Class: ChemistryParadise::CalculateAtomicMass

Inherits:
Base
  • Object
show all
Defined in:
lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb

Overview

ChemistryParadise::CalculateAtomicMass

Constant Summary collapse

NAMESPACE =
#

NAMESPACE

#
inspect
ARRAY_HELP_OPTIONS =
#

ARRAY_HELP_OPTIONS

#
%w(
  HELP help --help --h -h
)
ATOMGEWICHTE = 
YAML.load_file(File.expand_path('~')+File.basename(_))
DEFAULT_INPUT =
#

ChemistryParadise::CalculateAtomicMass::DEFAULT_INPUT

#
'P2O5'

Constants inherited from Base

Base::FILE_MOLECULAR_FORMULA_OF_DIFFERENT_MOLECULES

Constants included from Shared

Shared::ARRAY_TEST_THESE_MOLECULES

Constants included from Constants

ChemistryParadise::Constants::ELECTRON_NEGATIVITY_CHART, ChemistryParadise::Constants::FILE_ATOMGEWICHTE, ChemistryParadise::Constants::FILE_ELECTRON_NEGATIVITY_CHART, ChemistryParadise::Constants::FILE_PERIODIC_TABLE_OF_THE_ELEMENTS, ChemistryParadise::Constants::N, ChemistryParadise::Constants::PLANK_CONSTANT, ChemistryParadise::Constants::PROPER_FILLORDER, ChemistryParadise::Constants::SPEED_OF_LIGHT

Class Method Summary collapse

Instance Method Summary collapse

Methods inherited from Base

#be_quiet, #be_verbose?, #cd, #cliner, #commandline_arguments?, #do_use_the_english_language, #do_use_the_german_language, #do_we_use_english?, #esystem, #first_argument?, #gold, #grey, #initialize_the_internal_hash, #internal_hash?, #is_on_roebe?, #mediumpurple, #namespace?, #olivedrab, #rev, #royalblue, #set_be_verbose, #set_commandline_arguments, #sfancy, #steelblue, #teal, #tomato, #use_which_language?, #yellow

Methods included from Shared

#convert_parens, #is_number?, #periodic_table?, periodic_table?, #return_range_for_this_period, #square

Methods included from Constants

#electron_negativity_chart?

Constructor Details

#initialize(optional_input = ARGV, run_already = true) ⇒ CalculateAtomicMass

#

initialize

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 50

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
  # ======================================================================= #
  # === Handle blocks next
  # ======================================================================= #
  if block_given?
    yielded = yield
    case yielded
    # ===================================================================== #
    # === :do_not_exit
    # ===================================================================== #
    when :do_not_exit
      @may_we_exit = false
    else
      if yielded.is_a? Hash
        _ = yielded
        if _.has_key? :verbosity
          @report_result = _[:verbosity]
        end
        if _.has_key? :may_we_exit
          @may_we_exit =_[:may_we_exit]
        end
      end
    end
  end
  run if run_already
end

Class Method Details

.[](i) ⇒ Object

#

ChemistryParadise::CalculateAtomicMass[]

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 498

def self.[](i)
  parse(i)
end

.parse(i) ⇒ Object

#

ChemistryParadise::CalculateAtomicMass.parse

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 505

def self.parse(i)
  _ = new(i, false)
  _.calculate
  return _.nice_result
end

Instance Method Details

#atomgewichte? ⇒ Boolean

#

atomgewichte?

#

Returns:

  • (Boolean) 


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 222

def atomgewichte?
  ATOMGEWICHTE
end

#bold_red(i) ⇒ Object

#

bold_red

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 251

def bold_red(i)
  swarn(i)
end

#calculate_compound(i) ⇒ Object Also known as: ba, summenformel, atomgewicht, molmasse, molare_masse, calculcate_molecular_weight

#

calculate_compound

This method will attempt to calculate the given input.

The input to this method will usually be something like “Pb3”.

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 200

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

#calculate_result(i = input? ) ⇒ Object Also known as: calculate

#

calculate_result

Use this method to calculate the result (the molecular mass).

Keep in mind that the input may be somewhat complex, such as “(NH₄)₂SO₄”. This has to be expanded first.

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 473

def calculate_result(
    i = input?
  )
  mass_number = 0 # This will become the result eventually.
  i.squeeze!(' ')
  # ======================================================================= #
  # Let class SplitMoleculeNames split the components next.
  # ======================================================================= #
  splitted = SplitMoleculeNames.new(i).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

#consider_modifying_the_output_string ⇒ Object

#

consider_modifying_the_output_string

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 377

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 # Disabled as of July 2021. May be re-enabled at a later time.
        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

#determine_output_string ⇒ Object

#

determine_output_string

This method will determine the String that will be shown to the user on the commandline.

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 353

def determine_output_string
  _ = nice_result
  if do_we_use_english?
    @output_string = "#{rev}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

#do_show_details ⇒ Object

#

do_show_details

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 336

def do_show_details
  @show_more = true
end

#do_show_the_steps ⇒ Object

#

do_show_the_steps

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 405

def do_show_the_steps
  @show_the_steps = true
end

#exit_the_program(may_we_exit = @may_we_exit) ⇒ Object

#

exit_the_program

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 455

def exit_the_program(
    may_we_exit = @may_we_exit
  )
  case may_we_exit
  when :then_exit
    may_we_exit = true
  end
  exit if may_we_exit
end

#gather_individual_components(name, weight) ⇒ Object

#

gather_individual_components

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 243

def gather_individual_components(name, weight)
  array = [name, weight]
  @individual_components << array
end

#input? ⇒ Boolean

#

input?

#

Returns:

  • (Boolean) 


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 166

def input?
  @input
end

#is_included?(i = input?) ) ⇒ Boolean Also known as: include?

#

is_included?

#

Returns:

  • (Boolean) 


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 265

def is_included?(i = input?)
  i = i.dup
  # ======================================================================= #
  # First remove all numbers from the input:
  # ======================================================================= #
  i.delete!('0-9')   
  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

#menu(i = @commandline_arguments) ⇒ Object Also known as: check_against_menu

#

menu (menu tag)

The @commandline_arguments will be checked against the internal menu.

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 295

def menu(i = @commandline_arguments)
  if i.is_a? Array
    i.each {|entry| menu(entry) }
  else
    case i # case tag
    # ===================================================================== #
    # === molmasse C5H6N2O2 --english
    # ===================================================================== #
    when /^-?-?english$/
      do_use_the_english_language
    # ===================================================================== #
    # === molmasse C5H6N2O2 --show-steps
    # ===================================================================== #
    when /^-?-?show(-|_)?steps$/
      do_show_the_steps
    # ===================================================================== #
    # === molmasse C5H6N2O2 --show-details
    # ===================================================================== #
    when /^-?-?show(-|_)?details?$/,
         '--detail'
      do_show_details
    # ===================================================================== #
    # === molmasse --help
    # ===================================================================== #
    when *ARRAY_HELP_OPTIONS
      show_help
      exit_the_program
    # ===================================================================== #
    # === molmasse SUM
    # ===================================================================== #
    when 'SUM',
         'SHOW',
         'MORE'
      do_show_details
    end
  end
end

#nice_result ⇒ Object

#

nice_result

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 258

def nice_result
  @result.to_f.round(3).to_s
end

#opnn ⇒ Object

#

opnn

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 343

def opnn
  super(NAMESPACE)
end

#report_result ⇒ Object

#

report_result

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 236

def report_result
  e @output_string
end

#report_result? ⇒ Boolean

#

report_result?

#

Returns:

  • (Boolean) 


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 278

def report_result?
  @report_result
end

#report_that_this_element_does_not_exist(i, may_we_exit = @may_we_exit) ⇒ Object

#

report_that_this_element_does_not_exist

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 445

def report_that_this_element_does_not_exist(
    i, may_we_exit = @may_we_exit
  )
  opnn; e 'The given element at `'+sfancy(i.to_s)+'` does not exist.'
  exit_the_program(may_we_exit)
end

#reset ⇒ Object

#

reset

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 90

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
  # ======================================================================= #
  # === @may_we_exit
  # ======================================================================= #
  @may_we_exit = true
  # ======================================================================= #
  # === @molecular_formula_of_different_molecules
  # ======================================================================= #
  @molecular_formula_of_different_molecules = YAML.load_file(
    FILE_MOLECULAR_FORMULA_OF_DIFFERENT_MOLECULES
  )
  set_input
end

#result? ⇒ Boolean Also known as: result, masse?

#

result?

#

Returns:

  • (Boolean) 


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 285

def result?
  @result
end

#run ⇒ Object

#

run (run tag)

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 429

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

#sanitize_input ⇒ Object

#

sanitize_input (sanitize tag)

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).

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 417

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'
  if @input.include? '∙'
    @input.tr!('∙','|')
  end
end

#sanitize_input_for_element_names(array) ⇒ Object

#

sanitize_input_for_element_names

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 173

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

#set_input(i = DEFAULT_INPUT) ⇒ Object

#

set_input

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 140

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

#set_result(i) ⇒ Object

#

set_result

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 229

def set_result(i)
  @result = i
end

#show_help(i = :then_exit) ⇒ Object

#

show_help

#


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# File 'lib/chemistry_paradise/utility_scripts/calculate_atomic_mass.rb', line 367

def show_help(
    i = :then_exit
  )
  opn; e 'Pass -SUM to show the individual sub-steps as well.'
  exit_the_program(i)
end