chemistry_paradise 1.1.1

data/doc/TODO.md

@@ -0,0 +1,13 @@
+- 1.32 * (10 ** -3) # => 0.00132
+x = 0.00132 # => 0.00132
+log x # => -2.87942606879415
+-(log x)
+# => 2.87942606879415
+
+^^^ chemparadise sollte diese steps angeben.
+
+
+- we should ahve an interactive periodensystem
+  that tells us which periods we have. not sure
+  if this shall be integrated into the shell
+  or be separate.

data/lib/chemistry_paradise.rb

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+require 'chemistry_paradise/calculate_atomic_mass.rb'
+require 'chemistry_paradise/show_electron_configuration.rb'
+require 'chemistry_paradise/equalize_chemical_formula.rb'
+require 'chemistry_paradise/commandline/parse_commandline.rb'
+require 'chemistry_paradise/toplevel_methods/atomgewichte.rb'
+require 'chemistry_paradise/toplevel_methods/remove_this_molecule_from.rb'

data/lib/chemistry_paradise/base/base.rb

@@ -0,0 +1,101 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/base/base.rb'; < ::ChemistryParadise::Base 
+# =========================================================================== #
+require 'chemistry_paradise/toplevel_methods/language.rb'
+require 'chemistry_paradise/shared.rb'
+require 'chemistry_paradise/constants/german_names_of_elements_to_element_symbol.rb'
+require 'chemistry_paradise/base/colours.rb'
+
+module ChemistryParadise
+
+class Base # === ChemistryParadise::Base
+
+  include ChemistryParadise::Constants
+  include ChemistryParadise::Shared
+
+  alias ee print
+
+  # ========================================================================= #
+  # === NAMESPACE
+  # ========================================================================= #
+  NAMESPACE = inspect
+
+  # ========================================================================= #
+  # === FILE_MOLECULAR_FORMULA_OF_DIFFERENT_MOLECULES
+  # ========================================================================= #
+  FILE_MOLECULAR_FORMULA_OF_DIFFERENT_MOLECULES =
+    "#{PROJECT_BASE_DIRECTORY}yaml/molecular_formula_of_different_molecules.yml"
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset
+  end
+
+  # ========================================================================= #
+  # === opnn
+  # ========================================================================= #
+  def opnn(i)
+    if i.is_a? String
+      i = { namespace: i }
+    end
+    Opn.opn(i) # Delegate to module Opn here.
+  end
+
+  # ========================================================================= #
+  # === use_which_language?
+  # ========================================================================= #
+  def use_which_language?
+    ::ChemistryParadise.use_which_language?
+  end
+
+  # ========================================================================= #
+  # === do_use_the_german_language
+  # ========================================================================= #
+  def do_use_the_german_language
+    ::ChemistryParadise.do_use_german
+  end
+
+  # ========================================================================= #
+  # === do_use_the_english_language
+  # ========================================================================= #
+  def do_use_the_english_language
+    ::ChemistryParadise.do_use_english
+  end
+
+  # ========================================================================= #
+  # === do_we_use_english?
+  #
+  # Query method to determine whether we will use english or whether
+  # we will use another language, for a project-wide setting.
+  # ========================================================================= #
+  def do_we_use_english?
+    (use_which_language? == :english)
+  end
+
+  # ========================================================================= #
+  # === set_commandline_arguments
+  # ========================================================================= #
+  def set_commandline_arguments(i = '')
+    i = [i].flatten.compact
+    @commandline_arguments = i
+  end
+
+  # ========================================================================= #
+  # === commandline_arguments?
+  # ========================================================================= #
+  def commandline_arguments?
+    @commandline_arguments
+  end
+
+  # ========================================================================= #
+  # === first_argument?
+  # ========================================================================= #
+  def first_argument?
+    @commandline_arguments.first
+  end; alias first? first_argument? # === first?
+
+end; end

data/lib/chemistry_paradise/base/colours.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/base/colours.rb' 
+# =========================================================================== #
+module ChemistryParadise
+
+class Base # === ChemistryParadise::Base
+
+  begin
+    require 'colours'
+    include Colours
+  rescue LoadError; end
+
+  # ========================================================================= #
+  # === rev
+  # ========================================================================= #
+  def rev
+    ::Colours.rev
+  end
+
+  # ========================================================================= #
+  # === grey
+  # ========================================================================= #
+  def grey(i)
+    "#{Colours::GREY}#{i}#{Colours}#{rev}"
+  end
+
+  # ========================================================================= #
+  # === royalblue
+  # ========================================================================= #
+  def royalblue(i)
+    ::Colours.royalblue(i)
+  end
+
+  # ========================================================================= #
+  # === steelblue
+  # ========================================================================= #
+  def steelblue(i)
+    ::Colours.steelblue(i)
+  end
+
+  # ========================================================================= #
+  # === yellow
+  # ========================================================================= #
+  def yellow(i)
+    ::Colours.yellow(i)
+  end
+
+  # ========================================================================= #
+  # === teal
+  # ========================================================================= #
+  def teal(i)
+    Colours.teal(i)
+  end
+
+  # ========================================================================= #
+  # === sfancy
+  # ========================================================================= #
+  def sfancy(i)
+    ::Colours.sfancy(i)
+  end
+
+end; end

data/lib/chemistry_paradise/calculate_atomic_mass.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::CalculateAtomicMass
+#
+# This class will calculate the atomic mass of a compound.
+# =========================================================================== #
+# require 'chemistry_paradise/calculate_atomic_mass.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+require 'chemistry_paradise/split_molecule_names.rb'
+
+module ChemistryParadise
+
+class CalculateAtomicMass < Base # === ChemistryParadise::CalculateAtomicMass
+
+  # ========================================================================= #
+  # === NAMESPACE
+  # ========================================================================= #
+  NAMESPACE = inspect
+
+  # ========================================================================= #
+  # === ARRAY_HELP_OPTIONS
+  # ========================================================================= #
+  ARRAY_HELP_OPTIONS = %w(
+    HELP help --help --h -h
+  )
+
+  # ========================================================================= #
+  # === ATOMGEWICHTE
+  # ========================================================================= #
+  _ = Constants::FILE_ATOMGEWICHTE
+  if File.exist? _
+    ATOMGEWICHTE = YAML.load_file(_)
+  elsif File.exist? File.expand_path('~')+File.basename(_)
+    ATOMGEWICHTE = YAML.load_file(File.expand_path('~')+File.basename(_))
+  end
+
+  # ========================================================================= #
+  # === ChemistryParadise::CalculateAtomicMass::DEFAULT_INPUT
+  # ========================================================================= #
+  DEFAULT_INPUT = 'P2O5'
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      optional_input = ARGV,
+      run_already    = true
+    )
+    reset
+    set_input(optional_input)
+    case run_already.to_s
+    when 'do_not_report'
+      @report_result = false
+      run_already = true
+    end
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset
+    super()
+    # ======================================================================= #
+    # === @commandline_arguments
+    # ======================================================================= #
+    @commandline_arguments = []
+    # ======================================================================= #
+    # === @show_more
+    # ======================================================================= #
+    @show_more = true
+    # ======================================================================= #
+    # === @show_the_steps
+    #
+    # If the following variable is set to true then we will display,
+    # on the commandline, what is done when. This gives the user more
+    # information about what is going on, and it may also help during
+    # debugging this class/project.
+    #
+    # Note that @show_the_steps is a bit different to @show_more, so
+    # these two variables are presently kept separate.
+    # ======================================================================= #
+    @show_the_steps = false
+    # ======================================================================= #
+    # === @individual_components
+    # ======================================================================= #
+    @individual_components = []
+    # ======================================================================= #
+    # === @output_string
+    # ======================================================================= #
+    @output_string = ''.dup
+    # ======================================================================= #
+    # === @report_result
+    # ======================================================================= #
+    @report_result = true
+    # ======================================================================= #
+    # === @molecular_formula_of_different_molecules
+    # ======================================================================= #
+    @molecular_formula_of_different_molecules = YAML.load_file(
+      FILE_MOLECULAR_FORMULA_OF_DIFFERENT_MOLECULES
+    )
+    set_input
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i = DEFAULT_INPUT)
+    if i.is_a? Array
+      @commandline_arguments = i[1..-1] # Set the remaining as commandline arguments.
+      i = i.first # And re-assign the first input.
+    end
+    i = DEFAULT_INPUT if i.nil?
+    case i.to_s
+    when 'do_not_report'
+      @report_result = false
+      i = nil
+    when 'harnstoff'
+      i = @molecular_formula_of_different_molecules['harnstoff']
+    end
+    i = ARRAY_TEST_THESE_MOLECULES if i == :test_default_molecules
+    i = i.to_s.dup
+    # if i.include? ', '
+    #   i = i.split(',').map(&:strip)
+    # end
+    # i = [i] unless i.is_a? Array
+    @input = i
+    sanitize_input
+  end
+
+  # ========================================================================= #
+  # === input?
+  # ========================================================================= #
+  def input?
+    @input
+  end
+
+  # ========================================================================= #
+  # === sanitize_input_for_element_names
+  # ========================================================================= #
+  def sanitize_input_for_element_names(array)
+    result = []
+    if array.any? {|entry| entry == entry.downcase }
+      array.each {|entry|
+        case entry
+        when *ARRAY_HELP_OPTIONS
+          show_help :then_exit
+        end
+        if entry == entry.downcase
+          result[-1] = result[-1]+entry
+        else
+          result << entry
+        end
+      }
+    else
+      result = array
+    end
+    return result
+  end
+
+  # ========================================================================= #
+  # === calculate_compound
+  #
+  # This method will attempt to calculate the given input.
+  #
+  # The input to this method will usually be something like "Pb3".
+  # ========================================================================= #
+  def calculate_compound(i)
+    result = 0
+    if i =~ /\d+/ # if input has a number
+      splitted = i.split(/(\d+)/)
+    else # else assume that the number is one.
+      splitted = [ i, 1 ]
+    end
+    if atomgewichte?.has_key? splitted[0]
+      result = splitted[1].to_i * ATOMGEWICHTE[splitted[0]]
+    end
+    gather_individual_components(i, result)
+    return result
+  end; alias ba                          calculate_compound # === ba
+       alias summenformel                calculate_compound # === summenformel
+       alias atomgewicht                 calculate_compound # === atomgewicht
+       alias molmasse                    calculate_compound # === molmasse
+       alias molare_masse                calculate_compound # === molare_masse
+       alias calculcate_molecular_weight calculate_compound # === calculcate_molecular_weight
+
+  # ========================================================================= #
+  # === atomgewichte?
+  # ========================================================================= #
+  def atomgewichte?
+    ATOMGEWICHTE
+  end
+
+  # ========================================================================= #
+  # === set_result
+  # ========================================================================= #
+  def set_result(i)
+    @result = i
+  end
+
+  # ========================================================================= #
+  # === report_result
+  # ========================================================================= #
+  def report_result
+    e @output_string
+  end
+
+  # ========================================================================= #
+  # === gather_individual_components
+  # ========================================================================= #
+  def gather_individual_components(name, weight)
+    array = [name, weight]
+    @individual_components << array
+  end
+
+  # ========================================================================= #
+  # === bold_red
+  # ========================================================================= #
+  def bold_red(i)
+    swarn(i)
+  end
+
+  # ========================================================================= #
+  # === nice_result
+  # ========================================================================= #
+  def nice_result
+    @result.to_f.round(3).to_s
+  end
+
+  # ========================================================================= #
+  # === is_included?
+  # ========================================================================= #
+  def is_included?(i = input?)
+    i = i[0,2] if i.size > 2 # Take only the first two characters, in the event that we have more than two characters in the supplied input.
+    atomgewichte?.has_key?(i)
+  end; alias include? is_included? # === include?
+
+  # ========================================================================= #
+  # === report_that_this_element_does_not_exist
+  # ========================================================================= #
+  def report_that_this_element_does_not_exist(i)
+    opnn; e 'The given element at `'+sfancy(i.to_s)+'` does not exist.'
+    exit
+  end
+
+  # ========================================================================= #
+  # === report_result?
+  # ========================================================================= #
+  def report_result?
+    @report_result
+  end
+
+  # ========================================================================= #
+  # === result?
+  # ========================================================================= #
+  def result?
+    @result
+  end; alias result result? # === result
+       alias masse? result? # === masse?
+
+  # ========================================================================= #
+  # === menu                                                       (menu tag)
+  #
+  # The @commandline_arguments will be checked against the internal menu. 
+  # ========================================================================= #
+  def menu(i = @commandline_arguments)
+    if i.is_a? Array
+      i.each {|entry| menu(entry) }
+    else
+      case i # case tag
+      # ===================================================================== #
+      # === molmasse C5H6N2O2 --show-steps
+      # ===================================================================== #
+      when /^-?-?show(-|_)?steps$/
+        do_show_the_steps
+      # ===================================================================== #
+      # === molmasse C5H6N2O2 --show-details
+      # ===================================================================== #
+      when /^-?-?show(-|_)?details?$/,
+           '--detail'
+        do_show_details
+      # ===================================================================== #
+      # === molmasse --help
+      # ===================================================================== #
+      when *ARRAY_HELP_OPTIONS
+        show_help
+        exit
+      # ===================================================================== #
+      # === molmasse SUM
+      # ===================================================================== #
+      when 'SUM','SHOW','MORE'
+        do_show_details
+      end
+    end
+  end; alias check_against_menu menu # === check_against_menu
+
+  # ========================================================================= #
+  # === do_show_details
+  # ========================================================================= # 
+  def do_show_details
+    @show_more = true
+  end
+
+  # ========================================================================= #
+  # === opnn
+  # ========================================================================= #
+  def opnn
+    super(NAMESPACE)
+  end
+
+  # ========================================================================= #
+  # === determine_output_string
+  #
+  # This method will determine the String that will be shown to the
+  # user on the commandline.
+  # ========================================================================= #
+  def determine_output_string
+    _ = nice_result
+    if do_we_use_english?
+      @output_string = "The molecular mass of #{sfancy(@input)} is "\
+                       "#{simp(_+' u (g / mol)')}."
+    else # then we probably use german
+      @output_string = "#{rev}Die molekulare Masse von #{sfancy(@input)} "\
+                       "beträgt #{simp(_+' u (g / mol)')}."
+    end
+  end
+
+  # ========================================================================= #
+  # === show_help
+  # ========================================================================= #
+  def show_help(i = :then_exit)
+    opn; e 'Pass -SUM to show the individual sub-steps as well.'
+    exit if i == :then_exit
+  end
+
+  # ========================================================================= #
+  # === consider_modifying_the_output_string
+  # ========================================================================= #
+  def consider_modifying_the_output_string
+    if @show_more # This can modify the output string.
+      _ = ''.dup
+      Hash[@individual_components].each_pair {|key, value|
+        key = key.scan(/./).map {|entry|
+          if entry =~ /^\d+/ # Starts with a number.
+            entry << 'x'
+          end
+          entry
+        }
+        key = key.join
+        _ << key+': '+value.round(7).to_s+' | '
+      }
+      @output_string = @output_string.dup if @output_string.frozen?
+      @output_string << "#{N}#{bold_red('  (The individual components were: ').dup}#{rev}"
+      _.strip!
+      splitted = _.split('|').map {|entry|
+        Colours.kde_colour_palette_plasma_blue(entry)
+      }
+      joined = splitted.join(teal('|'))
+      @output_string << joined+
+                        bold_red(')')
+    end
+  end
+
+  # ========================================================================= #
+  # === calculate_result
+  #
+  # Use this method to calculate the result (the molecular mass).
+  # ========================================================================= #
+  def calculate_result
+    mass_number = 0
+    splitted = SplitMoleculeNames.new(input?).result
+    splitted = sanitize_input_for_element_names(splitted)
+    splitted.each {|entry|
+      add_this_amount = calculate_compound(entry)
+      if @show_the_steps
+        e "#{rev}Now adding #{royalblue(add_this_amount)} for the "\
+          "compound #{steelblue(entry)}."
+      end
+      mass_number += add_this_amount
+    }
+    set_result(mass_number)
+    determine_output_string
+  end; alias calculate calculate_result # === calculate
+
+  # ========================================================================= #
+  # === do_show_the_steps
+  # ========================================================================= #
+  def do_show_the_steps
+    @show_the_steps = true
+  end
+
+  # ========================================================================= #
+  # === sanitize_input
+  #
+  # This method will presently sanitize the input, by working on ₂ and
+  # on ₃, and replace these with the corresponding numbers. This may
+  # be useful depending on the chemical formula at hand, such as
+  # carbon dioxide (CO₂).
+  # ========================================================================= #
+  def sanitize_input
+    @input.tr!('₂','2') if @input.include? '₂'
+    @input.tr!('₃','3') if @input.include? '₃'
+    @input.tr!('₄','4') if @input.include? '₄'
+  end
+
+  # ========================================================================= #
+  # === run                                                         (run tag)
+  # ========================================================================= #
+  def run
+    check_against_menu
+    use_this_input = input?
+    if use_this_input.to_s.size < 3
+      unless is_included?
+        report_that_this_element_does_not_exist(use_this_input)
+      end
+    end
+    calculate_result
+    consider_modifying_the_output_string
+    report_result if report_result?
+  end
+
+  # ========================================================================= #
+  # === CalculateAtomicMass[]
+  # ========================================================================= #
+  def self.[](i)
+    parse(i)
+  end
+
+  # ========================================================================= #
+  # === CalculateAtomicMass.parse
+  # ========================================================================= #
+  def self.parse(i)
+    _ = CalculateAtomicMass.new(i, false)
+    _.calculate
+    return _.nice_result
+  end
+
+end
+
+# =========================================================================== #
+# === ChemistryParadise.atomic_mass_of
+#
+# This method is a shortcut, to quickly calculate the molecular mass of
+# a compound. See the usage example that follows.
+#
+# Usage example:
+#
+#   ChemistryParadise.atomic_mass_of 'C10H13N5O3' # => "251.245"
+#
+# =========================================================================== #
+def self.atomic_mass_of(i)
+  ChemistryParadise::CalculateAtomicMass.parse(i)
+end; self.instance_eval { alias return_molmasse atomic_mass_of } # === Chemistry.return_molmasse
+     self.instance_eval { alias molmass_of?     atomic_mass_of } # === Chemistry.molmass_of?
+
+end
+
+if __FILE__ == $PROGRAM_NAME
+  include ChemistryParadise
+  if ARGV.empty?
+    alias e puts
+    opn; e 'Running some tests now as no input was given to us.'
+    # ======================================================================= #
+    # === test_me
+    # ======================================================================= #
+    def test_me(i)
+      puts sprintf('  The mass number of %-4s is %3s',
+        i,
+        CalculateAtomicMass.new(i).result.to_s
+      )
+    end
+    cliner {
+      e 'Nun berechnen wir einige Atomgewichte:'
+      ARRAY_TEST_THESE_MOLECULES.each {|entry| test_me(entry) }
+    }
+    e 'Das Atomgewicht von C12H12N2 ist: '
+    e '  → '+test_me('C12H12N2').to_s
+  else
+    _ = CalculateAtomicMass.new(ARGV)
+  end
+end # mmasse T
+    # mmasse C16H12N2
+    # mmasse CH₃Cl
+    # mmasse CaCO3 --show-steps