chemistry_paradise 1.3.1

data/lib/chemistry_paradise/utility_scripts/combustion_analysis.rb

@@ -0,0 +1,207 @@
+#!/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
+    e @result
+  end
+
+  # ========================================================================= #
+  # === determine_the_result
+  # ========================================================================= #
+  def determine_the_result
+    @result = @hash_ratio.map {|k, v|
+      v = v.to_i
+      case v
+      when 1
+        v = '₁'
+      when 2
+        v = '₂'
+      when 3
+        v = '₃'
+      when 4
+        v = '₄'
+      when 5
+        v = '₅'
+      when 6
+        v = '₆'
+      when 7
+        v = '₇'
+      when 8
+        v = '₈'
+      when 9
+        v = '₉'
+      when 12
+        v = '₁₂'
+      end
+      "#{k}#{v}"
+    }.join
+  end
+
+  # ========================================================================= #
+  # === result?
+  # ========================================================================= #
+  def result?
+    @result
+  end
+
+  # ========================================================================= #
+  # === run                                                         (run tag)
+  # ========================================================================= #
+  def run
+    _ = first?
+    parse_the_main_input(_)
+    work_on_the_hash_ratio
+    determine_the_result
+    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/utility_scripts/electron_negativity_chart.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::ElectronNegativityChart
+#
+# This class will tell us about the individual electron negativity of a
+# given element at hand.
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class ElectronNegativityChart < ::ChemistryParadise::Base
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      optional_input = nil,
+      run_already    = true
+    )
+    set_input(optional_input)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i)
+    @input = i
+  end
+
+  # ========================================================================= #
+  # === show_chart
+  #
+  # Show the particular electronegativy chart for that element.
+  # ========================================================================= #
+  def show_chart
+    # ======================================================================= #
+    # Tap into the elctron negativity chart next.
+    # ======================================================================= #
+    electron_negativity_chart?.each_pair {|key, value|
+      e "#{key.ljust(2)} -> #{value.to_s}"
+    }
+  end
+
+  # ========================================================================= #
+  # === entry?
+  # ========================================================================= #
+  def entry?
+    @input.first
+  end
+
+  # ========================================================================= #
+  # === ElectronNegativityChart.show_chart
+  # ========================================================================= #
+  def self.show
+    ElectronNegativityChart.new.show_chart
+  end
+
+  # ========================================================================= #
+  # === run
+  # ========================================================================= #
+  def run
+    if @input.nil?
+      show_chart
+    else
+      e electron_negativity_chart?[entry?]
+    end
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  include ChemistryParadise
+  ElectronNegativityChart.new(ARGV)
+end # echart P

data/lib/chemistry_paradise/utility_scripts/equalize_chemical_formula.rb

@@ -0,0 +1,84 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::EqualizeChemicalFormula
+#
+# This class will fill in the missing stoichiometric numbers.
+#
+# Usage examples:
+#
+#   ChemistryParadise::EqualizeChemicalFormula.new(ARGV)
+#
+# =========================================================================== #
+# require 'chemistry_paradise/utility_scripts/equalize_chemical_formula'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class EqualizeChemicalFormula < ::ChemistryParadise::Base  # === EqualizeChemicalFormula
+
+  # ========================================================================= #
+  # === DEFAULT_FORMULA
+  # ========================================================================= #
+  DEFAULT_FORMULA = 'Fe(OH)3 + H2SO4 -> Fe2(SO4)3 + H2O'
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      i           = nil,
+      run_already = true
+    )
+    set_test_this_formula(i)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === set_original_input
+  # ========================================================================= #
+  def set_original_input(i)
+    @original_input = i
+  end
+
+  # ========================================================================= #
+  # === set_test_this_formula
+  # ========================================================================= #
+  def set_test_this_formula(
+      i = DEFAULT_FORMULA
+    )
+    i = DEFAULT_FORMULA if i.nil?
+    i = DEFAULT_FORMULA if i.empty?
+    set_original_input(i) # Call this before parse().
+    i = parse(i)
+    @test_this_formula = i
+  end
+
+  # ========================================================================= #
+  # === analyze_dataset
+  # ========================================================================= #
+  def analyze_dataset
+    splitted = @test_this_formula.split('->')
+    links = splitted[0]
+    rechts = splitted[1]
+    opn; e 'Auf der '+RED+'linken Seite '+WHITE+'finden wir: '+links
+    opn; e 'Auf der '+RED+'rechten Seite '+WHITE+'finden wir: '+rechts
+pp 'TODO: WIR MÜSSEN NOCH BERECHNEN WIE VIELE'
+pp 'ELEMENTE DORT VORKOMMEN'
+pp splitted
+  end
+
+  # ========================================================================= #
+  # === run                                                         (run tag)
+  # ========================================================================= #
+  def run
+    analyze_dataset
+pp self
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::EqualizeChemicalFormula.new(ARGV)
+end # $RUBY_CHEMISTRY/equalize_chemical_formula.rb

data/lib/chemistry_paradise/utility_scripts/equation_solver.rb

@@ -0,0 +1,130 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# =========================================================================== #
+# === ChemistryParadise::EquationSolver
+#
+# Usage example:
+#   ChemistryParadise::EquationSolver.new
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+require 'chemistry_paradise/split_molecule_names.rb'
+
+module ChemistryParadise
+
+class EquationSolver < ::ChemistryParadise::Base # require 'equation_solver'; EquationSolver.new
+
+  # ========================================================================= #
+  # === THIS_FORMULA
+  # ========================================================================= #
+  THIS_FORMULA = 'NH3HHH + O2 -> N2 + H2O'
+
+  # ========================================================================= #
+  # === TOKEN_TO_SPLIT_AT
+  # ========================================================================= #
+  TOKEN_TO_SPLIT_AT = '->'
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      i           = nil,
+      run_already = true
+    )
+    reset
+    set_input(i)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset # (reset tag)
+    @token_to_split_at = TOKEN_TO_SPLIT_AT
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i = '')
+    i = i.first if i.is_a? Array
+    i = THIS_FORMULA if i.nil?
+    i = i.to_s.dup
+    i.strip!
+    # ======================================================================= #
+    # Next, we will get rid of all ' '.
+    # ======================================================================= #
+    i.tr!(' ','')
+    @input = i
+  end
+
+  # ========================================================================= #
+  # === left?
+  # ========================================================================= #
+  def left?
+    @left_hand_side
+  end
+
+  # ========================================================================= #
+  # === right?
+  # ========================================================================= #
+  def right?
+    @right_hand_side
+  end
+
+  # ========================================================================= #
+  # === ensure_that_the_token_is_correct
+  # ========================================================================= #
+  def ensure_that_the_token_is_correct
+    if @input.include? '=' # In this case we overrule the token.
+      @token_to_split_at = '='
+    end
+  end
+
+  # ========================================================================= #
+  # === split_into_components
+  # ========================================================================= #
+  def split_into_components
+    @left_hand_side, @right_hand_side = @input.
+      split(@token_to_split_at).map(&:strip)
+    # ======================================================================= #
+    # Ok, we now have our left side, and we have our right side.
+    # We will next get the total content of Elements at the left
+    # and at the right side.
+    # ======================================================================= #
+    p SplitMoleculeNames.new left?
+    p SplitMoleculeNames.new right?
+    if are_both_sides_equal?
+      opn; e 'Both sides are now equal.'
+    else
+      opn; e 'Both sides are not equal.'
+    end
+  end
+
+  # ========================================================================= #
+  # === are_both_sides_equal?
+  # ========================================================================= #
+  def are_both_sides_equal?
+    result = false
+    # ======================================================================= #
+    # We have to eliminate the '+' characters.
+    # ======================================================================= #
+    left  = SplitMoleculeNames.new(left?.delete('+')).total?
+    right = SplitMoleculeNames.new(right?.delete('+')).total?
+    result = ( left == right )
+    return result
+  end
+
+  # ========================================================================= #
+  # === run
+  # ========================================================================= #
+  def run # (run tag)
+    ensure_that_the_token_is_correct
+    split_into_components
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::EquationSolver.new(ARGV)
+end # equation_solver
+    # equation_solver '2 Fe + 3 Cl2 = FeCl3'

data/lib/chemistry_paradise/utility_scripts/orbitals.rb

@@ -0,0 +1,70 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::Orbitals
+#
+# This class will just output the amount of electrons residing in a 
+# specific orbital.
+# =========================================================================== #
+# require 'chemistry_paradise/utility_scripts/orbitals.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class Orbitals < Base # === ChemistryParadise::Orbitals
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      upto_n      = 10,
+      run_already = true
+    )
+    reset
+    set_upto(upto_n)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === set_upto
+  # ========================================================================= #
+  def set_upto(i = 10) # 10 is default.
+    @upto = i
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset
+    set_upto
+  end
+
+  # ========================================================================= #
+  # === calculate_for_this_orbital
+  # ========================================================================= #
+  def calculate_for_this_orbital(n)
+    2 * (n ** 2)
+  end
+
+  # ========================================================================= #
+  # === run
+  # ========================================================================= #
+  def run
+    e
+    1.upto(@upto).each {|entry|
+      e rev+
+        '  '+entry.to_s.rjust(3)+' → '+
+        sfancy(
+          calculate_for_this_orbital(entry).to_s.rjust(3)
+        )+' Orbitals.'
+    }
+    e
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::Orbitals.new(10)  
+end # orbitals

data/lib/chemistry_paradise/utility_scripts/show_electron_negativity_of_this_element.rb

@@ -0,0 +1,103 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::ShowElectronNegativityOfThisElement
+#
+# This class will report the electron negativity of the input-element,
+# such as "S" or "Fe" and so forth (chemical elements).
+#
+# Usage example in ruby:
+#
+#   Chemistry::ShowElectronNegativityOfThisElement.new(ARGV)
+#
+# =========================================================================== #
+# require 'chemistry_paradise/utility_scripts/show_electron_negativity_of_this_element.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class ShowElectronNegativityOfThisElement < Base # === ChemistryParadise::ShowElectronNegativityOfThisElement
+
+  # ========================================================================= #
+  # === NAMESPACE
+  # ========================================================================= #
+  NAMESPACE = inspect
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      i           = nil,
+      run_already = true
+    )
+    reset
+    set_input(i)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset                                                     (reset tag)
+  # ========================================================================= #
+  def reset
+    super()
+    @dataset = Constants::ELECTRON_NEGATIVITY_CHART
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i = '')
+    i = [i] unless i.is_a? Array
+    @input = i
+  end
+
+  # ========================================================================= #
+  # === input?
+  # ========================================================================= #
+  def input?
+    @input
+  end
+
+  # ========================================================================= #
+  # === run                                                         (run tag)
+  # ========================================================================= #
+  def run
+    try_to_detect_the_electron_negativity_of_the_passed_elements
+  end
+
+  # ========================================================================= #
+  # === try_to_detect_the_electron_negativity_of_the_passed_elements
+  # ========================================================================= #
+  def try_to_detect_the_electron_negativity_of_the_passed_elements
+    dataset = @dataset
+    input?.each {|this_element|
+      if dataset.has_key? this_element
+        electron_negativity_value = dataset[this_element]
+        e "#{simp(this_element.ljust(2))} has an electron negativity of "\
+          "#{sfancy(electron_negativity_value)}"\
+          " (in this Pauling electronegativity scale)"
+      end
+    }
+  end
+
+  # ========================================================================= #
+  # === opnn
+  # ========================================================================= #
+  def opnn
+    super(NAMESPACE)
+  end
+
+  # ========================================================================= #
+  # === []
+  # ========================================================================= #
+  def self.[](i = '')
+    self.new(i)
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::ShowElectronNegativityOfThisElement.new(ARGV)
+end # showelectronnegativityofthiselement S

data/lib/chemistry_paradise/verbose_chemical_calculation.rb

@@ -0,0 +1,21 @@
+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# Purpose of this class is to explain what we are doing in a
+# step-by-step wise fashion.
+#
+# Right now this is a stub.
+# =========================================================================== #
+module ChemistryParadise
+
+class VerboseChemicalCalculation
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize
+e 'This is currently a stub.'
+  end
+
+end; end