chemistry_paradise 1.1.1

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data/README.md

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+[![forthebadge](http://forthebadge.com/images/badges/built-with-love.svg)](https://www.gobolinux.org/)
+[![forthebadge](http://forthebadge.com/images/badges/made-with-ruby.svg)](https://www.ruby-lang.org/en/)
+[![Gem Version](https://badge.fury.io/rb/chemistry_paradise.svg)](https://badge.fury.io/rb/chemistry_paradise)
+
+## Introduction
+
+This project bundles together some commonly used methods and classes
+related to **chemistry**.
+
+## The individual classes in this project
+
+To the individual classes:
+
+- **CalculateAtomicMass** will calculate the mass.
+
+Argument to this class should be something such as <b>C16H12N2</b>.
+
+So:
+
+    ChemistryParadise::CalculateAtomicMass.new('C16H12N2')
+    ChemistryParadise::CalculateAtomicMass.new('CH3Cl')
+    ChemistryParadise::CalculateAtomicMass.new('CH₃Cl') # ← This variant also works since as of December 2019.
+    ChemistryParadise::CalculateAtomicMass.new('CO₂')   # ← As does this, too, since as of December 2019.
+
+If you need **english output**, look at the entry default language
+to use within the project, in this file.
+
+- **ChemistryParadise::Orbitals** will simply show how many
+electrons fit into an orbital.
+
+- The class **ChemistryParadise::ShowElectronConfiguration**
+will report the electron configuration for the given element.
+
+For example, if you pass 'Fe' as element (iron), then the
+class will report something like this:
+
+    Found element Fe. It has 26 electrons.
+    [Ar] 4s2 3d6
+
+Specific example in pure ruby:
+
+    require 'chemistry_paradise'
+    ChemistryParadise::ShowElectronConfiguration.new('Fe')
+
+Note that this may not work as well for heavy atoms, but for
+the more common ~smaller atoms, it should work fine.
+
+Do note that since as of March 2020 a few chemical substances
+can be quickly queried by their trivial name, including a 
+few german names.
+
+Example:
+
+    molmasse harnstoff
+
+This would be the very same as:
+
+    molmasse CH₄N₂O
+    molmasse CH4N2O
+
+## Default language to use within the project
+
+The project initially showed output mostly in the german language.
+
+However had - most people may prefer the english language, so a
+switch exists that allows you to toggle the behaviour of the
+ChemistryParadise project, in regards to the language at hand.
+
+If you wish to **use the english language**, you can use the following
+method call:
+
+    ChemistryParadise.do_use_english
+
+Also, the Base class allows one to switch between the english
+and the german language.
+
+Either way, past this point, if you invoke **class CalculateAtomicMass**,
+it will then report the result in english. Internally the
+module-method instance variable called <b>@language</b> will
+keep track of the language at hand.
+
+See also the test/ subdirectory to look at this in action.
+
+## German names of atoms/elements
+
+In the german language, we can find names such as <b>Quecksilber</b>
+for the element <b>Hg</b> (mercury, aka <b>hydrargyrum</b>).
+
+The file <b>german_names_of_elements_to_element_symbol.rb</b>
+handles this conversion, but you can also query the translated
+symbol-name from the commandliny, by using a pseudo-regex such
+as:
+
+    chemistry_paradise /Quecksilber/
+
+So in other words, the german name of the element at hand is
+to be put between the two **/** characters.
+
+The default pseudo-regex may change one day, in which case
+the change would be properly documented here as well.
+
+## class ChemistryParadise::ShowElectronNegativityOfThisElement
+
+<b>class ChemistryParadise::ShowElectronNegativityOfThisElement</b>
+can be used to show, on the commandline, the **electronegativity**
+of the given elements.
+
+So for example, if you'd want to know to know the electron negativity
+of Fluor and Iron, you'd pass in this:
+
+    ChemistryParadise::ShowElectronNegativityOfThisElement.new(['F','Fe'])
+
+From the commandline, if you aliased towards the .rb file, simply pass
+in F and Fe, without any ' quotes.
+
+If you want another accessor, also from the commandline, then do:
+
+    chemistry_paradise --electronegativity-of=F/Fe
+
+In that case, <b>/</b> acts as the separator between several elements.
+
+<b>Always input the element symbol, NOT the long name of the
+element.</b>
+
+See **wikipedia** for a complete list of elements.
+
+If you intent to use this part of the chemistry_paradise project
+to predict whether two elements form an ionic bond, as a rule of
+thumb, the difference should be at the very least <b>1.5</b> between
+the two elements; ideally <b>1.8</b>. Past that point it can
+be concluded, that two different elements with such a large
+discrepancy in their electron negativity values, would form 
+<b>ionic bonds</b> (if they would bind to one another in the
+first place, that is).
+
+## Showing the individual steps
+
+If you wish to display the molecular mass of some compound, on
+the commandline, and would also like to display the individual
+steps done, you can use the following commandline flag:
+
+    mmasse CaCO3 --show-steps
+
+Note that this will probably be extended in the future, so
+that this also works a bit like a **debug-flag**. The idea
+here is to be able to verify what is going on in a simple
+manner, rather than to merely rely on the output **assumed**
+to be correct.
+
+## class ChemistryParadise::CombustionAnalysis 
+
+**class ChemistryParadise::CombustionAnalysis** can be used
+to analyse the combustion of a compound.
+
+Say that you know these values:
+
+    K 28,93%
+    S 23,72%
+    O 47.35%
+
+K means Kalium aka Sodium (correction in November 2020: Sodium
+is, of course, Na aka Natrium; not sure why the german name
+matches, whereas the english one does not, but evidently I
+made the mistake in assuming that Kalium would be Sodium,
+which was **evidently** incorrect).
+
+Note that 28,93% refers to 28.93% of **100%**
+of the given substance is stored in Kalium.
+
+Next, we invoke the class from the commandline; I aliased
+it to **combustionanalysis**.
+
+    combustionanalysis "K 28,93% S 23,72% O 47.35%"
+
+The output will be:
+
+**KSO₄**
+
+    combustionanalysis "Al 15,77% O 56,12% S 28,11%" # => Al₂O12S₃
+
+Note that this may have a few bugs left, for larger compounds
+or any combustion analysis that is not very correct. But for
+simple compounds, such as the examples shown above, it should
+work very well.
+
+You can use this from ruby code via:
+
+    require 'chemistry_paradise/combustion_analysis.rb'
+    ChemistryParadise::CombustionAnalysis.new(ARGV)
+
+## Disclaimer
+
+Keep in mind that this is merely **a hobby project**, not a
+"fully fledged professional" suite of code.
+
+I use it primarily to help me in little things, such as **querying
+the electron configuration of an atom on the commandline**, or
+**calculating the molar mass of a compound**. I could do the latter
+manually, but computers are a lot faster and a lot less work
+than manual calculations - and more reliable, too. I tend to
+do errors when typing anything into a calculator.
+
+As this is not professional chemistry-software, please do not
+expect that this project could ever really help calculating
+the **Schroedinger equation** or anything similar to that.
+
+
+## Contact information
+
+If your creative mind has ideas and specific suggestions to make this
+gem more useful in general, feel free to drop me an email at any
+time, via:
+
+    shevegen@gmail.com
+
+(Do keep in mind that responding to emails may take some time, depending
+on the amount of work I may have at that moment, due to reallife. I will,
+however had, read feedback. Patches and code changes are welcome too
+of course, as long as they are in the spirit of the project at
+hand, e. g. fitting to the general theme.)
+
+Thank you.

data/bin/chemistry_paradise

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+#!/usr/bin/ruby -w
+# Encoding: UTF-8
+# frozen_string_literal: true
+# =========================================================================== #
+require 'chemistry_paradise/commandline/parse_commandline.rb'
+
+ChemistryParadise::ParseCommandline.new(ARGV)

data/chemistry_paradise.gemspec

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+# =========================================================================== #
+# Gemspec for Project Chemistry.
+# =========================================================================== #
+require 'chemistry_paradise'
+
+Gem::Specification.new { |s|
+
+  s.name    = 'chemistry_paradise'
+  s.version = ChemistryParadise::VERSION
+  s.date    = Time.now.strftime('%Y-%m-%d')
+
+  DESCRIPTION = <<-EOF
+
+  Chemistry-related tasks are gathered in this project.
+    
+  The classes in this project may allow you to translate
+  between celsius and fahrenheit (and vice versa), show the
+  mass of elements or compounds and several similar things
+  somewhat related to chemistry.
+
+  For more extensive documentation, see the link at the
+  bottom right side of this webpage, called "Documentation".
+
+  EOF
+
+  s.summary     = DESCRIPTION
+  s.description = DESCRIPTION
+
+  s.extra_rdoc_files = %w()
+  
+  s.authors   = ['Robert A. Heiler']
+  s.email     = 'shevegen@gmail.com'
+  s.files     = Dir['**/*']
+  s.license   = 'GPL-2.0'
+  s.homepage  = 'http://rubygems.org/gems/chemistry'
+
+  s.required_ruby_version     = '>= '+RUBY_VERSION
+  s.required_rubygems_version = '>= '+Gem::VERSION
+  s.rubygems_version          = '>= '+Gem::VERSION
+
+  s.add_dependency 'opn'
+  s.add_dependency 'cliner'
+  s.add_dependency 'colours'
+
+}

data/doc/BUGS.md

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+This file will keep some known bugs.
+
+(1) molmasse 'Al(NO3)'
+
+
+
+/Programs/Ruby/1.9.3p448/lib/ruby/site_ruby/1.9.1/chemistry/shared.rb:69:in `convert_parens': undefined method `[]' for nil:NilClass (NoMethodError)
+        from /Programs/Ruby/1.9.3p448/lib/ruby/site_ruby/1.9.1/chemistry/split_molecule_names.rb:19:in `set_input'
+        from /Programs/Ruby/1.9.3p448/lib/ruby/site_ruby/1.9.1/chemistry/split_molecule_names.rb:15:in `initialize'
+        from /Users/x/DATA/PROGRAMMING_LANGUAGES/RUBY/SRC/chemistry/lib/chemistry/calculate_atomic_mass.rb:70:in `new'
+        from /Users/x/DATA/PROGRAMMING_LANGUAGES/RUBY/SRC/chemistry/lib/chemistry/calculate_atomic_mass.rb:70:in `run'
+        from /Users/x/DATA/PROGRAMMING_LANGUAGES/RUBY/SRC/chemistry/lib/chemistry/calculate_atomic_mass.rb:25:in `initialize'
+        from /Users/x/DATA/PROGRAMMING_LANGUAGES/RUBY/SRC/chemistry/lib/chemistry/calculate_atomic_mass.rb:110:in `new'
+        from /Users/x/DATA/PROGRAMMING_LANGUAGES/RUBY/SRC/chemistry/lib/chemistry/calculate_atomic_mass.rb:110:in `<main>'
+
+^^^ BUG! It should not fail.

data/doc/README.gen

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+ADD_RUBY_BADGES
+
+## Introduction
+
+This project bundles together some commonly used methods and classes
+related to **chemistry**.
+
+## The individual classes in this project
+
+To the individual classes:
+
+- **CalculateAtomicMass** will calculate the mass.
+
+Argument to this class should be something such as <b>C16H12N2</b>.
+
+So:
+
+    ChemistryParadise::CalculateAtomicMass.new('C16H12N2')
+    ChemistryParadise::CalculateAtomicMass.new('CH3Cl')
+    ChemistryParadise::CalculateAtomicMass.new('CH₃Cl') # ← This variant also works since as of December 2019.
+    ChemistryParadise::CalculateAtomicMass.new('CO₂')   # ← As does this, too, since as of December 2019.
+
+If you need **english output**, look at the entry default language
+to use within the project, in this file.
+
+- **ChemistryParadise::Orbitals** will simply show how many
+electrons fit into an orbital.
+
+- The class **ChemistryParadise::ShowElectronConfiguration**
+will report the electron configuration for the given element.
+
+For example, if you pass 'Fe' as element (iron), then the
+class will report something like this:
+
+    Found element Fe. It has 26 electrons.
+    [Ar] 4s2 3d6
+
+Specific example in pure ruby:
+
+    require 'chemistry_paradise'
+    ChemistryParadise::ShowElectronConfiguration.new('Fe')
+
+Note that this may not work as well for heavy atoms, but for
+the more common ~smaller atoms, it should work fine.
+
+Do note that since as of March 2020 a few chemical substances
+can be quickly queried by their trivial name, including a 
+few german names.
+
+Example:
+
+    molmasse harnstoff
+
+This would be the very same as:
+
+    molmasse CH₄N₂O
+    molmasse CH4N2O
+
+## Default language to use within the project
+
+The project initially showed output mostly in the german language.
+
+However had - most people may prefer the english language, so a
+switch exists that allows you to toggle the behaviour of the
+ChemistryParadise project, in regards to the language at hand.
+
+If you wish to **use the english language**, you can use the following
+method call:
+
+    ChemistryParadise.do_use_english
+
+Also, the Base class allows one to switch between the english
+and the german language.
+
+Either way, past this point, if you invoke **class CalculateAtomicMass**,
+it will then report the result in english. Internally the
+module-method instance variable called <b>@language</b> will
+keep track of the language at hand.
+
+See also the test/ subdirectory to look at this in action.
+
+## German names of atoms/elements
+
+In the german language, we can find names such as <b>Quecksilber</b>
+for the element <b>Hg</b> (mercury, aka <b>hydrargyrum</b>).
+
+The file <b>german_names_of_elements_to_element_symbol.rb</b>
+handles this conversion, but you can also query the translated
+symbol-name from the commandliny, by using a pseudo-regex such
+as:
+
+    chemistry_paradise /Quecksilber/
+
+So in other words, the german name of the element at hand is
+to be put between the two **/** characters.
+
+The default pseudo-regex may change one day, in which case
+the change would be properly documented here as well.
+
+## class ChemistryParadise::ShowElectronNegativityOfThisElement
+
+<b>class ChemistryParadise::ShowElectronNegativityOfThisElement</b>
+can be used to show, on the commandline, the **electronegativity**
+of the given elements.
+
+So for example, if you'd want to know to know the electron negativity
+of Fluor and Iron, you'd pass in this:
+
+    ChemistryParadise::ShowElectronNegativityOfThisElement.new(['F','Fe'])
+
+From the commandline, if you aliased towards the .rb file, simply pass
+in F and Fe, without any ' quotes.
+
+If you want another accessor, also from the commandline, then do:
+
+    chemistry_paradise --electronegativity-of=F/Fe
+
+In that case, <b>/</b> acts as the separator between several elements.
+
+<b>Always input the element symbol, NOT the long name of the
+element.</b>
+
+See **wikipedia** for a complete list of elements.
+
+If you intent to use this part of the chemistry_paradise project
+to predict whether two elements form an ionic bond, as a rule of
+thumb, the difference should be at the very least <b>1.5</b> between
+the two elements; ideally <b>1.8</b>. Past that point it can
+be concluded, that two different elements with such a large
+discrepancy in their electron negativity values, would form 
+<b>ionic bonds</b> (if they would bind to one another in the
+first place, that is).
+
+## Showing the individual steps
+
+If you wish to display the molecular mass of some compound, on
+the commandline, and would also like to display the individual
+steps done, you can use the following commandline flag:
+
+    mmasse CaCO3 --show-steps
+
+Note that this will probably be extended in the future, so
+that this also works a bit like a **debug-flag**. The idea
+here is to be able to verify what is going on in a simple
+manner, rather than to merely rely on the output **assumed**
+to be correct.
+
+## class ChemistryParadise::CombustionAnalysis 
+
+**class ChemistryParadise::CombustionAnalysis** can be used
+to analyse the combustion of a compound.
+
+Say that you know these values:
+
+    K 28,93%
+    S 23,72%
+    O 47.35%
+
+K means Kalium aka Sodium (correction in November 2020: Sodium
+is, of course, Na aka Natrium; not sure why the german name
+matches, whereas the english one does not, but evidently I
+made the mistake in assuming that Kalium would be Sodium,
+which was **evidently** incorrect).
+
+Note that 28,93% refers to 28.93% of **100%**
+of the given substance is stored in Kalium.
+
+Next, we invoke the class from the commandline; I aliased
+it to **combustionanalysis**.
+
+    combustionanalysis "K 28,93% S 23,72% O 47.35%"
+
+The output will be:
+
+**KSO₄**
+
+    combustionanalysis "Al 15,77% O 56,12% S 28,11%" # => Al₂O12S₃
+
+Note that this may have a few bugs left, for larger compounds
+or any combustion analysis that is not very correct. But for
+simple compounds, such as the examples shown above, it should
+work very well.
+
+You can use this from ruby code via:
+
+    require 'chemistry_paradise/combustion_analysis.rb'
+    ChemistryParadise::CombustionAnalysis.new(ARGV)
+
+## Disclaimer
+
+Keep in mind that this is merely **a hobby project**, not a
+"fully fledged professional" suite of code.
+
+I use it primarily to help me in little things, such as **querying
+the electron configuration of an atom on the commandline**, or
+**calculating the molar mass of a compound**. I could do the latter
+manually, but computers are a lot faster and a lot less work
+than manual calculations - and more reliable, too. I tend to
+do errors when typing anything into a calculator.
+
+As this is not professional chemistry-software, please do not
+expect that this project could ever really help calculating
+the **Schroedinger equation** or anything similar to that.
+
+ADD_CONTACT_INFORMATION