chemistry_paradise 1.1.1

data/lib/chemistry_paradise/show_electron_negativity_of_this_element.rb

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+#!/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
+# =========================================================================== #
+# require 'chemistry_paradise/show_electron_negativity_of_this_element.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class ShowElectronNegativityOfThisElement < Base # === ChemistryParadise::ShowElectronNegativityOfThisElement.new
+
+  # ========================================================================= #
+  # === 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 # show_electron_negativity_of_this_element S

data/lib/chemistry_paradise/show_element.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::ShowElement
+#
+# Input should be something like this:
+#
+#   show_element 'Xe+5'
+#
+# Usage example:
+#   ChemistryParadise::ShowElement.new
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class ShowElement < ::ChemistryParadise::Base # require 'show_element'; ShowElement.new
+
+  # ========================================================================= #
+  # === NAMESPACE
+  # ========================================================================= #
+  NAMESPACE = inspect
+
+  # ========================================================================= #
+  # === PERIODIC_TABLE
+  # ========================================================================= #
+  PERIODIC_TABLE = YAML.load_file(ChemistryParadise::Shared.periodic_table?)
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      i           = nil,
+      run_already = true
+    )
+    reset
+    set_input(i)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset # (reset tag)
+    set_name_of_the_element
+    set_relative_position
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i = '')
+    i = i.first if i.is_a? Array
+    i = i.to_s.dup if i
+    @input = i
+    process_input
+  end
+
+  # ========================================================================= #
+  # === set_relative_position
+  # ========================================================================= #
+  def set_relative_position(i = 0)
+    i = i.to_i if i
+    @relative_position = i
+  end
+
+  # ========================================================================= #
+  # === process_input
+  # ========================================================================= #
+  def process_input
+    if    @input.include? '+'
+      set_batch('+')
+    elsif @input.include? '-'
+      set_batch('-')
+    else
+      set_name_of_the_element(@input)
+    end
+  end
+
+  # ========================================================================= #
+  # === set_batch
+  #
+  # This will set both (1) the name and (2) the relative position.
+  # ========================================================================= #
+  def set_batch(on_which_token = '+')
+    _ = @input.split(on_which_token)
+    set_name_of_the_element _[0]
+    _[1] = '-'+_[1].to_s if on_which_token == '-'
+    set_relative_position   _[1]
+  end
+
+  # ========================================================================= #
+  # === new_position?
+  # ========================================================================= #
+  def new_position?
+    @relative_position
+  end
+
+  # ========================================================================= #
+  # === report_result
+  # ========================================================================= #
+  def report_result
+    current_position = PERIODIC_TABLE[@name_of_the_element]
+    current_position = current_position + new_position?
+    opnn; e PERIODIC_TABLE.invert[current_position]+' is at position '+
+            sfancy(current_position.to_s)+'.'
+  end
+
+  # ========================================================================= #
+  # === set_name_of_the_element
+  # ========================================================================= #
+  def set_name_of_the_element(i = nil)
+    # ======================================================================= #
+    # if the input is a number, we invert the PERIODIC_TABLE.
+    # ======================================================================= #
+    if i =~ /^\d+$/
+      i = PERIODIC_TABLE.invert[i.to_i]
+    end
+    @name_of_the_element = i
+  end
+
+  # ========================================================================= #
+  # === run
+  # ========================================================================= #
+  def run # (run tag)
+    report_result
+  end
+
+  # ========================================================================= #
+  # === opnn
+  # ========================================================================= #
+  def opnn
+    super(NAMESPACE)
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::ShowElement.new(ARGV)
+end # show_element 'Xe+5'

data/lib/chemistry_paradise/split_molecule_names.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::SplitMoleculeNames
+#
+# Input to this class here can be something like 'C12H11O11'. See the
+# bottom of this file to find out what can be done.
+#
+# Do not input the charge of the molecule in question.
+# =========================================================================== #
+# require 'chemistry_paradise/split_molecule_names.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class SplitMoleculeNames < ::ChemistryParadise::Base
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      i = 'C12H11O11'
+    )
+    reset
+    set_input(i)
+    split # This is the actual run method.
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset
+    super()
+    @result = []
+    @total  = Hash.new(0) # Hash that keeps track of n elements each. Default value will be 0.
+  end
+
+  # ========================================================================= #
+  # === result?
+  # ========================================================================= #
+  def result?
+    @result
+  end; alias result result? # === result
+
+  # ========================================================================= #
+  # === is_number?
+  #
+  # This returns true if the input is a number, else false. For this it
+  # uses the .to_i method trick, which returns 0 for non-numbers.
+  # ========================================================================= #
+  def is_number?(i)
+    result = (i.to_i.to_s == i)
+    return result
+  end
+
+  # ========================================================================= #
+  # === split
+  #
+  # This method will return an array with all the elements.
+  # ========================================================================= #
+  def split(i = @input)
+    array = []
+    _ = ''.dup
+    if i
+      i.chars.each_with_index {|token, index|
+        if is_number? token # We found a number here. We simply append it then.
+          _ << token # return the old data
+        elsif token.downcase == token
+          _ << token
+        else # Not a number, must be a character.
+          unless _.empty?
+            array << _
+            _ = ''.dup
+          end
+          _ = token
+        end
+        array << _ if (index + 1) == i.size
+      }
+      @result = array
+      determine_total
+      return array
+    end
+  end
+
+  # ========================================================================= #
+  # === ignore_numbers
+  #
+  # This will ignore numbers in a guaranteed manner.
+  # ========================================================================= #
+  def ignore_numbers(i)
+    return i.gsub(/\d+/,'')
+  end
+
+  # ========================================================================= #
+  # === return_n_elements
+  #
+  # Must return an Integer.
+  # ========================================================================= #
+  def return_n_elements(i)
+    result = 0
+    if i =~ /\d+/ # Ok has at least one number.
+      i = i[/(\d+)/][0]
+    else
+      i = 1
+    end
+    result = i.to_i
+    return result
+  end
+
+  # ========================================================================= #
+  # === determine_total
+  #
+  # If the input is @result then it was already properly pre-sorted for us.
+  # ========================================================================= #
+  def determine_total(i = @result)
+    i.each {|entry|
+      this_real_key = ignore_numbers(entry)
+      if @total.has_key? this_real_key
+        @total[this_real_key] = @total[this_real_key]+return_n_elements(entry)
+      else # Else we must make a new key; the Laufindex kann aber 1-n sein.
+        @total[this_real_key] = return_n_elements(entry)
+      end
+    }
+  end
+
+  # ========================================================================= #
+  # === total?
+  # ========================================================================= #
+  def total?
+    @total # This must always be a Hash.
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i)
+    if i
+      i = convert_parens(i) if i.include? ')'
+      if i.include? ' '
+        i.strip!
+        if i.include? '+' # Ok, input here can be like: '2 Fe + 3 Cl2'
+          i = i.gsub(/(\d)+ /,'\1')
+          i = i.gsub(/ \+ /,'')
+        end
+        # ===================================================================== #
+        # But it can also include internal ' ', which we will remove next.
+        # ===================================================================== #
+        i.delete!(' ')
+      end
+    end
+    @input = i
+  end
+
+end
+
+# =========================================================================== #
+# === ChemistryParadise.split_this_molecular_formula_into_a_hash
+# =========================================================================== #
+def self.split_this_molecular_formula_into_a_hash(i)
+  i = i.first if i.is_a? Array
+  SplitMoleculeNames.new(i).result
+end
+
+end
+
+if __FILE__ == $PROGRAM_NAME
+  include ChemistryParadise
+  puts 'Testing whether this class can properly Split Compound Names:'
+  if ARGV.empty?
+    pp SplitMoleculeNames.new.result
+    pp SplitMoleculeNames.new('P2O5').result
+    pp SplitMoleculeNames.new('C6H14N4O2').result
+    pp SplitMoleculeNames.new('Al2(SO4)3').result
+    pp SplitMoleculeNames.new('Fe(OH)3').result
+    pp SplitMoleculeNames.new('H2SO4').result
+    pp SplitMoleculeNames.new('Fe2(SO4)3').result
+    pp SplitMoleculeNames.new('Fe2(SO4)3').total?
+    p 'Will test this input next: 2 Fe + 3 Cl2'
+    pp SplitMoleculeNames.new('2 Fe + 3 Cl2').result
+  else
+    SplitMoleculeNames.new(ARGV).result
+  end
+end # $CHEMISTRY/split_molecule_names.rb

data/lib/chemistry_paradise/toplevel_methods/atomgewichte.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/toplevel_methods/atomgewichte.rb'
+# =========================================================================== #
+require 'chemistry_paradise/constants/file_constants.rb'
+
+module ChemistryParadise
+
+  # ========================================================================= #
+  # === ChemistryParadise.file_atomgewichte
+  # ========================================================================= #
+  def self.file_atomgewichte
+    Constants::FILE_ATOMGEWICHTE
+  end
+
+  # ========================================================================= #
+  # === ChemistryParadise.atomgewichte?
+  # ========================================================================= #
+  def self.atomgewichte?
+    require 'yaml'
+    YAML.load_file(Constants::FILE_ATOMGEWICHTE)
+  end
+
+end
+
+if __FILE__ == $PROGRAM_NAME
+  puts ChemistryParadise.file_atomgewichte
+  pp ChemistryParadise.atomgewichte?
+end