seimi 0.1.0

checksums.yaml

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data/CHANGELOG.md

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+# Changelog
+
+## 0.1.0
+
+- Initial release.

data/Gemfile

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+# frozen_string_literal: true
+
+source "https://rubygems.org"
+
+gemspec

data/LICENSE.txt

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+MIT License
+
+Copyright (c) 2026 Seimi authors
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

data/README.md

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+# seimi
+
+[![CI](https://github.com/ydah/seimi/actions/workflows/ci.yml/badge.svg)](https://github.com/ydah/seimi/actions/workflows/ci.yml)
+[![Gem Version](https://img.shields.io/gem/v/seimi.svg)](https://rubygems.org/gems/seimi)
+[![Ruby](https://img.shields.io/badge/ruby-%3E%3D%203.0-red.svg)](https://www.ruby-lang.org/)
+[![License](https://img.shields.io/badge/license-MIT-blue.svg)](LICENSE.txt)
+
+## 序
+
+此gemは、化学式を解剖致し、分子の量を秤り、反応式の割合の数を自ら釣合はする計算絡繰に候。名は蘭学者宇田川榕菴先生の『舎密開宗』に肖り申候。
+
+算用は今様のRubyにて執行ひ、貴殿の目に触るる詞は江戸後期の書付に寄せ候。式の読取り、元素の数上げ、割合の数の算出は標準の道具のみにて為し、実行の折に余分のgemを求めざる仕立に候。
+
+## 誂方
+
+左の命にて入れ給ふ可く候。
+
+```bash
+gem install seimi
+```
+
+手許の写しより試し候折は、左の命を用ひ給ふ可く候。
+
+```bash
+bundle exec rake test
+gem build seimi.gemspec
+gem install ./seimi-0.1.0.gem
+```
+
+## 用方
+
+書物の内にて用ひ候折は、先づ読込み給ふ可く候。
+
+```ruby
+require "seimi"
+
+Seimi.molar_mass("H2O")
+#=> 18.015
+
+formula = Seimi::Formula.parse("Ca(OH)2")
+formula.composition
+#=> {"Ca"=>1, "O"=>2, "H"=>2}
+formula.molar_mass
+#=> 74.092
+
+equation = Seimi::Equation.balance("Fe + O2 -> Fe2O3")
+equation.coefficients
+#=> [4, 3, 2]
+equation.to_s
+#=> "4Fe + 3O2 -> 2Fe2O3"
+
+ion = Seimi::Formula.parse("SO4^2-")
+ion.charge
+#=> -2
+
+hydrate = Seimi::Formula.parse("CuSO4·5H2O")
+hydrate.composition
+#=> {"Cu"=>1, "S"=>1, "O"=>9, "H"=>10}
+
+isotope = Seimi::Formula.parse("[13C]H4")
+isotope.molar_mass
+#=> 17.0353548351
+```
+
+命令の口より用ひ候折は、左の如く書付け給ふ可く候。
+
+```bash
+seimi kaibou "Ca(OH)2"
+seimi tsuriai "Fe + O2 -> Fe2O3"
+seimi tsuriai "Ag+ + Cl- -> AgCl"
+seimi tsuriai "Ag++Cl-->AgCl"
+```
+
+解剖の返書には、元素の内訳、分子の量、算木の図を掲げ候。
+
+```text
+〔Ca(OH)2 解剖の覚〕
+一、かるしうむ(Ca) 四十・〇七八 匁掛ける一つ
+一、酸素(O) 三十一・九九八 匁掛ける二つ
+一、水素(H) 二・〇一六 匁掛ける二つ
+〆て 分子の量 凡そ七十四・〇九二 に候
+右の如く相違なく候 也
+```
+
+釣合の返書には、元素釣合の盤と釣合ひたる式を掲げ候。
+
+```text
+四Fe 三O2 を合せ、二Fe2O3 と成り申し候(洋数字にて 4Fe + 3O2 -> 2Fe2O3) 也
+```
+
+いおん式は `NH4+`、`Fe3+`、`SO4^2-`、`SO4²⁻` の形を受け候。反応式にていおんを用ひ候折は、`Ag+ + Cl-` の如く空白を置き候ても、`Ag++Cl-` の如く電荷の符と区切の符を続け候ても読取り候。
+
+水和物は `CuSO4·5H2O` 又は `CuSO4.5H2O` の形を受け、点の後の数を水和の倍数として数へ候。同位体は `[13C]H4` 又は `^13CH4` の形を受け、分子の量には同梱の同位体質量表を用ひ、反応式の釣合にては同位体を別の印として扱ひ候。重水素 `D` と三重水素 `T` も水素同位体として読み候。
+
+## 咎の品々
+
+式の字に紛れ有る折は `Seimi::ParseError` を返し申候。元素表に無き記号は `Seimi::UnknownElementError` を返し申候。釣合の術無き反応式は `Seimi::UnbalancedError` を返し申候。
+
+命令の絡繰は咎を捕へ、左の形にて知らせ申候。
+
+```text
+咎: 見知らぬ元素に候: 「Xx」。当絡繰の知る元素は百十八種に候
+```
+
+## 名の由来
+
+舎密は江戸後期に化学を指したる言葉に候。宇田川榕菴先生の『舎密開宗』は、西洋の化学を日本の学びへ移し入れたる書に候。酸素、水素、窒素、炭素等の訳語も、此学びの流れにて広まり候。此gemは其名を借り、今の計算を古き詞に包み候。
+
+## 添状
+
+此品はMITの札にて分け候。直し、試し、添書は何れも歓迎仕り候。然れども公開の前には、`bundle exec rake test` と `gem build seimi.gemspec` を通し給ふ可く候。

data/Rakefile

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+# frozen_string_literal: true
+
+require "rake/testtask"
+
+Rake::TestTask.new(:test) do |task|
+  task.libs << "test"
+  task.pattern = "test/test_*.rb"
+end
+
+task default: :test

data/exe/seimi

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+#!/usr/bin/env ruby
+# frozen_string_literal: true
+
+$stdout.set_encoding(Encoding::UTF_8)
+$stderr.set_encoding(Encoding::UTF_8)
+
+require "seimi/cli"
+
+exit Seimi::CLI.run(ARGV)

data/lib/seimi/cli.rb

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+# frozen_string_literal: true
+
+require_relative "../seimi"
+
+module Seimi
+  module CLI
+    module_function
+
+    def run(argv)
+      command, *args = argv
+
+      case command
+      when nil, "tasuke"
+        puts usage
+        0
+      when "--version"
+        puts "seimi #{VERSION}"
+        0
+      when "kaibou"
+        return usage_error if args.empty?
+
+        formula = Formula.parse(args.join)
+        puts formula.to_kobun
+        0
+      when "tsuriai"
+        return usage_error if args.empty?
+
+        equation = Equation.balance(args.join(" "))
+        puts "〔反応式 釣合の覚〕"
+        puts matrix_text(equation)
+        puts equation.to_kobun
+        0
+      else
+        usage_error
+      end
+    rescue Seimi::Error => error
+      warn "咎: #{error.message}"
+      1
+    end
+
+    def usage_error
+      puts usage
+      2
+    end
+
+    def usage
+      <<~TEXT
+        用法: seimi kaibou <化学式> にて式を解剖し分子の量を量り申し候
+        用法: seimi tsuriai "<反応式>" にて割合の数を釣り合わせ申し候。反応式は引用符にて括り給うべく候
+        用法: seimi tasuke にて此の助けを開き給え
+      TEXT
+    end
+
+    def matrix_text(equation)
+      lines = ["元素釣合の盤に候"]
+      equation.elements.each_with_index do |element, index|
+        row = equation.matrix[index].map { |value| Kanji.rational(value) }.join(" ")
+        lines << "#{element}: #{row}"
+      end
+      lines.join("\n")
+    end
+  end
+end

data/lib/seimi/elements.rb

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+# frozen_string_literal: true
+
+module Seimi
+  ELEMENTS = {
+    "H" => [1.008, "水素"],
+    "He" => [4.0026, "ヘリウム"],
+    "Li" => [6.94, "リチウム"],
+    "Be" => [9.0122, "ベリリウム"],
+    "B" => [10.81, "硼素"],
+    "C" => [12.011, "炭素"],
+    "N" => [14.007, "窒素"],
+    "O" => [15.999, "酸素"],
+    "F" => [18.998, "弗素"],
+    "Ne" => [20.180, "ネオン"],
+    "Na" => [22.990, "ナトリウム"],
+    "Mg" => [24.305, "マグネシウム"],
+    "Al" => [26.982, "アルミニウム"],
+    "Si" => [28.085, "珪素"],
+    "P" => [30.974, "燐"],
+    "S" => [32.06, "硫黄"],
+    "Cl" => [35.45, "塩素"],
+    "Ar" => [39.948, "アルゴン"],
+    "K" => [39.098, "カリウム"],
+    "Ca" => [40.078, "カルシウム"],
+    "Sc" => [44.956, "スカンジウム"],
+    "Ti" => [47.867, "チタン"],
+    "V" => [50.942, "バナジウム"],
+    "Cr" => [51.996, "クロム"],
+    "Mn" => [54.938, "マンガン"],
+    "Fe" => [55.845, "鉄"],
+    "Co" => [58.933, "コバルト"],
+    "Ni" => [58.693, "ニッケル"],
+    "Cu" => [63.546, "銅"],
+    "Zn" => [65.38, "亜鉛"],
+    "Ga" => [69.723, "ガリウム"],
+    "Ge" => [72.630, "ゲルマニウム"],
+    "As" => [74.922, "砒素"],
+    "Se" => [78.971, "セレン"],
+    "Br" => [79.904, "臭素"],
+    "Kr" => [83.798, "クリプトン"],
+    "Rb" => [85.468, "ルビジウム"],
+    "Sr" => [87.62, "ストロンチウム"],
+    "Y" => [88.906, "イットリウム"],
+    "Zr" => [91.224, "ジルコニウム"],
+    "Nb" => [92.906, "ニオブ"],
+    "Mo" => [95.95, "モリブデン"],
+    "Tc" => [98.0, "テクネチウム"],
+    "Ru" => [101.07, "ルテニウム"],
+    "Rh" => [102.91, "ロジウム"],
+    "Pd" => [106.42, "パラジウム"],
+    "Ag" => [107.87, "銀"],
+    "Cd" => [112.41, "カドミウム"],
+    "In" => [114.82, "インジウム"],
+    "Sn" => [118.71, "錫"],
+    "Sb" => [121.76, "アンチモン"],
+    "Te" => [127.60, "テルル"],
+    "I" => [126.90, "沃素"],
+    "Xe" => [131.29, "キセノン"],
+    "Cs" => [132.91, "セシウム"],
+    "Ba" => [137.33, "バリウム"],
+    "La" => [138.91, "ランタン"],
+    "Ce" => [140.12, "セリウム"],
+    "Pr" => [140.91, "プラセオジム"],
+    "Nd" => [144.24, "ネオジム"],
+    "Pm" => [145.0, "プロメチウム"],
+    "Sm" => [150.36, "サマリウム"],
+    "Eu" => [151.96, "ユウロピウム"],
+    "Gd" => [157.25, "ガドリニウム"],
+    "Tb" => [158.93, "テルビウム"],
+    "Dy" => [162.50, "ジスプロシウム"],
+    "Ho" => [164.93, "ホルミウム"],
+    "Er" => [167.26, "エルビウム"],
+    "Tm" => [168.93, "ツリウム"],
+    "Yb" => [173.05, "イッテルビウム"],
+    "Lu" => [174.97, "ルテチウム"],
+    "Hf" => [178.49, "ハフニウム"],
+    "Ta" => [180.95, "タンタル"],
+    "W" => [183.84, "タングステン"],
+    "Re" => [186.21, "レニウム"],
+    "Os" => [190.23, "オスミウム"],
+    "Ir" => [192.22, "イリジウム"],
+    "Pt" => [195.08, "白金"],
+    "Au" => [196.97, "金"],
+    "Hg" => [200.59, "水銀"],
+    "Tl" => [204.38, "タリウム"],
+    "Pb" => [207.2, "鉛"],
+    "Bi" => [208.98, "蒼鉛"],
+    "Po" => [209.0, "ポロニウム"],
+    "At" => [210.0, "アスタチン"],
+    "Rn" => [222.0, "ラドン"],
+    "Fr" => [223.0, "フランシウム"],
+    "Ra" => [226.0, "ラジウム"],
+    "Ac" => [227.0, "アクチニウム"],
+    "Th" => [232.04, "トリウム"],
+    "Pa" => [231.04, "プロトアクチニウム"],
+    "U" => [238.03, "ウラン"],
+    "Np" => [237.0, "ネプツニウム"],
+    "Pu" => [244.0, "プルトニウム"],
+    "Am" => [243.0, "アメリシウム"],
+    "Cm" => [247.0, "キュリウム"],
+    "Bk" => [247.0, "バークリウム"],
+    "Cf" => [251.0, "カリホルニウム"],
+    "Es" => [252.0, "アインスタイニウム"],
+    "Fm" => [257.0, "フェルミウム"],
+    "Md" => [258.0, "メンデレビウム"],
+    "No" => [259.0, "ノーベリウム"],
+    "Lr" => [266.0, "ローレンシウム"],
+    "Rf" => [267.0, "ラザホージウム"],
+    "Db" => [268.0, "ドブニウム"],
+    "Sg" => [269.0, "シーボーギウム"],
+    "Bh" => [270.0, "ボーリウム"],
+    "Hs" => [277.0, "ハッシウム"],
+    "Mt" => [278.0, "マイトネリウム"],
+    "Ds" => [281.0, "ダームスタチウム"],
+    "Rg" => [282.0, "レントゲニウム"],
+    "Cn" => [285.0, "コペルニシウム"],
+    "Nh" => [286.0, "ニホニウム"],
+    "Fl" => [289.0, "フレロビウム"],
+    "Mc" => [290.0, "モスコビウム"],
+    "Lv" => [293.0, "リバモリウム"],
+    "Ts" => [294.0, "テネシン"],
+    "Og" => [294.0, "オガネソン"]
+  }.transform_values(&:freeze).freeze
+end

data/lib/seimi/equation.rb

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+# frozen_string_literal: true
+
+require_relative "errors"
+require_relative "formula"
+
+module Seimi
+  class Equation
+    CHARGE_BALANCE_SYMBOL = "電荷"
+
+    Result = Struct.new(:coefficients, :species, :lhs_size, :matrix, :elements, keyword_init: true) do
+      def to_s
+        "#{format_side(0...lhs_size)} -> #{format_side(lhs_size...species.length)}"
+      end
+
+      def to_kobun
+        require_relative "kanji"
+
+        left = kobun_terms(0...lhs_size).join(" ")
+        right = kobun_terms(lhs_size...species.length).join(" ")
+        "#{left} を合せ、#{right} と成り申し候(洋数字にて #{self}) 也"
+      end
+
+      private
+
+      def format_side(range)
+        range.map { |index| format_term(coefficients[index], species[index]) }.join(" + ")
+      end
+
+      def format_term(coefficient, formula)
+        coefficient == 1 ? formula : "#{coefficient}#{formula}"
+      end
+
+      def kobun_terms(range)
+        range.map do |index|
+          coefficient = coefficients[index]
+          coefficient == 1 ? species[index] : "#{Kanji.from_i(coefficient)}#{species[index]}"
+        end
+      end
+    end
+
+    class << self
+      def balance(source)
+        lhs, rhs = split_equation(source)
+        lhs_species = parse_species(lhs)
+        rhs_species = parse_species(rhs)
+        species = lhs_species + rhs_species
+        lhs_size = lhs_species.length
+        formulas = species.map { |item| Formula.parse(item) }
+        elements, matrix = build_matrix(formulas, lhs_size)
+        coefficients = nullspace_coefficients(matrix)
+
+        Result.new(
+          coefficients: coefficients,
+          species: species,
+          lhs_size: lhs_size,
+          matrix: matrix.map(&:dup),
+          elements: elements
+        )
+      end
+
+      private
+
+      def split_equation(source)
+        parts = String(source).split(/->|→|=/, -1)
+        raise ParseError, MSG_EQUATION_DELIMITER unless parts.length == 2
+
+        lhs = parts[0].strip
+        rhs = parts[1].strip
+        raise ParseError, MSG_EQUATION_DELIMITER if lhs.empty? || rhs.empty?
+
+        [lhs, rhs]
+      end
+
+      def parse_species(side)
+        separator = /\s+\+\s+/
+        raw_items = if side.match?(separator)
+                      side.split(separator)
+                    else
+                      side.split(/(?<=[A-Za-z0-9)\]⁺⁻+\-])\+(?=\d*[A-Z(\[\^])/)
+                    end
+
+        items = raw_items.map do |item|
+          item.strip.sub(/\A\d+\s*/, "")
+        end
+        raise ParseError, MSG_EQUATION_DELIMITER if items.any?(&:empty?)
+
+        items
+      end
+
+      def build_matrix(formulas, lhs_size)
+        elements = []
+        formulas.each do |formula|
+          formula.balance_composition.each_key do |symbol|
+            elements << symbol unless elements.include?(symbol)
+          end
+        end
+        elements << CHARGE_BALANCE_SYMBOL if formulas.any?(&:charged?)
+
+        matrix = elements.map do |symbol|
+          formulas.each_with_index.map do |formula, index|
+            sign = index < lhs_size ? 1 : -1
+            count = symbol == CHARGE_BALANCE_SYMBOL ? formula.charge : formula.balance_composition.fetch(symbol, 0)
+            Rational(sign * count, 1)
+          end
+        end
+
+        [elements, matrix]
+      end
+
+      def nullspace_coefficients(matrix)
+        rref_matrix, pivot_columns = rref(matrix)
+        column_count = matrix.first&.length || 0
+        free_columns = (0...column_count).to_a - pivot_columns
+        raise UnbalancedError, MSG_UNBALANCED_NO_SOLUTION if free_columns.empty?
+
+        vector = Array.new(column_count, Rational(0))
+        free_columns.each { |column| vector[column] = Rational(1) }
+
+        pivot_columns.each_with_index.reverse_each do |pivot_column, row|
+          sum = free_columns.sum(Rational(0)) do |free_column|
+            rref_matrix[row][free_column] * vector[free_column]
+          end
+          vector[pivot_column] = -sum
+        end
+
+        integers = rational_vector_to_integers(vector)
+        first = integers.find { |value| !value.zero? }
+        integers.map! { |value| -value } if first&.negative?
+        raise UnbalancedError, MSG_UNBALANCED_NON_POSITIVE if integers.any? { |value| value <= 0 }
+
+        divisor = integers.map(&:abs).reduce(0) { |gcd, value| gcd.gcd(value) }
+        integers.map { |value| value / divisor }
+      end
+
+      def rref(matrix)
+        work = matrix.map(&:dup)
+        row_count = work.length
+        column_count = work.first&.length || 0
+        pivot_columns = []
+        row = 0
+
+        (0...column_count).each do |column|
+          pivot_row = (row...row_count).find { |candidate| !work[candidate][column].zero? }
+          next unless pivot_row
+
+          work[row], work[pivot_row] = work[pivot_row], work[row] unless row == pivot_row
+          pivot = work[row][column]
+          (0...column_count).each { |index| work[row][index] /= pivot }
+
+          (0...row_count).each do |other_row|
+            next if other_row == row
+
+            factor = work[other_row][column]
+            next if factor.zero?
+
+            (0...column_count).each do |index|
+              work[other_row][index] -= factor * work[row][index]
+            end
+          end
+
+          pivot_columns << column
+          row += 1
+          break if row == row_count
+        end
+
+        [work, pivot_columns]
+      end
+
+      def rational_vector_to_integers(vector)
+        lcm = vector.map(&:denominator).reduce(1) { |multiple, denominator| multiple.lcm(denominator) }
+        vector.map { |value| (value * lcm).to_i }
+      end
+    end
+  end
+end

data/lib/seimi/errors.rb

@@ -0,0 +1,15 @@
+# frozen_string_literal: true
+
+module Seimi
+  MSG_UNKNOWN_ELEMENT = "見知らぬ元素に候: 「%s」。当絡繰の知る元素は百十八種に候"
+  MSG_PARSE_INVALID_CHAR = "化学式に置き難き字に候: 「%s」"
+  MSG_UNCLOSED_PAREN = "括弧、閉じざるままに候。今一度式を改め給え"
+  MSG_EQUATION_DELIMITER = "反応式は「->」にて左右に分かち給うべく候"
+  MSG_UNBALANCED_NO_SOLUTION = "この式、釣り合いの術なく候。元素の出入りを確かめ給え"
+  MSG_UNBALANCED_NON_POSITIVE = "割合の数、乱れたり。式に紛れあるやに候"
+
+  class Error < StandardError; end
+  class ParseError < Error; end
+  class UnknownElementError < Error; end
+  class UnbalancedError < Error; end
+end