crystalcell 0.0.3 → 0.0.4

data/lib/crystalcell/povray/element.rb

@@ -0,0 +1,284 @@
+# VESTA で使われている描画色と ionic radii をまとめたもの。
+# 半径もあるが、これは原子半径やイオン半径そのものではない。
+# 描画を主眼にして補正をかけている。
+# VESTA は未知のものは 76 76 76 0.8 とするようだ。
+
+class CrystalCell::Povray::Element < CrystalCell::Element
+#class CrystalCell::Povray::Element
+  #radii
+  IONIC_RADII = [
+    nil,
+    0.2  , 1.22 ,
+    0.59 , 0.27 , 0.11 , 0.15 , 1.46 , 1.4  , 1.33 , 1.6  ,
+    1.02 , 0.72 , 0.39 , 0.26 , 0.17 , 1.84 , 1.81 , 1.92 ,
+    1.51 , 1.12 , 0.745, 0.605, 0.58 , 0.615, 0.83 , 0.78 , 0.745, 0.69 ,
+      0.73 , 0.74 , 0.62 , 0.53 , 0.335, 1.98 , 1.96 , 1.98 ,
+    1.61 , 1.26 , 1.019, 0.72 , 0.64 , 0.59 , 0.56 , 0.62 , 0.665, 0.86 ,
+      1.15 , 0.95 , 0.8  , 0.69 , 0.76 , 2.21 , 2.2  , 0.48 ,
+    1.74 , 1.42 , 1.16 , 0.97 , 1.126, 1.109, 1.093, 1.27 , 1.066, 1.053, 1.04 ,
+      1.027, 1.015, 1.004, 0.994, 0.985, 0.977, 0.71 , 0.64 , 0.6  , 0.53 , 0.63 ,
+      0.625, 0.625, 1.37 , 1.02 , 0.885, 1.19 , 1.03 , 0.94 , 0.62 , 0.8  ,
+    1.8  , 1.48 , 1.12 , 1.05 , 0.78 , 0.73 , 0.75 , 0.86 , 0.975, 0.8  , 0.8  ,
+      0.8  , 0.8  , 0.8  , 0.8  , 0.8  , 0.8  ,
+  ]
+
+  COLOR = [ nil,
+    [ 255, 204, 204], [ 252, 232, 206], 
+    [ 134, 224, 116], [  94, 215, 123], [  31, 162,  15], [ 128,  73,  41], 
+      [ 176, 185, 230], [ 254,   3,   0], [ 176, 185, 230], [ 254,  55, 181], 
+    [ 249, 220,  60], [ 251, 123,  21], [ 129, 178, 214], [  27,  59, 250], 
+      [ 192, 156, 194], [ 255, 250,   0], [  49, 252,   2], [ 207, 254, 196], 
+    [ 161,  33, 246], [  90, 150, 189], [ 181,  99, 171], [ 120, 202, 255], 
+      [ 229,  25,   0], [   0,   0, 158], [ 168,   8, 158], [ 181, 113,   0], 
+      [   0,   0, 175], [ 183, 187, 189], [  34,  71, 220], [ 143, 143, 129], 
+      [ 158, 227, 115], [ 126, 110, 166], [ 116, 208,  87], [ 154, 239,  15], 
+      [ 126,  49,   2], [ 250, 193, 243], 
+    [ 255,   0, 153], [   0, 255,  38], [ 102, 152, 142], [   0, 255,   0], 
+      [  76, 178, 118], [ 179, 134, 175], [ 205, 175, 202], [ 207, 183, 173], 
+      [ 205, 209, 171], [ 193, 195, 184], [ 183, 187, 189], [ 242,  30, 220], 
+      [ 215, 128, 187], [ 154, 142, 185], [ 215, 131,  79], [ 173, 162,  81], 
+      [ 142,  31, 138], [ 154, 161, 248], 
+    [  14, 254, 185], [  30, 239,  44], [  90, 196,  73], [ 209, 252,   6], 
+      [ 252, 225,   5], [ 251, 141,   6], [   0,   0, 244], [ 252,   6, 125], 
+      [ 250,   7, 213], [ 192,   3, 255], [ 113,   4, 254], [  49,   6, 252], 
+      [   7,  65, 251], [  73, 114,  58], [   0,   0, 224], [  39, 252, 244], 
+      [  38, 253, 181], [ 180, 179,  89], [ 183, 154,  86], [ 141, 138, 127], 
+      [ 179, 176, 142], [ 200, 177, 120], [ 201, 206, 114], [ 203, 197, 191], 
+      [ 254, 178,  56], [ 211, 183, 203], [ 149, 137, 108], [  82,  83,  91], 
+      [ 210,  47, 247], [   0,   0, 255], [   0,   0, 255], [ 255, 255,   0], 
+    [   0,   0,   0], [ 109, 169,  88], [ 100, 158, 114], [  37, 253, 120], 
+      [  41, 250,  53], [ 121, 161, 170], [  76,  76,  76], [  76,  76,  76], 
+      [  76,  76,  76], [  76,  76,  76], [  76,  76,  76], [  76,  76,  76], 
+      [  76,  76,  76], [  76,  76,  76], [  76,  76,  76], [  76,  76,  76], 
+      [  76,  76,  76], 
+  ]
+
+  def self.draw_radius(id)
+    id = self.symbol_to_num(id) if id.class == String
+    IONIC_RADII[id]
+  end
+
+  def self.color(id)
+    id = self.symbol_to_num(id) if id.class == String
+    COLOR[id].map {|i| i.to_f / 255.0}
+  end
+
+end
+
+    #'H'  =>  0.2  ,
+    #'He' =>  1.22 ,
+    #'Li' =>  0.59 ,
+    #'Be' =>  0.27 ,
+    #'B'  =>  0.11 ,
+    #'C'  =>  0.15 ,
+    #'N'  =>  1.46 ,
+    #'O'  =>  1.4  ,
+    #'F'  =>  1.33 ,
+    #'Ne' =>  1.6  ,
+    #'Na' =>  1.02 ,
+    #'Mg' =>  0.72 ,
+    #'Al' =>  0.39 ,
+    #'Si' =>  0.26 ,
+    #'P'  =>  0.17 ,
+    #'S'  =>  1.84 ,
+    #'Cl' =>  1.81 ,
+    #'Ar' =>  1.92 ,
+    #'K'  =>  1.51 ,
+    #'Ca' =>  1.12 ,
+    #'Sc' =>  0.745,
+    #'Ti' =>  0.605,
+    #'V'  =>  0.58 ,
+    #'Cr' =>  0.615,
+    #'Mn' =>  0.83 ,
+    #'Fe' =>  0.78 ,
+    #'Co' =>  0.745,
+    #'Ni' =>  0.69 ,
+    #'Cu' =>  0.73 ,
+    #'Zn' =>  0.74 ,
+    #'Ga' =>  0.62 ,
+    #'Ge' =>  0.53 ,
+    #'As' =>  0.335,
+    #'Se' =>  1.98 ,
+    #'Br' =>  1.96 ,
+    #'Kr' =>  1.98 ,
+    #'Rb' =>  1.61 ,
+    #'Sr' =>  1.26 ,
+    #'Y'  =>  1.019,
+    #'Zr' =>  0.72 ,
+    #'Nb' =>  0.64 ,
+    #'Mo' =>  0.59 ,
+    #'Tc' =>  0.56 ,
+    #'Ru' =>  0.62 ,
+    #'Rh' =>  0.665,
+    #'Pd' =>  0.86 ,
+    #'Ag' =>  1.15 ,
+    #'Cd' =>  0.95 ,
+    #'In' =>  0.8  ,
+    #'Sn' =>  0.69 ,
+    #'Sb' =>  0.76 ,
+    #'Te' =>  2.21 ,
+    #'I'  =>  2.2  ,
+    #'Xe' =>  0.48 ,
+    #'Cs' =>  1.74 ,
+    #'Ba' =>  1.42 ,
+    #'La' =>  1.16 ,
+    #'Ce' =>  0.97 ,
+    #'Pr' =>  1.126,
+    #'Nd' =>  1.109,
+    #'Pm' =>  1.093,
+    #'Sm' =>  1.27 ,
+    #'Eu' =>  1.066,
+    #'Gd' =>  1.053,
+    #'Tb' =>  1.04 ,
+    #'Dy' =>  1.027,
+    #'Ho' =>  1.015,
+    #'Er' =>  1.004,
+    #'Tm' =>  0.994,
+    #'Yb' =>  0.985,
+    #'Lu' =>  0.977,
+    #'Hf' =>  0.71 ,
+    #'Ta' =>  0.64 ,
+    #'W'  =>  0.6  ,
+    #'Re' =>  0.53 ,
+    #'Os' =>  0.63 ,
+    #'Ir' =>  0.625,
+    #'Pt' =>  0.625,
+    #'Au' =>  1.37 ,
+    #'Hg' =>  1.02 ,
+    #'Tl' =>  0.885,
+    #'Pb' =>  1.19 ,
+    #'Bi' =>  1.03 ,
+    #'Po' =>  0.94 ,
+    #'At' =>  0.62 ,
+    #'Rn' =>  0.8  ,
+    #'Fr' =>  1.8  ,
+    #'Ra' =>  1.48 ,
+    #'Ac' =>  1.12 ,
+    #'Th' =>  1.05 ,
+    #'Pa' =>  0.78 ,
+    #'U'  =>  0.73 ,
+    #'Np' =>  0.75 ,
+    #'Pu' =>  0.86 ,
+    #'Am' =>  0.975,
+    #'Cm' =>  0.8  ,
+    #'Bk' =>  0.8  ,
+    #'Cf' =>  0.8  ,
+    #'Es' =>  0.8  ,
+    #'Fm' =>  0.8  ,
+    #'Md' =>  0.8  ,
+    #'No' =>  0.8  ,
+    #'Lr' =>  0.8  ,
+
+  #COLOR = {
+  #  ##1
+  #  'H'  => [ 255, 204, 204], 
+  #  'He' => [ 252, 232, 206], 
+  #  ##2
+  #  'Li' => [ 134, 224, 116], 
+  #  'Be' => [  94, 215, 123], 
+  #  'B'  => [  31, 162,  15], 
+  #  'C'  => [ 128,  73,  41], 
+  #  'N'  => [ 176, 185, 230], 
+  #  'O'  => [ 254,   3,   0], 
+  #  'F'  => [ 176, 185, 230], 
+  #  'Ne' => [ 254,  55, 181], 
+  #  ##3
+  #  'Na' => [ 249, 220,  60], 
+  #  'Mg' => [ 251, 123,  21], 
+  #  'Al' => [ 129, 178, 214], 
+  #  'Si' => [  27,  59, 250], 
+  #  'P'  => [ 192, 156, 194], 
+  #  'S'  => [ 255, 250,   0], 
+  #  'Cl' => [  49, 252,   2], 
+  #  'Ar' => [ 207, 254, 196], 
+  #  ##4
+  #  'K'  => [ 161,  33, 246], 
+  #  'Ca' => [  90, 150, 189], 
+  #  'Sc' => [ 181,  99, 171], 
+  #  'Ti' => [ 120, 202, 255], 
+  #  'V'  => [ 229,  25,   0], 
+  #  'Cr' => [   0,   0, 158], 
+  #  'Mn' => [ 168,   8, 158], 
+  #  'Fe' => [ 181, 113,   0], 
+  #  'Co' => [   0,   0, 175], 
+  #  'Ni' => [ 183, 187, 189], 
+  #  'Cu' => [  34,  71, 220], 
+  #  'Zn' => [ 143, 143, 129], 
+  #  'Ga' => [ 158, 227, 115], 
+  #  'Ge' => [ 126, 110, 166], 
+  #  'As' => [ 116, 208,  87], 
+  #  'Se' => [ 154, 239,  15], 
+  #  'Br' => [ 126,  49,   2], 
+  #  'Kr' => [ 250, 193, 243], 
+  #  ##5
+  #  'Rb' => [ 255,   0, 153], 
+  #  'Sr' => [   0, 255,  38], 
+  #  'Y'  => [ 102, 152, 142], 
+  #  'Zr' => [   0, 255,   0], 
+  #  'Nb' => [  76, 178, 118], 
+  #  'Mo' => [ 179, 134, 175], 
+  #  'Tc' => [ 205, 175, 202], 
+  #  'Ru' => [ 207, 183, 173], 
+  #  'Rh' => [ 205, 209, 171], 
+  #  'Pd' => [ 193, 195, 184], 
+  #  'Ag' => [ 183, 187, 189], 
+  #  'Cd' => [ 242,  30, 220], 
+  #  'In' => [ 215, 128, 187], 
+  #  'Sn' => [ 154, 142, 185], 
+  #  'Sb' => [ 215, 131,  79], 
+  #  'Te' => [ 173, 162,  81], 
+  #  'I'  => [ 142,  31, 138], 
+  #  'Xe' => [ 154, 161, 248], 
+  #  ##6
+  #  'Cs' => [  14, 254, 185], 
+  #  'Ba' => [  30, 239,  44], 
+  #  'La' => [  90, 196,  73], 
+  #  'Ce' => [ 209, 252,   6], 
+  #  'Pr' => [ 252, 225,   5], 
+  #  'Nd' => [ 251, 141,   6], 
+  #  'Pm' => [   0,   0, 244], 
+  #  'Sm' => [ 252,   6, 125], 
+  #  'Eu' => [ 250,   7, 213], 
+  #  'Gd' => [ 192,   3, 255], 
+  #  'Tb' => [ 113,   4, 254], 
+  #  'Dy' => [  49,   6, 252], 
+  #  'Ho' => [   7,  65, 251], 
+  #  'Er' => [  73, 114,  58], 
+  #  'Tm' => [   0,   0, 224], 
+  #  'Yb' => [  39, 252, 244], 
+  #  'Lu' => [  38, 253, 181], 
+  #  'Hf' => [ 180, 179,  89], 
+  #  'Ta' => [ 183, 154,  86], 
+  #  'W'  => [ 141, 138, 127], 
+  #  'Re' => [ 179, 176, 142], 
+  #  'Os' => [ 200, 177, 120], 
+  #  'Ir' => [ 201, 206, 114], 
+  #  'Pt' => [ 203, 197, 191], 
+  #  'Au' => [ 254, 178,  56], 
+  #  'Hg' => [ 211, 183, 203], 
+  #  'Tl' => [ 149, 137, 108], 
+  #  'Pb' => [  82,  83,  91], 
+  #  'Bi' => [ 210,  47, 247], 
+  #  'Po' => [   0,   0, 255], 
+  #  'At' => [   0,   0, 255], 
+  #  'Rn' => [ 255, 255,   0], 
+  #  ##7
+  #  'Fr' => [   0,   0,   0], 
+  #  'Ra' => [ 109, 169,  88], 
+  #  'Ac' => [ 100, 158, 114], 
+  #  'Th' => [  37, 253, 120], 
+  #  'Pa' => [  41, 250,  53], 
+  #  'U'  => [ 121, 161, 170], 
+  #  'Np' => [  76,  76,  76], 
+  #  'Pu' => [  76,  76,  76], 
+  #  'Am' => [  76,  76,  76], 
+  #  'Cm' => [  76,  76,  76], 
+  #  'Bk' => [  76,  76,  76], 
+  #  'Cf' => [  76,  76,  76], 
+  #  'Es' => [  76,  76,  76], 
+  #  'Fm' => [  76,  76,  76], 
+  #  'Md' => [  76,  76,  76], 
+  #  'No' => [  76,  76,  76], 
+  #  'Lr' => [  76,  76,  76], 
+  #}
+

data/lib/crystalcell/povray/sphere.rb

@@ -0,0 +1,12 @@
+#! /usr/bin/env ruby # coding: utf-8
+
+class Mageo::Sphere
+  # povray 形式の文字列を返す。
+  # color は Float による配列。通常、0〜1の範囲。
+  def to_pov(color)
+    sprintf( "object { sphere{<% 7.4f, % 7.4f, % 7.4f>, %7.4f} pigment {color rgb <%4.2f, %4.2f, %4.2f>} }",
+      *position, radius, *color)
+  end
+end
+
+

data/lib/crystalcell/povray/triangle.rb

@@ -0,0 +1,17 @@
+#! /usr/bin/env ruby # coding: utf-8
+
+class Mageo::Triangle
+  # povray 形式の文字列を返す。
+  # color は Float による配列。通常、0〜1の範囲。
+  def to_pov(color)
+    v = self.vertices
+    result = "polygon { 4, " + sprintf("<%7.4f, %7.4f, %7.4f>, ", v[0][0], v[0][1], v[0][2]) +
+      sprintf("<%7.4f, %7.4f, %7.4f>, ", v[1][0], v[1][1], v[1][2]) +
+      sprintf("<%7.4f, %7.4f, %7.4f>, ", v[2][0], v[2][1], v[2][2]) +
+      sprintf("<%7.4f, %7.4f, %7.4f> " , v[0][0], v[0][1], v[0][2]) +
+      "pigment { color rgb <1, 0, 0> } }"
+    return result
+  end
+end
+
+

data/lib/crystalcell/povray.rb

@@ -0,0 +1,7 @@
+module CrystalCell::Povray; end
+
+require 'crystalcell/povray/cell.rb'
+require 'crystalcell/povray/cylinder.rb'
+require 'crystalcell/povray/element.rb'
+require 'crystalcell/povray/sphere.rb'
+require 'crystalcell/povray/triangle.rb'

data/lib/crystalcell.rb

@@ -1,7 +1,10 @@
 require "rubygems"
 require "mageo"
+require "maset/mapping"
+#require "builtinextension"
+require "array/selectindices.rb"
+require "matrix"
 
-#include Mageo
 module CrystalCell; end
 
 require "crystalcell/latticeaxes.rb"
@@ -9,3 +12,4 @@ require "crystalcell/element.rb"
 require "crystalcell/atom.rb"
 require "crystalcell/cell.rb"
 require "crystalcell/periodiccell.rb"
+require 'crystalcell/povray.rb'

data/test/povray/test_cell.rb

@@ -0,0 +1,179 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "helper"
+
+class TC_Povray_Sphere < Test::Unit::TestCase
+  def setup
+    @s00 = Mageo::Sphere.new( [ 1.0, 2.0, 3.0 ], 2.0)
+  end
+
+  def test_to_pov
+    assert_equal( 
+      "object { sphere{< 1.0000,  2.0000,  3.0000>,  2.0000} pigment {color rgb <0.30, 0.60, 0.90>} }",
+      @s00.to_pov([0.3, 0.6, 0.9]) )
+  end
+end
+
+class TC_Povray_Cylinder < Test::Unit::TestCase
+  def setup
+    @c00 = Mageo::Cylinder.new([[ 1.0, 2.0, 3.0 ], [4.0, 5.0, 6.0]], 2.0)
+  end
+
+  def test_to_pov
+    assert_equal(
+      "object { cylinder{ < 1.0000,  2.0000,  3.0000>, < 4.0000,  5.0000,  6.0000>,  2.0000 } pigment { color rgb <0.30, 0.60, 0.90> } }",
+      @c00.to_pov([0.3, 0.6, 0.9]) )
+  end
+end
+
+class TC_Povray_Triangle < Test::Unit::TestCase
+  def setup
+    @t00 = Mageo::Triangle.new(
+      [[ 1.0, 2.0, 3.0 ], [4.0, 5.0, 6.0], [0.3, 0.6, 0.9 ]]
+    )
+  end
+
+  def test_to_pov
+    assert_equal(
+      "polygon { 4, < 1.0000,  2.0000,  3.0000>, < 4.0000,  5.0000,  6.0000>, < 0.3000,  0.6000,  0.9000>, < 1.0000,  2.0000,  3.0000> pigment { color rgb <1, 0, 0> } }",
+      @t00.to_pov([0.3, 0.6, 0.9])
+    )
+  end
+end
+
+class CrystalCell::Povray::Cell
+#public :atoms_to_povs, :bonds_to_povs, :lattice_to_povs
+  public :atom_to_pov
+  public :periodic_translations
+
+end
+class TC_Povray_Cell < Test::Unit::TestCase
+  def setup
+    axes = [
+      [2.0, 0.0, 0.0],
+      [0.0, 2.0, 0.0],
+      [0.0, 0.0, 2.0],
+    ]
+    atoms = [
+      CrystalCell::Atom.new("Li", [0.0, 0.0, 0.0]),
+      CrystalCell::Atom.new("O", [0.2, 0.3, 0.4]),
+    ]
+    @c00 = CrystalCell::Povray::Cell.new(axes, atoms)
+  end
+
+  def test_atoms_to_povs
+    # without tolerance
+    assert_equal(
+      [ "object { sphere{< 0.0000,  0.0000,  0.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+        "object { sphere{< 0.4000,  0.6000,  0.8000>,  0.4200} pigment {color rgb <1.00, 0.01, 0.00>} } // O\n"
+      ],
+      @c00.atoms_to_povs
+    )
+
+    # with tolerance
+    corrects = [
+      "object { sphere{< 0.0000,  0.0000,  0.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 2.0000,  0.0000,  0.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 0.0000,  2.0000,  0.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 2.0000,  2.0000,  0.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 0.0000,  0.0000,  2.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 2.0000,  0.0000,  2.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 0.0000,  2.0000,  2.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 2.0000,  2.0000,  2.0000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      "object { sphere{< 0.4000,  0.6000,  0.8000>,  0.4200} pigment {color rgb <1.00, 0.01, 0.00>} } // O\n",
+    ]
+    t = @c00.atoms_to_povs(0.01)
+    corrects.each_with_index do |correct, index|
+      assert_equal(correct, t[index], "line #{index.to_s}")
+    end
+    assert_equal(corrects.size, t.size)
+  end
+
+  def test_bonds_to_povs
+    ## PeriodicCell.find_bonds に依存しており、
+    ## これがなんか不安な動作。 -0.0000 になるとか、誤差だろうなあ。
+    ## このためテストは頑張って作らない。
+    ## PeriodicCell.find_bonds をリファクタリングとかしてから
+    ## テストをするかもしれん。
+    
+    #assert_equal( [
+    #	"object { cylinder{ < 0.0000,  0.0000,  0.0000>, < 0.4000,  0.6000,  0.8000>,  0.0500 } pigment { color rgb <0.75, 0.75, 0.75> } }"
+    #	],
+    #	@c00.bonds_to_povs(["Li", "O"], 0.0, 1.1)
+    #)
+
+    #assert_equal( [
+    #	"object { cylinder{ < 0.0000,  0.0000,  0.0000>, < 0.4000,  0.6000,  0.8000>,  0.0500 } pigment { color rgb <0.75, 0.75, 0.75> } }"
+    #	],
+    #	@c00.bonds_to_povs(["O", "Li"], 0, 1.1 )
+    #)
+
+    #assert_equal([
+    #	"object { cylinder{ < 0.0000,  0.0000,  0.0000>, < 0.0000,  0.0000,  0.0000>,  0.0500 } pigment { color rgb <0.75, 0.75, 0.75> } }"
+    #	],
+    #	@c00.bonds_to_povs(["Li", "Li"], 0, 2.0 )
+    #)
+  end
+
+  def test_lattice_to_povs
+    corrects = [
+      "object { cylinder{ < 0.0000,  0.0000,  0.0000>, < 0.0000,  0.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  2.0000,  0.0000>, < 0.0000,  2.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 2.0000,  0.0000,  0.0000>, < 2.0000,  0.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 2.0000,  2.0000,  0.0000>, < 2.0000,  2.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  0.0000,  0.0000>, < 0.0000,  2.0000,  0.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 2.0000,  0.0000,  0.0000>, < 2.0000,  2.0000,  0.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  0.0000,  2.0000>, < 0.0000,  2.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 2.0000,  0.0000,  2.0000>, < 2.0000,  2.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  0.0000,  0.0000>, < 2.0000,  0.0000,  0.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  0.0000,  2.0000>, < 2.0000,  0.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  2.0000,  0.0000>, < 2.0000,  2.0000,  0.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n",
+      "object { cylinder{ < 0.0000,  2.0000,  2.0000>, < 2.0000,  2.0000,  2.0000>,  0.1000 } pigment { color rgb <0.50, 0.50, 0.50> } }\n" ,
+    ]
+    t = @c00.lattice_to_povs
+    corrects.each_with_index do |correct, index|
+      assert_equal(correct, t[index], "line #{index.to_s}")
+    end
+    assert_equal(corrects.size, t.size)
+  end
+
+  def test_atom_to_pov
+    assert_equal(
+      "object { sphere{< 0.2000,  0.4000,  0.6000>,  0.1770} pigment {color rgb <0.53, 0.88, 0.45>} } // Li\n",
+      @c00.atom_to_pov( CrystalCell::Atom.new("Li", [0.1, 0.2, 0.3]))
+    )
+  end
+
+  def test_periodic_translations
+    corrects = [
+      Mageo::Vector3DInternal[0.0, 0.0, 0.0],
+      Mageo::Vector3DInternal[1.0, 0.0, 0.0],
+      Mageo::Vector3DInternal[0.0, 1.0, 0.0],
+      Mageo::Vector3DInternal[1.0, 1.0, 0.0],
+      Mageo::Vector3DInternal[0.0, 0.0, 1.0],
+      Mageo::Vector3DInternal[1.0, 0.0, 1.0],
+      Mageo::Vector3DInternal[0.0, 1.0, 1.0],
+      Mageo::Vector3DInternal[1.0, 1.0, 1.0],
+    ]
+    t = @c00.periodic_translations([0.0, 0.0, 0.0], 0.1)
+    assert_equal(corrects, t)
+
+    corrects = [
+      Mageo::Vector3DInternal[0.0, 0.0, 0.0],
+      Mageo::Vector3DInternal[1.0, 0.0, 0.0],
+      Mageo::Vector3DInternal[0.0, 1.0, 0.0],
+      Mageo::Vector3DInternal[1.0, 1.0, 0.0],
+    ]
+    t = @c00.periodic_translations([0.0, 0.0, 0.5], 0.1)
+    assert_equal(corrects, t)
+
+    corrects = [
+      Mageo::Vector3DInternal[0.0, 0.0, 0.0],
+    ]
+    t = @c00.periodic_translations([0.0, 0.0, 0.0], 0.0)
+    assert_equal(corrects, t)
+  end
+
+end
+