lib/crystalcell/latticeaxes.rb in crystalcell-0.0.2 vs lib/crystalcell/latticeaxes.rb in crystalcell-0.0.3
- old
+ new
@@ -6,202 +6,208 @@
# related to cell parameter and crystal axes.
# Lattice information cannot be changed after initialized.
#
# 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
+ class InitializeError < Exception; end
+ class ArgumentError < Exception; end
+ class TypeError < Exception; end
- include Math
- include Mageo
+ 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
+ # 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
+ if vectors.class == CrystalCell::LatticeAxes
+ @axes = vectors
+ else
+ begin
+ vectors = self.class.triangulate(vectors)
+ rescue Vector3D::RangeError
+ raise InitializeError, "#{vectors.inspect}"
+ end
- super(vectors)
+ super(vectors)
+ end
end
- end
- ## Class methods
+ ## 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)
+ # Generate new instance from lattice constants.
+ def self.new_lc(lc)
+ vec = CrystalCell::LatticeAxes.lc_to_axes(lc)
+ CrystalCell::LatticeAxes.new(vec)
+ end
- 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
+ # 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)
- 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
+ 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
- # 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
+ 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
- # 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
+ # 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 lefthand system.
- def self.lefthand?(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 righthand system.
+ def self.righthand?(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
+ # 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
- ## Instance methods.
+ # 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
- # Get lattice constants in six values.
- def get_lattice_constants
- return CrystalCell::LatticeAxes.axes_to_lc(@axes)
- end
+ ## Instance methods.
- def righthand?
- self.class.righthand?(@axes)
- end
+ # Get lattice constants in six values.
+ def get_lattice_constants
+ return CrystalCell::LatticeAxes.axes_to_lc(@axes)
+ end
- def lefthand?
- self.class.lefthand?(@axes)
- end
+ def righthand?
+ self.class.righthand?(@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
+ def lefthand?
+ self.class.lefthand?(@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
+ # 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
- # 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
+ # 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
- 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)
+ # 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
- return true
- end
- def ==(other)
- 3.times do |i|
- 3.times do |j|
- return false if self[i][j] != other[i][j]
- 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
- return true
- end
- private
+ private
- def triangulate
- #self.class.triangulate(@axes)
- # rotate(2, 2, 1)
- # rotate(2, 0, 2)
- # rotate(1, 2, 1)
- end
+ def triangulate
+ #self.class.triangulate(@axes)
+ # rotate(2, 2, 1)
+ # rotate(2, 0, 2)
+ # rotate(1, 2, 1)
+ end
- #private
+ #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 =
+ ## 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
+ # axes[target_index]
+ #
+ # HERE
- # self.each do |vector|
- # vector
- # end
- #end
+ # self.each do |vector|
+ # vector
+ # end
+ #end
end