crystalcell 0.0.2 → 0.0.3

data/lib/crystalcell/element.rb

@@ -5,144 +5,144 @@
 # 原子記号は人間がつけたものだから。
 #
 class CrystalCell::Element
-  # 全データを生成しておく。
-  def initialize
-    #原子記号, 原子番号, 周期, 族, 質量数(平均), イオン半径
-    @symbol = Array.new #; @mass = Array.new @radius = Array.new
-    #i =   1; @symbol[i], @mass[i], @radius[i] = 'H', 1.008, nil
-    i =   0; @symbol[i] = nil
-    i =   1; @symbol[i] = 'H'
-    i =   2; @symbol[i] = 'He'
-    i =   3; @symbol[i] = 'Li'
-    i =   4; @symbol[i] = 'Be'
-    i =   5; @symbol[i] = 'B'
-    i =   6; @symbol[i] = 'C'
-    i =   7; @symbol[i] = 'N'
-    i =   8; @symbol[i] = 'O'
-    i =   9; @symbol[i] = 'F'
-    i =  10; @symbol[i] = 'Ne'
-    i =  11; @symbol[i] = 'Na'
-    i =  12; @symbol[i] = 'Mg'
-    i =  13; @symbol[i] = 'Al'
-    i =  14; @symbol[i] = 'Si'
-    i =  15; @symbol[i] = 'P'
-    i =  16; @symbol[i] = 'S'
-    i =  17; @symbol[i] = 'Cl'
-    i =  18; @symbol[i] = 'Ar'
-    i =  19; @symbol[i] = 'K'
-    i =  20; @symbol[i] = 'Ca'
-    i =  21; @symbol[i] = 'Sc'
-    i =  22; @symbol[i] = 'Ti'
-    i =  23; @symbol[i] = 'V'
-    i =  24; @symbol[i] = 'Cr'
-    i =  25; @symbol[i] = 'Mn'
-    i =  26; @symbol[i] = 'Fe'
-    i =  27; @symbol[i] = 'Co'
-    i =  28; @symbol[i] = 'Ni'
-    i =  29; @symbol[i] = 'Cu'
-    i =  30; @symbol[i] = 'Zn'
-    i =  31; @symbol[i] = 'Ga'
-    i =  32; @symbol[i] = 'Ge'
-    i =  33; @symbol[i] = 'As'
-    i =  34; @symbol[i] = 'Se'
-    i =  35; @symbol[i] = 'Br'
-    i =  36; @symbol[i] = 'Kr'
-    i =  37; @symbol[i] = 'Rb'
-    i =  38; @symbol[i] = 'Sr'
-    i =  39; @symbol[i] = 'Y'
-    i =  40; @symbol[i] = 'Zr'
-    i =  41; @symbol[i] = 'Nb'
-    i =  42; @symbol[i] = 'Mo'
-    i =  43; @symbol[i] = 'Tc'
-    i =  44; @symbol[i] = 'Ru'
-    i =  45; @symbol[i] = 'Rh'
-    i =  46; @symbol[i] = 'Pd'
-    i =  47; @symbol[i] = 'Ag'
-    i =  48; @symbol[i] = 'Cd'
-    i =  49; @symbol[i] = 'In'
-    i =  50; @symbol[i] = 'Sn'
-    i =  51; @symbol[i] = 'Sb'
-    i =  52; @symbol[i] = 'Te'
-    i =  53; @symbol[i] = 'I'
-    i =  54; @symbol[i] = 'Xe'
-    i =  55; @symbol[i] = 'Cs'
-    i =  56; @symbol[i] = 'Ba'
-    i =  57; @symbol[i] = 'La'
-    i =  58; @symbol[i] = 'Ce'
-    i =  59; @symbol[i] = 'Pr'
-    i =  60; @symbol[i] = 'Nd'
-    i =  61; @symbol[i] = 'Pm'
-    i =  62; @symbol[i] = 'Sm'
-    i =  63; @symbol[i] = 'Eu'
-    i =  64; @symbol[i] = 'Gd'
-    i =  65; @symbol[i] = 'Tb'
-    i =  66; @symbol[i] = 'Dy'
-    i =  67; @symbol[i] = 'Ho'
-    i =  68; @symbol[i] = 'Er'
-    i =  69; @symbol[i] = 'Tm'
-    i =  70; @symbol[i] = 'Yb'
-    i =  71; @symbol[i] = 'Lu'
-    i =  72; @symbol[i] = 'Hf'
-    i =  73; @symbol[i] = 'Ta'
-    i =  74; @symbol[i] = 'W'
-    i =  75; @symbol[i] = 'Re'
-    i =  76; @symbol[i] = 'Os'
-    i =  77; @symbol[i] = 'Ir'
-    i =  78; @symbol[i] = 'Pt'
-    i =  79; @symbol[i] = 'Au'
-    i =  80; @symbol[i] = 'Hg'
-    i =  81; @symbol[i] = 'Tl'
-    i =  82; @symbol[i] = 'Pb'
-    i =  83; @symbol[i] = 'Bi'
-    i =  84; @symbol[i] = 'Po'
-    i =  85; @symbol[i] = 'At'
-    i =  86; @symbol[i] = 'Rn'
-    i =  87; @symbol[i] = 'Fr'
-    i =  88; @symbol[i] = 'Ra'
-    i =  89; @symbol[i] = 'Ac'
-    i =  90; @symbol[i] = 'Th'
-    i =  91; @symbol[i] = 'Pa'
-    i =  92; @symbol[i] = 'U'
-    i =  93; @symbol[i] = 'Np'
-    i =  94; @symbol[i] = 'Pu'
-    i =  95; @symbol[i] = 'Am'
-    i =  96; @symbol[i] = 'Cm'
-    i =  97; @symbol[i] = 'Bk'
-    i =  98; @symbol[i] = 'Cf'
-    i =  99; @symbol[i] = 'Es'
-    i = 100; @symbol[i] = 'Fm'
-    i = 101; @symbol[i] = 'Md'
-    i = 102; @symbol[i] = 'No'
-    i = 103; @symbol[i] = 'Lr'
-  end
+    # 全データを生成しておく。
+    def initialize
+        #原子記号, 原子番号, 周期, 族, 質量数(平均), イオン半径
+        @symbol = Array.new #; @mass = Array.new @radius = Array.new
+        #i =     1; @symbol[i], @mass[i], @radius[i] = 'H', 1.008, nil
+        i =     0; @symbol[i] = nil
+        i =     1; @symbol[i] = 'H'
+        i =     2; @symbol[i] = 'He'
+        i =     3; @symbol[i] = 'Li'
+        i =     4; @symbol[i] = 'Be'
+        i =     5; @symbol[i] = 'B'
+        i =     6; @symbol[i] = 'C'
+        i =     7; @symbol[i] = 'N'
+        i =     8; @symbol[i] = 'O'
+        i =     9; @symbol[i] = 'F'
+        i =  10; @symbol[i] = 'Ne'
+        i =  11; @symbol[i] = 'Na'
+        i =  12; @symbol[i] = 'Mg'
+        i =  13; @symbol[i] = 'Al'
+        i =  14; @symbol[i] = 'Si'
+        i =  15; @symbol[i] = 'P'
+        i =  16; @symbol[i] = 'S'
+        i =  17; @symbol[i] = 'Cl'
+        i =  18; @symbol[i] = 'Ar'
+        i =  19; @symbol[i] = 'K'
+        i =  20; @symbol[i] = 'Ca'
+        i =  21; @symbol[i] = 'Sc'
+        i =  22; @symbol[i] = 'Ti'
+        i =  23; @symbol[i] = 'V'
+        i =  24; @symbol[i] = 'Cr'
+        i =  25; @symbol[i] = 'Mn'
+        i =  26; @symbol[i] = 'Fe'
+        i =  27; @symbol[i] = 'Co'
+        i =  28; @symbol[i] = 'Ni'
+        i =  29; @symbol[i] = 'Cu'
+        i =  30; @symbol[i] = 'Zn'
+        i =  31; @symbol[i] = 'Ga'
+        i =  32; @symbol[i] = 'Ge'
+        i =  33; @symbol[i] = 'As'
+        i =  34; @symbol[i] = 'Se'
+        i =  35; @symbol[i] = 'Br'
+        i =  36; @symbol[i] = 'Kr'
+        i =  37; @symbol[i] = 'Rb'
+        i =  38; @symbol[i] = 'Sr'
+        i =  39; @symbol[i] = 'Y'
+        i =  40; @symbol[i] = 'Zr'
+        i =  41; @symbol[i] = 'Nb'
+        i =  42; @symbol[i] = 'Mo'
+        i =  43; @symbol[i] = 'Tc'
+        i =  44; @symbol[i] = 'Ru'
+        i =  45; @symbol[i] = 'Rh'
+        i =  46; @symbol[i] = 'Pd'
+        i =  47; @symbol[i] = 'Ag'
+        i =  48; @symbol[i] = 'Cd'
+        i =  49; @symbol[i] = 'In'
+        i =  50; @symbol[i] = 'Sn'
+        i =  51; @symbol[i] = 'Sb'
+        i =  52; @symbol[i] = 'Te'
+        i =  53; @symbol[i] = 'I'
+        i =  54; @symbol[i] = 'Xe'
+        i =  55; @symbol[i] = 'Cs'
+        i =  56; @symbol[i] = 'Ba'
+        i =  57; @symbol[i] = 'La'
+        i =  58; @symbol[i] = 'Ce'
+        i =  59; @symbol[i] = 'Pr'
+        i =  60; @symbol[i] = 'Nd'
+        i =  61; @symbol[i] = 'Pm'
+        i =  62; @symbol[i] = 'Sm'
+        i =  63; @symbol[i] = 'Eu'
+        i =  64; @symbol[i] = 'Gd'
+        i =  65; @symbol[i] = 'Tb'
+        i =  66; @symbol[i] = 'Dy'
+        i =  67; @symbol[i] = 'Ho'
+        i =  68; @symbol[i] = 'Er'
+        i =  69; @symbol[i] = 'Tm'
+        i =  70; @symbol[i] = 'Yb'
+        i =  71; @symbol[i] = 'Lu'
+        i =  72; @symbol[i] = 'Hf'
+        i =  73; @symbol[i] = 'Ta'
+        i =  74; @symbol[i] = 'W'
+        i =  75; @symbol[i] = 'Re'
+        i =  76; @symbol[i] = 'Os'
+        i =  77; @symbol[i] = 'Ir'
+        i =  78; @symbol[i] = 'Pt'
+        i =  79; @symbol[i] = 'Au'
+        i =  80; @symbol[i] = 'Hg'
+        i =  81; @symbol[i] = 'Tl'
+        i =  82; @symbol[i] = 'Pb'
+        i =  83; @symbol[i] = 'Bi'
+        i =  84; @symbol[i] = 'Po'
+        i =  85; @symbol[i] = 'At'
+        i =  86; @symbol[i] = 'Rn'
+        i =  87; @symbol[i] = 'Fr'
+        i =  88; @symbol[i] = 'Ra'
+        i =  89; @symbol[i] = 'Ac'
+        i =  90; @symbol[i] = 'Th'
+        i =  91; @symbol[i] = 'Pa'
+        i =  92; @symbol[i] = 'U'
+        i =  93; @symbol[i] = 'Np'
+        i =  94; @symbol[i] = 'Pu'
+        i =  95; @symbol[i] = 'Am'
+        i =  96; @symbol[i] = 'Cm'
+        i =  97; @symbol[i] = 'Bk'
+        i =  98; @symbol[i] = 'Cf'
+        i =  99; @symbol[i] = 'Es'
+        i = 100; @symbol[i] = 'Fm'
+        i = 101; @symbol[i] = 'Md'
+        i = 102; @symbol[i] = 'No'
+        i = 103; @symbol[i] = 'Lr'
+    end
 
-  # 原子記号から原子番号を取得。e.g., H から 1
-  # 与えられたものが原子番号ならそのまま返す、ようにしたいがまだできてない。
-  # リストに存在しなければ raise する。
-  def getAtomicNumber( name )
-    symbol = @symbol.index( name )
-    raise "Symbol #{name} not found." if (symbol == nil || symbol == 0)
-    symbol
-  end
+    # 原子記号から原子番号を取得。e.g., H から 1
+    # 与えられたものが原子番号ならそのまま返す、ようにしたいがまだできてない。
+    # リストに存在しなければ raise する。
+    def getAtomicNumber( name )
+        symbol = @symbol.index( name )
+        raise "Symbol #{name} not found." if (symbol == nil || symbol == 0)
+        symbol
+    end
 
-  # 原子番号から原子記号を取得。e.g., 1 から H
-  # 与えられたものが原子記号ならそのまま返す、ようにしたいがまだできてない。
-  # リストに存在しなければ raise する。
-  def getSymbol( num )
-    raise "getSymbol(num) requires Fixnum, but #{num}" if (num.class != Fixnum)
-    raise "Atomic number is out of range." if (num <= 0 || @symbol.size <= num)
-    @symbol[num]
-  end
+    # 原子番号から原子記号を取得。e.g., 1 から H
+    # 与えられたものが原子記号ならそのまま返す、ようにしたいがまだできてない。
+    # リストに存在しなければ raise する。
+    def getSymbol( num )
+        raise "getSymbol(num) requires Fixnum, but #{num}" if (num.class != Fixnum)
+        raise "Atomic number is out of range." if (num <= 0 || @symbol.size <= num)
+        @symbol[num]
+    end
 
-  # 引数 id がリストに含まれているか？
-  # id は原子番号でも原子記号でも可にしたいが、とりあえず symbol だけ。
-  def include?( symbol )
-    return false if symbol == nil
-    @symbol.include?( symbol )
-  end
+    # 引数 id がリストに含まれているか？
+    # id は原子番号でも原子記号でも可にしたいが、とりあえず symbol だけ。
+    def include?( symbol )
+        return false if symbol == nil
+        @symbol.include?( symbol )
+    end
 
-  ##
-  #def getRadius
-  #end
+    ##
+    #def getRadius
+    #end
 
 end

data/lib/crystalcell/latticeaxes.rb

@@ -8,200 +8,206 @@ require "malge/simultaneousequations.rb"
 # 
 # When lattice axes of three vectors are given,
 # lattice axes are automatically converted as below.
-#   - c axes in internal axis is along to z axis in cartesian axis.
-#   - b axes in internal axis is on the b-c plane.
-#   - a axes in internal axis is set to be a right-hand system.
-#   E.g., 
-#     [ [0.5, 0.5, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5] ]
-#     will be converted to 
-#     [ [0.57735, 0.20412, 0.35355],
-#       [0.00000, 0.61237, 0.35355],
-#       [0.00000, 0.00000, 0.70710]]
+#       - c axes in internal axis is along to z axis in cartesian axis.
+#       - b axes in internal axis is on the b-c plane.
+#       - a axes in internal axis is set to be a right-hand system.
+#       E.g., 
+#           [ [0.5, 0.5, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5] ]
+#           will be converted to 
+#           [ [0.57735, 0.20412, 0.35355],
+#               [0.00000, 0.61237, 0.35355],
+#               [0.00000, 0.00000, 0.70710]]
 class CrystalCell::LatticeAxes < Mageo::Axes
 
-  class InitializeError < Exception; end
-  class ArgumentError < Exception; end
-  class TypeError < Exception; end
-
-  include Math
-  include Mageo
-
-  # Argument 'vectors' is three vectors with the order of a, b, c.
-  # If you want to make LatticeAxes instances from lattice constants,
-  # you should convert to axes with LatticeAxes.lc_to_axes
-  # 任意の向きのベクトルを渡しても、必ず triangulate する。
-  def initialize(vectors)
-    raise InitializeError, "#{vectors.inspect}" unless vectors.size == 3
-
-    if vectors.class == CrystalCell::LatticeAxes
-      @axes = vectors
-    else
-      begin
-        vectors = self.class.triangulate(vectors)
-      rescue Vector3D::RangeError
-        raise InitializeError, "#{vectors.inspect}"
-      end
-
-      super(vectors)
+    class InitializeError < Exception; end
+    class ArgumentError < Exception; end
+    class TypeError < Exception; end
+
+    include Math
+    include Mageo
+
+    # Argument 'vectors' is three vectors with the order of a, b, c.
+    # If you want to make LatticeAxes instances from lattice constants,
+    # you should convert to axes with LatticeAxes.lc_to_axes
+    # 任意の向きのベクトルを渡しても、必ず triangulate する。
+    def initialize(vectors)
+        raise InitializeError, "#{vectors.inspect}" unless vectors.size == 3
+
+        if vectors.class == CrystalCell::LatticeAxes
+            @axes = vectors
+        else
+            begin
+                vectors = self.class.triangulate(vectors)
+            rescue Vector3D::RangeError
+                raise InitializeError, "#{vectors.inspect}"
+            end
+
+            super(vectors)
+        end
     end
-  end
-
-
-  ## Class methods
-
-  # Convert six lattice constants to three axes.
-  # Set true to the argument of 'righthand' if a assumed lattice has righthand axis system.
-  def self.lc_to_axes(lc, righthand = true)
-    raise ArgumentError if (lc.size != 6)
-
-    a = lc[0]
-    b = lc[1]
-    c = lc[2]
-    alpha = (2.0*PI) * lc[3] / 360.0 # radian
-    beta  = (2.0*PI) * lc[4] / 360.0 # radian
-    gamma = (2.0*PI) * lc[5] / 360.0 # radian
-
-    v_c = Vector3D[0.0, 0.0, c]
-    v_b = Vector3D[0.0, b * Math::sin(alpha), b * Math::cos(alpha)]
-    v_a_z = a * Math::cos(beta)
-    v_a_y = (a * (Math::cos(gamma) - Math::cos(alpha) * Math::cos(beta)))/ Math::sin(alpha)
-    v_a_x = Math::sqrt(a**2 - v_a_y**2 - v_a_z**2)
-    v_a_x *= -1.0 if righthand == false
-    v_a = Vector3D[v_a_x, v_a_y, v_a_z]
-    return [v_a, v_b, v_c]
-  end
-
-  # Convert three axes to six lattice constants.
-  def self.axes_to_lc(axes)
-    axes.collect!{|i| Vector3D[*i] }
-    a = axes[0].r
-    b = axes[1].r
-    c = axes[2].r
-    alpha = axes[1].angle_degree(axes[2])
-    beta  = axes[2].angle_degree(axes[0])
-    gamma = axes[0].angle_degree(axes[1])
-    return [ a, b, c, alpha, beta, gamma ]
-  end
-
-  # Return true if the relation of vector order is righthand system.
-  def self.righthand?(axes)
-    axes.map! { |i| Vector3D[*i] }
-    return true if Vector3D.scalar_triple_product(*axes) > 0.0
-    return false
-  end
-
-  # Return true if the relation of vector order is lefthand system.
-  def self.lefthand?(axes)
-    axes.map! { |i| Vector3D[*i] }
-    return true if Vector3D.scalar_triple_product(*axes) < 0.0
-    return false
-  end
-
-  # Convert three axes to three axes with rules below:
-  #   c axis is along z axis in cartesian system.
-  #   b axis is on y-z plane in cartesian system.
-  # Return an array of three Vector3D instances.
-  # This class does not convert righthand to lefthand system.
-  # The name of this method 'triangulate' originates from the
-  # matrix indicating the vectors being triangular matrix.
-  #
-  # クラスメソッドは廃止の方向で。
-  # vectors の数をチェックするのは initialize でやるべきことだろうし、
-  # LatticeAxes クラスインスタンス以外で triangulate を使う場面が想像できない。
-  #
-  def self.triangulate(vectors)
-    vectors.map! { |i| Vector3D[*i] }
-    raise InitializeError if self.dependent?(vectors)
-    lc = self.axes_to_lc(vectors)
-    righthand = self.righthand?(vectors)
-    return self.lc_to_axes(lc, righthand)
-  end
-
-  ## Instance methods.
-
-  # Get lattice constants in six values.
-  def get_lattice_constants
-    return CrystalCell::LatticeAxes.axes_to_lc(@axes)
-  end
-
-  def righthand?
-    self.class.righthand?(@axes)
-  end
-
-  def lefthand?
-    self.class.lefthand?(@axes)
-  end
-
-  # This class is obsoleted. [2011-12-22]
-  ## Convert internal coordinates to cartesian coordinates.
-  ## Return a Vector3DInternal class instance, which is not a cartesian vector.
-  #def internal2cartesian(internal_coord)
-  # Vector3DInternal[ *internal_coord ].to_v3d(axes)
-  #end
-
-  # This class is obsoleted. [2011-12-22]
-  ## Convert cartesian coordinates to internal coordinates.
-  ## Return a Vector3D class instance, which is a cartesian vector.
-  #def cartesian2internal(cartesian_coord)
-  # #pp cartesian_coord
-  # Vector3D[ *cartesian_coord ].to_v3di(axes)
-  #end
-
-  # Compare <other> CrystalCell::LatticeAxes instance.
-  # <length_ratio> is tolerance of ratio in length of axes.
-  # <angle_tolerance> is tolerance of value in angle between axes.
-  def equal_in_delta?(other, length_ratio, angle_tolerance)
-    length_a = self .get_lattice_constants[0..2]
-    length_b = other.get_lattice_constants[0..2]
-    3.times do |i|
-      return false unless ((length_a[i] - length_b[i]).abs <= length_ratio)
+
+
+    ## Class methods
+
+    # Generate new instance from lattice constants.
+    def self.new_lc(lc)
+        vec = CrystalCell::LatticeAxes.lc_to_axes(lc)
+        CrystalCell::LatticeAxes.new(vec)
+    end
+
+    # Convert six lattice constants to three axes.
+    # Set true to the argument of 'righthand' if a assumed lattice has righthand axis system.
+    def self.lc_to_axes(lc, righthand = true)
+        raise ArgumentError if (lc.size != 6)
+
+        a = lc[0]
+        b = lc[1]
+        c = lc[2]
+        alpha = (2.0*PI) * lc[3] / 360.0 # radian
+        beta    = (2.0*PI) * lc[4] / 360.0 # radian
+        gamma = (2.0*PI) * lc[5] / 360.0 # radian
+
+        v_c = Vector3D[0.0, 0.0, c]
+        v_b = Vector3D[0.0, b * Math::sin(alpha), b * Math::cos(alpha)]
+        v_a_z = a * Math::cos(beta)
+        v_a_y = (a * (Math::cos(gamma) - Math::cos(alpha) * Math::cos(beta)))/ Math::sin(alpha)
+        v_a_x = Math::sqrt(a**2 - v_a_y**2 - v_a_z**2)
+        v_a_x *= -1.0 if righthand == false
+        v_a = Vector3D[v_a_x, v_a_y, v_a_z]
+        return [v_a, v_b, v_c]
+    end
+
+    # Convert three axes to six lattice constants.
+    def self.axes_to_lc(axes)
+        axes.collect!{|i| Vector3D[*i] }
+        a = axes[0].r
+        b = axes[1].r
+        c = axes[2].r
+        alpha = axes[1].angle_degree(axes[2])
+        beta    = axes[2].angle_degree(axes[0])
+        gamma = axes[0].angle_degree(axes[1])
+        return [ a, b, c, alpha, beta, gamma ]
     end
 
-    angle_a  = self .get_lattice_constants[3..5]
-    angle_b  = other.get_lattice_constants[3..5]
-    3.times do |i|
-      return false unless ((angle_a[i] - angle_b[i]).abs <=  angle_tolerance)
+    # Return true if the relation of vector order is righthand system.
+    def self.righthand?(axes)
+        axes.map! { |i| Vector3D[*i] }
+        return true if Vector3D.scalar_triple_product(*axes) > 0.0
+        return false
     end
-    return true
-  end
-
-  def ==(other)
-    3.times do |i|
-      3.times do |j|
-        return false if self[i][j] != other[i][j]
-      end
+
+    # Return true if the relation of vector order is lefthand system.
+    def self.lefthand?(axes)
+        axes.map! { |i| Vector3D[*i] }
+        return true if Vector3D.scalar_triple_product(*axes) < 0.0
+        return false
+    end
+
+    # Convert three axes to three axes with rules below:
+    #       c axis is along z axis in cartesian system.
+    #       b axis is on y-z plane in cartesian system.
+    # Return an array of three Vector3D instances.
+    # This class does not convert righthand to lefthand system.
+    # The name of this method 'triangulate' originates from the
+    # matrix indicating the vectors being triangular matrix.
+    #
+    # クラスメソッドは廃止の方向で。
+    # vectors の数をチェックするのは initialize でやるべきことだろうし、
+    # LatticeAxes クラスインスタンス以外で triangulate を使う場面が想像できない。
+    #
+    def self.triangulate(vectors)
+        vectors.map! { |i| Vector3D[*i] }
+        raise InitializeError if self.dependent?(vectors)
+        lc = self.axes_to_lc(vectors)
+        righthand = self.righthand?(vectors)
+        return self.lc_to_axes(lc, righthand)
+    end
+
+    ## Instance methods.
+
+    # Get lattice constants in six values.
+    def get_lattice_constants
+        return CrystalCell::LatticeAxes.axes_to_lc(@axes)
     end
-    return true
-  end
-
-  private
-
-  def triangulate
-    #self.class.triangulate(@axes)
-  # rotate(2, 2, 1)
-  # rotate(2, 0, 2)
-  # rotate(1, 2, 1)
-  end
-
-  #private
-
-  ## 保持する全ての軸を回転する。
-  ## 以下の index は Axes クラス保持している配列における index。
-  ## target_index      回転の際の角度を決めるベクトルの
-  ##  self が保持する内部座標軸の index。
-  ## center_axis_index 回転の中心軸のベクトルの index in x, y, z。
-  ## plane_axis_index) 回転の目的地となる平面を、中心軸と共に構成するベクトルの index
-  ##  in x, y, z。
-  #def rotate(target_index, center_axis_index, plane_axis_index)
-  # theta = 
-
-  # axes[target_index]
-  # 
-  # HERE
-
-  # self.each do |vector|
-  #   vector
-  # end
-  #end
+
+    def righthand?
+        self.class.righthand?(@axes)
+    end
+
+    def lefthand?
+        self.class.lefthand?(@axes)
+    end
+
+    # This class is obsoleted. [2011-12-22]
+    ## Convert internal coordinates to cartesian coordinates.
+    ## Return a Vector3DInternal class instance, which is not a cartesian vector.
+    #def internal2cartesian(internal_coord)
+    # Vector3DInternal[ *internal_coord ].to_v3d(axes)
+    #end
+
+    # This class is obsoleted. [2011-12-22]
+    ## Convert cartesian coordinates to internal coordinates.
+    ## Return a Vector3D class instance, which is a cartesian vector.
+    #def cartesian2internal(cartesian_coord)
+    # #pp cartesian_coord
+    # Vector3D[ *cartesian_coord ].to_v3di(axes)
+    #end
+
+    # Compare <other> CrystalCell::LatticeAxes instance.
+    # <length_ratio> is tolerance of ratio in length of axes.
+    # <angle_tolerance> is tolerance of value in angle between axes.
+    def equal_in_delta?(other, length_ratio, angle_tolerance)
+        length_a = self .get_lattice_constants[0..2]
+        length_b = other.get_lattice_constants[0..2]
+        3.times do |i|
+            return false unless ((length_a[i] - length_b[i]).abs <= length_ratio)
+        end
+
+        angle_a  = self .get_lattice_constants[3..5]
+        angle_b  = other.get_lattice_constants[3..5]
+        3.times do |i|
+            return false unless ((angle_a[i] - angle_b[i]).abs <=    angle_tolerance)
+        end
+        return true
+    end
+
+    def ==(other)
+        3.times do |i|
+            3.times do |j|
+                return false if self[i][j] != other[i][j]
+            end
+        end
+        return true
+    end
+
+    private
+
+    def triangulate
+        #self.class.triangulate(@axes)
+    # rotate(2, 2, 1)
+    # rotate(2, 0, 2)
+    # rotate(1, 2, 1)
+    end
+
+    #private
+
+    ## 保持する全ての軸を回転する。
+    ## 以下の index は Axes クラス保持している配列における index。
+    ## target_index          回転の際の角度を決めるベクトルの
+    ##  self が保持する内部座標軸の index。
+    ## center_axis_index 回転の中心軸のベクトルの index in x, y, z。
+    ## plane_axis_index) 回転の目的地となる平面を、中心軸と共に構成するベクトルの index
+    ##  in x, y, z。
+    #def rotate(target_index, center_axis_index, plane_axis_index)
+    # theta = 
+
+    # axes[target_index]
+    # 
+    # HERE
+
+    # self.each do |vector|
+    #       vector
+    # end
+    #end
 
 end