
+              bal[type][sym] += c_info[:atom_count] * s_info[:stoichiometry]
+            end
+          end
+        end
+        bal[:products] == bal[:reactants]
+      end
+
+      def valid_rxn?
+        valid = {}
+        @species.each do |type, type_species|
+          valid[type] = []
+          type_species.each do |_specie, info|
+            info[:compound].constituents.each do |symbol, _count|
+              valid[type] << symbol
+            end
+          end
+        end
+        valid[:reactants].sort.uniq == valid[:products].sort.uniq
+      end
+
+      def get_stoichiometry(specie)
+        specie.match(/^\d*/).to_a.first.to_i
+      end
+    end
+  end
+end

data/lib/eulim/structures.rb

@@ -1,6 +1,6 @@
-module Eulim
-  # This module will contain all physical structures
-  # Ex: pipes, sheets, walls, bridges, etc
-  module Structures
-  end
-end
+module Eulim
+  # This module will contain all physical structures
+  # Ex: pipes, sheets, walls, bridges, etc
+  module Structures
+  end
+end

data/lib/eulim/structures/pipe.rb

@@ -1,13 +1,13 @@
-module Eulim
-  module Structures
-    # This is the class for Pipe
-    # It inherits from Structure
-    class Pipe < Structure
-      def initialize(*args) end
-
-      def self.requirements
-        'gimme radius, length, thickness, material...'
-      end
-    end
-  end
-end
+module Eulim
+  module Structures
+    # This is the class for Pipe
+    # It inherits from Structure
+    class Pipe < Structure
+      def initialize(*args) end
+
+      def self.requirements
+        'gimme radius, length, thickness, material...'
+      end
+    end
+  end
+end

data/lib/eulim/structures/structure.rb

@@ -1,12 +1,12 @@
-module Eulim
-  module Structures
-    # This is the base class for all structures
-    class Structure
-      def initialize(*args) end
-
-      def self.requirements
-        'gimme some stuff.'
-      end
-    end
-  end
-end
+module Eulim
+  module Structures
+    # This is the base class for all structures
+    class Structure
+      def initialize(*args) end
+
+      def self.requirements
+        'gimme some stuff.'
+      end
+    end
+  end
+end

data/lib/eulim/version.rb

@@ -1,3 +1,3 @@
-module Eulim
-  VERSION = '0.0.9'.freeze
-end
+module Eulim
+  VERSION = '0.0.10'.freeze
+end

metadata

@@ -1,14 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: eulim
 version: !ruby/object:Gem::Version
-  version: 0.0.9
+  version: 0.0.10
 platform: ruby
 authors:
 - Syed Fazil Basheer
 autorequire: 
 bindir: exe
 cert_chain: []
-date: 2017-06-10 00:00:00.000000000 Z
+date: 2017-06-20 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: bundler
@@ -103,6 +103,8 @@ files:
 - lib/eulim/chemistry.rb
 - lib/eulim/chemistry/compound.rb
 - lib/eulim/chemistry/element.rb
+- lib/eulim/chemistry/elements.csv
+- lib/eulim/chemistry/reaction.rb
 - lib/eulim/structures.rb
 - lib/eulim/structures/pipe.rb
 - lib/eulim/structures/structure.rb
@@ -127,7 +129,7 @@ required_rubygems_version: !ruby/object:Gem::Requirement
       version: '0'
 requirements: []
 rubyforge_project: 
-rubygems_version: 2.5.1
+rubygems_version: 2.6.11
 signing_key: 
 specification_version: 4
 summary: A gem for scientific data.