chemistry_paradise 1.1.1

data/lib/chemistry_paradise/orbitals.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::Orbitals
+#
+# This will just output the amount of electrons residing
+# in a specific orbital.
+# =========================================================================== #
+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
+
+  # ========================================================================= #
+  # === run
+  # ========================================================================= #
+  def run
+    1.upto(@upto).each {|entry|
+      e '  '+entry.to_s.rjust(3)+' -> '+
+        sfancy(
+          calculate_for_this_orbital(entry).to_s.rjust(3)
+        )+' Orbitals.'
+    }
+  end
+
+  # ========================================================================= #
+  # === calculate_for_this_orbital
+  # ========================================================================= #
+  def calculate_for_this_orbital(n)
+    2 * (n ** 2)
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  ChemistryParadise::Orbitals.new(10)  
+end # orbitals

data/lib/chemistry_paradise/project/project_base_directory.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/project/project_base_directory.rb'
+# =========================================================================== #
+module ChemistryParadise
+
+  # ========================================================================= #
+  # === ChemistryParadise::PROJECT_BASE_DIRECTORY
+  #
+  # The constant must have a trailing '/' character.
+  # ========================================================================= #
+  PROJECT_BASE_DIRECTORY =
+    File.absolute_path("#{__dir__}/..")+'/'
+
+  # ========================================================================= #
+  # === ChemistryParadise.project_base_directory?
+  # ========================================================================= #
+  def self.project_base_directory?
+    PROJECT_BASE_DIRECTORY
+  end
+
+end

data/lib/chemistry_paradise/requires/common_external_requires.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# require 'chemistry_paradise/requires/common_external_requires.rb'
+# =========================================================================== #
+require 'yaml'
+begin
+  require 'colours'
+rescue LoadError; end
+begin
+  require 'opn'
+rescue LoadError; end
+
+begin
+  require 'cliner'
+rescue LoadError; end

data/lib/chemistry_paradise/shared.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::Shared
+#
+# To load this file, do:
+#
+#   require 'chemistry_paradise/shared.rb'
+#
+# =========================================================================== #
+require 'chemistry_paradise/requires/common_external_requires.rb'
+require 'chemistry_paradise/constants/constants.rb'
+require 'chemistry_paradise/version/version.rb'
+require 'chemistry_paradise/toplevel_methods/periodic_table.rb'
+require 'chemistry_paradise/toplevel_methods/show_electron_negativity_chart.rb'
+
+module ChemistryParadise # include ChemistryParadise::Shared
+
+module Shared # === ChemistryParadise::Shared
+
+  include ChemistryParadise::Constants
+
+  # ========================================================================= #
+  # === ARRAY_TEST_THESE_MOLECULES
+  #
+  # Test these molecules. Default values.
+  # ========================================================================= #
+  ARRAY_TEST_THESE_MOLECULES = %w(
+    NH3
+    NH4
+    MnO2
+    P2O5
+    H2O
+    Pb3O4
+    H2SO4
+    C12H12N2
+    BaCO3
+    PbCrO4
+    Al2(SO4)3
+    Ca(OH)2
+    CH3COOH
+    C12H22O11
+  )
+
+  # ========================================================================= #
+  # === is_number?
+  #
+  # This method will return true if 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
+
+  # ========================================================================= #
+  # === square
+  #
+  # Die Wurzel aus 2 ist 1.414 
+  #   chem; square 2; sqr 3; sqr 4; sqr 5; sqr 6; sqr 7; sqr 8; sqr 9
+  # ========================================================================= #
+  def square(of)
+    Math.sqrt of
+  end; alias sqr square # === sqr
+
+  # ========================================================================= #
+  # === ChemistryParadise::Shared.convert_parens
+  #
+  # This method will properly convert the () parens that can be found
+  # in a chemical formula.
+  #
+  # For instance:
+  #    Al2(SO4)3
+  #
+  # Is effectively the same such as:
+  #    Al2SO4SO4SO4
+  # ========================================================================= #
+  def self.convert_parens(i)
+    if i.is_a? Array
+      i.each {|entry| convert_parens(entry) }
+    else
+      if i.include? '('
+        n_parens = i.count('(')
+        if n_parens > 1 # Ok, this may be a really complex formula, like:
+                        #   Fe(OH)3 + H2SO4 -> Fe2(SO4)3 + H2O
+          splitted = i.split(' ')
+          splitted = splitted.map {|entry| convert_parens(entry) } # For now we remove some things. 
+          return splitted.join(' ')
+        else
+          regex = /\((.+)\)(\d)/
+          match = i.match(regex)
+          i = i[0, i.index('(')]
+          i << match[1] * match[2].to_i # Which group * n repetition
+        end
+      end
+      return i
+    end
+  end
+
+  # ========================================================================= #
+  # === periodic_table?
+  # ========================================================================= #
+  def periodic_table?
+    return Shared.periodic_table?
+  end
+
+  # ========================================================================= #
+  # === ChemistryParadise::Shared.periodic_table?
+  # ========================================================================= #
+  def self.periodic_table?
+    ::ChemistryParadise.periodic_table?
+  end
+
+  # ========================================================================= #
+  # === return_range_for_this_period
+  #
+  # This method will tell us the legal range of elements for any given
+  # period.
+  #
+  # The formula would be:
+  #
+  #   2+4n
+  #
+  # For instance:
+  #   period 1 will return (1..2).
+  #   period 2 will return (3..8).
+  # ========================================================================= #
+  def return_range_for_this_period(this_period = 1)
+    case this_period
+    when 1
+      (1..2)
+    when 2
+      (3..10)
+    when 3
+      (11..18)
+    when 4
+      (19..36)
+    when 5
+      (37..54)
+    when 6
+      (55..86)
+    when 7
+      (87..118)
+    end
+  end
+
+  # ========================================================================= #
+  # === convert_parens
+  # ========================================================================= #
+  def convert_parens(i)
+    ChemistryParadise::Shared.convert_parens(i)
+  end; alias parse convert_parens # === parse
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  include ChemistryParadise::Shared
+  pp convert_parens 'Al2(SO4)3'
+  pp convert_parens 'Fe(OH)3 + H2SO4 -> Fe2(SO4)3 + H2O'
+  ChemistryParadise::Shared.show_electron_negativity_chart
+end # rb shared.rb

data/lib/chemistry_paradise/show_electron_configuration.rb

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+# === ChemistryParadise::ShowElectronConfiguration
+#
+# Feed this class an element as input, such as Ca or Fe, and it will
+# display the electron configuration of said element.
+#
+# Usage examples:
+#   ChemistryParadise::ShowElectronConfiguration.new
+# =========================================================================== #
+# require 'chemistry_paradise/show_electron_configuration.rb'
+# =========================================================================== #
+require 'chemistry_paradise/base/base.rb'
+
+module ChemistryParadise
+
+class ShowElectronConfiguration < Base  # ShowElectronConfiguration.new
+
+  # ========================================================================= #
+  # === DEFAULT_INPUT
+  # ========================================================================= #
+  DEFAULT_INPUT = 'Ca'
+
+  # ========================================================================= #
+  # === NEBENQUANTENZAHL
+  # ========================================================================= #
+  NEBENQUANTENZAHL = {
+    's' =>  2, 
+    'p' =>  6,
+    'd' => 10,
+    'f' => 14
+  }
+
+  # ========================================================================= #
+  # 1. Periode: 1s
+  # 2. Periode: 2s 2p
+  # 3. Periode: 3s 3p
+  # 4. Periode: 4s 3d 4p
+  # 5. Periode: 5s 4d 5p
+  # 6. Periode: 6s 4f 5d 6p
+  # 7. Periode: 7s 5f 6d
+  # ========================================================================= #
+  # The following hash was taken from:
+  #
+  #   http://en.wikipedia.org/wiki/Electron_configuration#Other_exceptions_to_Madelung.27s_rule
+  #
+  # and from:
+  #
+  #   http://en.wikipedia.org/wiki/Electron_configurations_of_the_elements_%28data_page%29
+  #
+  # ========================================================================= #
+  MAIN_HASH = {
+     1 => '1s1',
+     2 => '1s2',
+     3 => '1s2 2s1',
+     4 => '1s2 2s2',
+     5 => '1s2 2s2 2p1',         #  (5) Bor
+     6 => '1s2 2s2 2p2',         #  (6) Kohlenstoff
+     7 => '1s2 2s2 2p3',         #  (7) Stickstoff
+     8 => '1s2 2s2 2p4',         #  (8) Sauerstoff 
+     9 => '1s2 2s2 2p5',         #  (9) Fluor
+    10 => '1s2 2s2 2p6',         # (10) Neon
+    11 => '1s2 2s2 2p6 3s1',     # (11) Sodium
+    12 => '1s2 2s2 2p6 3s2',     # (12) Magnesium
+    13 => '1s2 2s2 2p6 3s2 3p1', # (13) Aluminium
+    14 => '1s2 2s2 2p6 3s2 3p2', # (14) Silicon
+    15 => '1s2 2s2 2p6 3s2 3p3', # (15) Phosphorus
+    16 => '1s2 2s2 2p6 3s2 3p4', # (16) Sulfur
+    17 => '1s2 2s2 2p6 3s2 3p5', # (17) Chlorine
+    18 => '1s2 2s2 2p6 3s2 3p6', # (18) Arsen
+    19 => '1s2 2s2 2p6 3s2 3p6', # (19) Potassium
+    20 => '[Ar] 4s2',            # (20) Calcium
+    21 => '[Ar] 4s2 3d1',        # (21) Scandium
+    22 => '[Ar] 4s2 3d2',        # (22) Titanium
+    23 => '[Ar] 4s2 3d3',        # (23) Vanadium
+    24 => '[Ar] 4s1 3d5',        # (24) Chromium
+    25 => '[Ar] 4s2 3d5',        # (25) Manganese
+    26 => '[Ar] 4s2 3d6',        # (26) Iron
+    27 => '[Ar] 4s2 3d7',        # (27) Cobalt
+    28 => '[Ar] 4s2 3d8',        # (28) Nickel 
+    29 => '[Ar] 4s1 3d10',       # (29) Copper
+    30 => '[Ar] 4s2 3d10',       # (30) Zinc
+    31 => '[Ar] 3d10 4s2 4p1',   # (31) Gallium
+    32 => '[Ar] 3d10 4s2 4p2',   # (32) Germanium
+    33 => '[Ar] 3d10 4s2 4p3',   # (33) Arsenic
+    34 => '[Ar] 3d10 4s2 4p4',   # (34) Selenium
+    35 => '[Ar] 3d10 4s2 4p5',   # (35) Bromine
+    36 => '[Ar] 3d10 4s2 4p6',   # (36) Krypton
+    37 => '[Kr] 5s1',            # (37) Rubidium
+    38 => '[Kr] 5s2',            # (38) Strontium
+    39 => '[Kr] 4d1 5s2',        # (39) Yttrium
+    40 => '[Kr] 4d2 5s2',        # (40) Zirconium
+    41 => '[Kr] 4d4 5s1',        # (41) Niobium
+    42 => '[Kr] 4d5 5s1',        # (42) Molybdenum 
+    43 => '[Kr] 4d5 5s2 ',       # (43) Technetium
+    44 => '[Kr] 4d7 5s1',        # (44) Ruthenium
+    45 => '[Kr] 4d8 5s1',        # (45) Rhodium
+    46 => '[Kr] 4d10',           # (46) Palladium
+    47 => '[Kr] 4d10 5s1',       # (47) Silver
+    48 => '[Kr] 4d10 5s2',       # (48) Cadmium
+    49 => '[Kr] 4d10 5s2 5p1',   # (49) Indium
+    50 => '[Kr] 4d10 5s2 5p2',   # (50) Tin
+    51 => '[Kr] 4d10 5s2 5p3',   # (51) Antimony
+    52 => '[Kr] 4d10 5s2 5p4',   # (52) Tellurium
+    53 => '[Kr] 4d10 5s2 5p5',   # (53) Iodine
+    54 => '[Kr] 4d10 5s2 5p6',   # (54) Xenon
+    55 => '[Xe] 6s1',            # (55) Caesium
+  }
+
+  _ = Shared.periodic_table?
+
+  # ========================================================================= #
+  # === PERIODIC_TABLE
+  # ========================================================================= #
+  PERIODIC_TABLE = YAML.load_file(_) if File.exist? _
+
+  # ========================================================================= #
+  # === initialize
+  # ========================================================================= #
+  def initialize(
+      optional_input = nil,
+      run_already    = true
+    )
+    reset
+    set_input(optional_input)
+    run if run_already
+  end
+
+  # ========================================================================= #
+  # === reset
+  # ========================================================================= #
+  def reset
+    @n_electrons = 0
+    @_ = '' # The result string.
+  end
+
+  # ========================================================================= #
+  # === set_main_string
+  # ========================================================================= #
+  def set_main_string(i)
+    @_ = i
+  end
+
+  # ========================================================================= #
+  # === set_input
+  # ========================================================================= #
+  def set_input(i = N)
+    i = i.first if i.is_a? Array
+    i = DEFAULT_INPUT if i.nil?
+    i = i.to_s.dup.delete('/') # We don't need '/' characters.
+    i = periodic_table?.invert[i.to_i] if i =~ /^\d+$/
+    # ======================================================================= #
+    # Since as of June 2016, we will upcase the first character.
+    # ======================================================================= #
+    i = i.dup if i.frozen?
+    i[0,1] = i[0,1].upcase
+    @input = i
+  end
+
+  # ========================================================================= #
+  # === set_n_electrons
+  # ========================================================================= #
+  def set_n_electrons(i)
+    @n_electrons = i
+  end
+
+  # ========================================================================= #
+  # === periodic_table?
+  # ========================================================================= #
+  def periodic_table?
+    PERIODIC_TABLE
+  end
+
+  # ========================================================================= #
+  # === default_colour
+  # ========================================================================= #
+  def default_colour
+    Colours::GREY
+  end
+
+  # ========================================================================= #
+  # === main_hash?
+  # ========================================================================= #
+  def main_hash?
+    MAIN_HASH
+  end
+
+  # ========================================================================= #
+  # === check_for_inclusion
+  # ========================================================================= #
+  def check_for_inclusion
+    if periodic_table?.has_key? @input
+      set_n_electrons periodic_table?[@input]
+      e 'Found element '+sfancy(@input)+'. '+
+        'It has '+simp(@n_electrons.to_s)+' electrons.'
+      display_electron_configuration(@n_electrons)
+    else
+      e "Did not find element called `#{sfancy(@input)}`."
+    end
+  end
+
+  # ========================================================================= #
+  # === display_electron_configuration
+  #
+  # Show the specific electron configuration.
+  #
+  # For instance:
+  #   1s2 2s2 2p6 3s2 3p4
+  # ========================================================================= #
+  def display_electron_configuration(i = @n_electrons)
+    # ======================================================================= #
+    # Notify the user of invalid input.
+    # ======================================================================= #
+    unless main_hash?.has_key? i
+      e 'Note that the electron at position '+i.to_s+
+        ' is not registered.'
+    end
+    set_main_string MAIN_HASH[i]
+    # ======================================================================= #
+    # Output it next:
+    # ======================================================================= #
+    e yellow(@_)
+  end
+
+  # ========================================================================= #
+  # === run                                                         (run tag)
+  # ========================================================================= #
+  def run
+    check_for_inclusion
+  end
+
+end; end
+
+if __FILE__ == $PROGRAM_NAME
+  include ChemistryParadise
+  if ARGV.first
+    ShowElectronConfiguration.new(ARGV.first)
+  else
+    ShowElectronConfiguration.new(ARGV)
+  end
+end # $RUBY_CHEMISTRY/show_electron_configuration.rb