chemistry_paradise 1.1.1

data/lib/chemistry_paradise/combustion_analysis.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::CombustionAnalysis
+#
+# This class can be used to calculate the molar coefficients of
+# a compound that has been analysed through a combustion analysis.
+#
+# Usage example:
+#
+#   ChemistryParadise::CombustionAnalysis.new(ARGV)
+#
+# =========================================================================== #
+# require 'chemistry_paradise/combustion_analysis.rb'
+# ChemistryParadise::CombustionAnalysis.new(ARGV)
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class CombustionAnalysis < Base # === ChemistryParadise::CombustionAnalysis
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      commandline_arguments = nil,
+      run_already           = true
+    )
+    reset
+    set_commandline_arguments(
+      commandline_arguments
+    )
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset                                                     (reset tag)
+  # ========================================================================= #
+  def reset
+    super()
+    # ======================================================================= #
+    # === @hash_ratio
+    # ======================================================================= #
+    @hash_ratio = {}
+  end
+
+  # ========================================================================= #
+  # === parse_the_main_input
+  # ========================================================================= #
+  def parse_the_main_input(i)
+    dataset = YAML.load_file(FILE_ATOMGEWICHTE)
+    # ======================================================================= #
+    # Currently we require that the String has '%' inserted appropriately.
+    # ======================================================================= #
+    if i.is_a?(String) and i.include?('%')
+      splitted = i.split('%').map(&:strip)
+      # ===================================================================== #
+      # splitted is now:
+      #
+      #   ["K 28,93", "S 23,72", "O 47.35"]
+      #
+      # ===================================================================== #
+      splitted.each {|entry|
+        entry.tr!(',','.')
+        inner_splitted = entry.split(' ')
+        first = inner_splitted.first
+        last  = inner_splitted.last.to_f
+        @hash_ratio[first] = last / dataset[first]
+      }
+    end
+  end
+
+  # ========================================================================= #
+  # === work_on_the_hash_ratio
+  # ========================================================================= #
+  def work_on_the_hash_ratio
+    # ======================================================================= #
+    # The Hash may look like this:
+    #
+    #   { "K"=>0.7399355465752724,
+    #     "S"=>0.7397473881178855,
+    #     "O"=>2.959559972498281}
+    #
+    # ======================================================================= #
+    min_element = @hash_ratio.min
+    ratio = 1.0 / min_element.last
+    @hash_ratio.transform_values! {|values|
+      (values * ratio).round(1)
+    }
+    if does_the_main_hash_have_an_uneven_value?
+      further_process_the_main_hash
+    end
+  end
+
+  # ========================================================================= #
+  # === further_process_the_main_hash
+  #
+  # This method is specifically to turn e. g. a 1.5 into a 3.0.
+  # ========================================================================= #
+  def further_process_the_main_hash
+    first_zero_point_result = @hash_ratio.select {|key, value|
+      value - value.floor == 0.5
+    }
+    if first_zero_point_result
+      # ===================================================================== #
+      # This may be:
+      #
+      #   {"S"=>1.5}
+      #
+      # ===================================================================== #
+      @hash_ratio.transform_values! {|value|
+        value * 2.0
+      }
+    end
+  end
+
+  # ========================================================================= #
+  # === does_the_main_hash_have_an_uneven_value?
+  #
+  # This method will return true if we have an uneven value in the
+  # main Hash, such as 1.5.
+  # ========================================================================= #
+  def does_the_main_hash_have_an_uneven_value?
+    @hash_ratio.values.any? {|entry|
+      (entry - entry.floor) > 0
+    }
+  end
+
+  # ========================================================================= #
+  # === hash_ratio?
+  # ========================================================================= #
+  def hash_ratio?
+    @hash_ratio
+  end; alias hash? hash_ratio? # === hash?
+
+  # ========================================================================= #
+  # === report
+  # ========================================================================= #
+  def report
+    result = @hash_ratio.map {|k, v|
+      v = v.to_i
+      case v
+      when 1
+        v = ''
+      when 2
+        v = '₂'
+      when 3
+        v = '₃'
+      when 4
+        v = '₄'
+      end
+      "#{k}#{v}"
+    }.join
+    e result
+  end
+
+  # ========================================================================= #
+  # === run                                                         (run tag)
+  # ========================================================================= #
+  def run
+    _ = first?
+    parse_the_main_input(_)
+    work_on_the_hash_ratio
+    report
+  end
+
+  # ========================================================================= #
+  # === CombustionAnalysis[]
+  # ========================================================================= #
+  def self.[](i = '')
+    new(i)
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::CombustionAnalysis.new(ARGV)
+end # combustionanalysis "K 28,93% S 23,72% O 47.35%"
+    # combustionanalysis "Al 15,77% O 56,12% S 28,11%"

data/lib/chemistry_paradise/commandline/help.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/commandline/help.rb'
+# =========================================================================== #
+module ChemistryParadise
+
+class ParseCommandline < ::ChemistryParadise::Base 
+
+  # ========================================================================= #
+  # === show_help
+  #
+  # The help options can be queried via:
+  #   chemistry_paradise --help
+  # ========================================================================= #
+  def show_help
+    e 'The following options are documented:'
+    e
+    e '  --molmassen?                     # show '\
+      'where the molmasses are kept (a file)'
+    e '  --electronegativity-of=F/Fe      # report '\
+      'the electronegativitiy of the elements F '\
+      'and Fe (Fluor and Iron)'
+    e '  --show_electron_negativity_chart # show '\
+      'the electron negativity chart of the atoms'
+    e '  /Quecksilber/                    # use '\
+      'a pseudo-regex to obtain the element-symbol '\
+      'from a german name'
+    e '  ^^^ the above // is called a pseudo-regex; pseudo '\
+      'because it is actually a String and not a regex'
+    e
+  end
+
+end; end

data/lib/chemistry_paradise/commandline/menu.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::ParseCommandline
+# =========================================================================== #
+# require 'chemistry_paradise/commandline/menu.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+require 'chemistry_paradise/toplevel_methods/display_where_the_molmasses_are_kept.rb'
+require 'chemistry_paradise/toplevel_methods/show_electron_negativity_chart.rb'
+require 'chemistry_paradise/show_electron_negativity_of_this_element.rb'
+
+module ChemistryParadise
+
+class ParseCommandline < ::ChemistryParadise::Base # === ChemistryParadise::ParseCommandline
+
+  # ========================================================================= #
+  # === menu                                                       (menu tag)
+  # ========================================================================= #
+  def menu(
+      i = @commandline
+    )
+    if i.is_a? Array
+      i.each {|entry| menu(entry) }
+    else
+      case i
+      # ===================================================================== #
+      # === chemistry_paradise --periodic-table
+      # ===================================================================== #
+      when /^-?-?periodic(_|-)?table$/i
+        show_the_periodic_table
+        exit
+      # ===================================================================== #
+      # === chemistry_paradise --electronegativity-of=F/Fe
+      # ===================================================================== #
+      when /-?-?electronegativity(_|-)?of=(.+)/
+        these_elements = $2.to_s.dup.strip
+        if these_elements.include? '/'
+          these_elements = these_elements.split('/')
+        end
+        ChemistryParadise::ShowElectronNegativityOfThisElement.new(these_elements)
+      # ===================================================================== #
+      # === chemistry_paradise show_electron_negativity_chart
+      # ===================================================================== #
+      when /show(_|-)?electron(_|-)?negativity(_|-)?chart/
+        show_electron_negativity_chart
+      # ===================================================================== #
+      # === chemistry_paradise test_which_molecules?
+      # ===================================================================== #
+      when /test(_|-)?which(_|-)?molecules\??/
+        pp ARRAY_TEST_THESE_MOLECULES
+      # ===================================================================== #
+      # === chemistry_paradise --molmassen?
+      # ===================================================================== #
+      when /molmassen\??/,
+           /display(_|-)?molmassen(_|-)?file/,
+           /display(_|-)?where(_|-)?the(_|-)?molmasses(_|-)?are(_|-)?kept/
+        ::ChemistryParadise.display_where_the_molmasses_are_kept
+      # ===================================================================== #
+      # === chemistry_paradise --help
+      # ===================================================================== #
+      when /^-?-?help/
+        show_help
+      else
+        if i.start_with?('/') and i.end_with?('/')
+          # ================================================================= #
+          # Assume this to be a pseudo-regex.
+          # ================================================================= #
+          search_for_this_element = i.delete('/').capitalize
+          _ = ChemistryParadise.return_element_symbol_from_this_german_name(search_for_this_element)
+          if _
+            e simp(search_for_this_element)+' corresponds to '+sfancy(_)+'.'
+          end
+        end
+      end
+    end
+  end; alias check_against_menu menu # === check_against_menu
+
+end; end

data/lib/chemistry_paradise/commandline/parse_commandline.rb

@@ -0,0 +1,94 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::ParseCommandline
+#
+# Use this class in order to parse the commandline.
+# =========================================================================== #
+# require 'chemistry_paradise/commandline/parse_commandline.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+require 'chemistry_paradise/commandline/menu.rb'
+require 'chemistry_paradise/commandline/help.rb'
+
+module ChemistryParadise
+
+class ParseCommandline < ::ChemistryParadise::Base # === ChemistryParadise::ParseCommandline
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      optional_input = ARGV,
+      run_already    = true
+    )
+    set_commandline(optional_input)
+    reset
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset
+    super()
+  end
+
+  # ========================================================================= #
+  # === show_the_periodic_table
+  # ========================================================================= #
+  def show_the_periodic_table
+    _ = ::ChemistryParadise.periodic_table?
+    if File.exist? _
+      YAML.load_file(_).each_pair {|key, value|
+        e '  '+(key.to_s+ ':').ljust(3)+' '+value.to_s.rjust(2)
+      }
+    end
+  end
+
+  # ========================================================================= #
+  # === set_commandline
+  # ========================================================================= #
+  def set_commandline(i)
+    i = [i] unless i.is_a? Array
+    @commandline = i
+  end
+
+  # ========================================================================= #
+  # === run
+  # ========================================================================= #
+  def run
+    menu
+  end
+
+  # ========================================================================= #
+  # === berechne_atomgewicht
+  # ========================================================================= #
+  def berechne_atomgewicht(i)
+    pp i
+    if i.is_a? Array
+      i.flatten.each {|entry|
+        berechne_atomgewicht(i)
+      }
+    else
+      if i == :test_default_molecules
+        i = ARRAY_TEST_THESE_MOLECULES
+      end
+      if i.is_a? Array
+        berechne_atomgewicht(i)
+      else
+        e sprintf(
+          'The mass number of %-4s is %3s',
+          i,
+          ChemistryParadise::CalculateAtomicMass.new(i).result.to_s
+        )
+      end
+    end
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::ParseCommandline.new(ARGV)
+end

data/lib/chemistry_paradise/constants/constants.rb

@@ -0,0 +1,52 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/constants/constants.rb'
+# =========================================================================== #
+require 'yaml'
+require 'chemistry_paradise/constants/file_constants.rb'
+
+module ChemistryParadise
+
+module Constants # include ChemistryParadise::Constants
+
+  # ========================================================================= #
+  # === N
+  # ========================================================================= #
+  N = "\n"
+
+  # ========================================================================= #
+  # === ELECTRON_NEGATIVITY_CHART
+  # ========================================================================= #
+  if File.exist? FILE_ELECTRON_NEGATIVITY_CHART
+    ELECTRON_NEGATIVITY_CHART = YAML.load_file(FILE_ELECTRON_NEGATIVITY_CHART)
+  else
+    ELECTRON_NEGATIVITY_CHART = nil
+  end
+
+  # ========================================================================= #
+  # === electron_negativity_chart?
+  # ========================================================================= #
+  def electron_negativity_chart?
+    ELECTRON_NEGATIVITY_CHART
+  end
+
+  # ========================================================================= #
+  # === SPEED_OF_LIGHT
+  #
+  # The speed of light, in m / sec.
+  #
+  # You can refer to this constant in your ruby scripts too:
+  #   c = ChemistryParadise::Constants::SPEED_OF_LIGHT
+  # ========================================================================= #
+  SPEED_OF_LIGHT = 299_792_458
+
+  # ========================================================================= #
+  # === PLANK_CONSTANT
+  #
+  #   h = ChemistryParadise::Constants::PLANK_CONSTANT
+  # ========================================================================= #
+  PLANK_CONSTANT = 6.62607004 * (10 ** -34)
+
+end; end

data/lib/chemistry_paradise/constants/file_constants.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/constants/file_constants.rb'
+# =========================================================================== #
+require 'chemistry_paradise/project/project_base_directory.rb'
+
+module ChemistryParadise
+
+module Constants # === ChemistryParadise::Constants
+
+  # ========================================================================= #
+  # === FILE_ELECTRON_NEGATIVITY_CHART
+  #
+  # bl $RUBY_SRC/chemistry_paradise/lib/chemistry_paradise/yaml/electron_negativity_chart.yml
+  # ========================================================================= #
+  FILE_ELECTRON_NEGATIVITY_CHART =
+    "#{PROJECT_BASE_DIRECTORY}yaml/electron_negativity_chart.yml"
+
+  # ========================================================================= #
+  # === FILE_ATOMGEWICHTE
+  # ========================================================================= #
+  FILE_ATOMGEWICHTE =
+    "#{PROJECT_BASE_DIRECTORY}yaml/atomgewichte.yml"
+
+end; end