crystalcell 0.0.3 → 0.0.4
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- checksums.yaml +7 -0
- data/CHANGES +23 -1
- data/Gemfile +9 -9
- data/VERSION +1 -1
- data/crystalcell.gemspec +41 -29
- data/lib/crystalcell/atom.rb +116 -118
- data/lib/crystalcell/cell.rb +542 -586
- data/lib/crystalcell/element.rb +49 -140
- data/lib/crystalcell/latticeaxes.rb +198 -185
- data/lib/crystalcell/periodiccell.rb +246 -244
- data/lib/crystalcell/povray/cell.rb +110 -0
- data/lib/crystalcell/povray/cylinder.rb +12 -0
- data/lib/crystalcell/povray/element.rb +284 -0
- data/lib/crystalcell/povray/sphere.rb +12 -0
- data/lib/crystalcell/povray/triangle.rb +17 -0
- data/lib/crystalcell/povray.rb +7 -0
- data/lib/crystalcell.rb +5 -1
- data/test/povray/test_cell.rb +179 -0
- data/test/povray/test_element.rb +230 -0
- data/test/test_atom.rb +198 -198
- data/test/test_cell.rb +1481 -1464
- data/test/test_element.rb +422 -642
- data/test/test_latticeaxes.rb +299 -283
- data/test/test_periodiccell.rb +928 -953
- metadata +63 -62
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#! /usr/bin/ruby
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require "helper"
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class TC_Povray_Element < Test::Unit::TestCase
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CPE = CrystalCell::Povray::Element
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def setup
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end
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def test_draw_radius
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assert_equal(0.2 , CPE.draw_radius(1 ))
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assert_equal(1.22 , CPE.draw_radius(2 ))
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assert_equal(0.59 , CPE.draw_radius(3 ))
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assert_equal(0.27 , CPE.draw_radius(4 ))
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assert_equal(0.11 , CPE.draw_radius(5 ))
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assert_equal(0.15 , CPE.draw_radius(6 ))
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assert_equal(1.46 , CPE.draw_radius(7 ))
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assert_equal(1.4 , CPE.draw_radius(8 ))
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assert_equal(1.33 , CPE.draw_radius(9 ))
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assert_equal(1.6 , CPE.draw_radius(10 ))
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assert_equal(1.02 , CPE.draw_radius(11 ))
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assert_equal(0.72 , CPE.draw_radius(12 ))
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assert_equal(0.39 , CPE.draw_radius(13 ))
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assert_equal(0.26 , CPE.draw_radius(14 ))
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assert_equal(0.17 , CPE.draw_radius(15 ))
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assert_equal(1.84 , CPE.draw_radius(16 ))
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assert_equal(1.81 , CPE.draw_radius(17 ))
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assert_equal(1.92 , CPE.draw_radius(18 ))
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assert_equal(1.51 , CPE.draw_radius(19 ))
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assert_equal(1.12 , CPE.draw_radius(20 ))
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assert_equal(0.745, CPE.draw_radius(21 ))
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assert_equal(0.605, CPE.draw_radius(22 ))
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assert_equal(0.58 , CPE.draw_radius(23 ))
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assert_equal(0.615, CPE.draw_radius(24 ))
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assert_equal(0.83 , CPE.draw_radius(25 ))
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assert_equal(0.78 , CPE.draw_radius(26 ))
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assert_equal(0.745, CPE.draw_radius(27 ))
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assert_equal(0.69 , CPE.draw_radius(28 ))
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assert_equal(0.73 , CPE.draw_radius(29 ))
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assert_equal(0.74 , CPE.draw_radius(30 ))
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assert_equal(0.62 , CPE.draw_radius(31 ))
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assert_equal(0.53 , CPE.draw_radius(32 ))
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assert_equal(0.335, CPE.draw_radius(33 ))
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assert_equal(1.98 , CPE.draw_radius(34 ))
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assert_equal(1.96 , CPE.draw_radius(35 ))
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assert_equal(1.98 , CPE.draw_radius(36 ))
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49
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assert_equal(1.61 , CPE.draw_radius(37 ))
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assert_equal(1.26 , CPE.draw_radius(38 ))
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51
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assert_equal(1.019, CPE.draw_radius(39 ))
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assert_equal(0.72 , CPE.draw_radius(40 ))
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assert_equal(0.64 , CPE.draw_radius(41 ))
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assert_equal(0.59 , CPE.draw_radius(42 ))
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assert_equal(0.56 , CPE.draw_radius(43 ))
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assert_equal(0.62 , CPE.draw_radius(44 ))
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assert_equal(0.665, CPE.draw_radius(45 ))
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assert_equal(0.86 , CPE.draw_radius(46 ))
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assert_equal(1.15 , CPE.draw_radius(47 ))
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assert_equal(0.95 , CPE.draw_radius(48 ))
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assert_equal(0.8 , CPE.draw_radius(49 ))
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assert_equal(0.69 , CPE.draw_radius(50 ))
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assert_equal(0.76 , CPE.draw_radius(51 ))
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assert_equal(2.21 , CPE.draw_radius(52 ))
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assert_equal(2.2 , CPE.draw_radius(53 ))
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assert_equal(0.48 , CPE.draw_radius(54 ))
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assert_equal(1.74 , CPE.draw_radius(55 ))
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assert_equal(1.42 , CPE.draw_radius(56 ))
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assert_equal(1.16 , CPE.draw_radius(57 ))
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assert_equal(0.97 , CPE.draw_radius(58 ))
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assert_equal(1.126, CPE.draw_radius(59 ))
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assert_equal(1.109, CPE.draw_radius(60 ))
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assert_equal(1.093, CPE.draw_radius(61 ))
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assert_equal(1.27 , CPE.draw_radius(62 ))
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assert_equal(1.066, CPE.draw_radius(63 ))
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assert_equal(1.053, CPE.draw_radius(64 ))
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assert_equal(1.04 , CPE.draw_radius(65 ))
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assert_equal(1.027, CPE.draw_radius(66 ))
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assert_equal(1.015, CPE.draw_radius(67 ))
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assert_equal(1.004, CPE.draw_radius(68 ))
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assert_equal(0.994, CPE.draw_radius(69 ))
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assert_equal(0.985, CPE.draw_radius(70 ))
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assert_equal(0.977, CPE.draw_radius(71 ))
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assert_equal(0.71 , CPE.draw_radius(72 ))
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assert_equal(0.64 , CPE.draw_radius(73 ))
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86
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assert_equal(0.6 , CPE.draw_radius(74 ))
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assert_equal(0.53 , CPE.draw_radius(75 ))
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assert_equal(0.63 , CPE.draw_radius(76 ))
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assert_equal(0.625, CPE.draw_radius(77 ))
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assert_equal(0.625, CPE.draw_radius(78 ))
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assert_equal(1.37 , CPE.draw_radius(79 ))
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assert_equal(1.02 , CPE.draw_radius(80 ))
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assert_equal(0.885, CPE.draw_radius(81 ))
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assert_equal(1.19 , CPE.draw_radius(82 ))
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assert_equal(1.03 , CPE.draw_radius(83 ))
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assert_equal(0.94 , CPE.draw_radius(84 ))
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assert_equal(0.62 , CPE.draw_radius(85 ))
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assert_equal(0.8 , CPE.draw_radius(86 ))
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assert_equal(1.8 , CPE.draw_radius(87 ))
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assert_equal(1.48 , CPE.draw_radius(88 ))
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assert_equal(1.12 , CPE.draw_radius(89 ))
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assert_equal(1.05 , CPE.draw_radius(90 ))
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assert_equal(0.78 , CPE.draw_radius(91 ))
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assert_equal(0.73 , CPE.draw_radius(92 ))
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assert_equal(0.75 , CPE.draw_radius(93 ))
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assert_equal(0.86 , CPE.draw_radius(94 ))
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assert_equal(0.975, CPE.draw_radius(95 ))
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assert_equal(0.8 , CPE.draw_radius(96 ))
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assert_equal(0.8 , CPE.draw_radius(97 ))
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assert_equal(0.8 , CPE.draw_radius(98 ))
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assert_equal(0.8 , CPE.draw_radius(99 ))
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assert_equal(0.8 , CPE.draw_radius(100 ))
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assert_equal(0.8 , CPE.draw_radius(101 ))
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assert_equal(0.8 , CPE.draw_radius(102 ))
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assert_equal(0.8 , CPE.draw_radius(103 ))
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assert_equal(0.2 , CPE.draw_radius( 'H' ))
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assert_equal(1.22 , CPE.draw_radius( 'He' ))
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assert_equal(0.59 , CPE.draw_radius( 'Li' ))
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assert_equal(0.27 , CPE.draw_radius( 'Be' ))
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assert_equal(0.11 , CPE.draw_radius( 'B' ))
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assert_equal(0.15 , CPE.draw_radius( 'C' ))
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assert_equal(1.46 , CPE.draw_radius( 'N' ))
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assert_equal(1.4 , CPE.draw_radius( 'O' ))
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assert_equal(1.33 , CPE.draw_radius( 'F' ))
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assert_equal(1.6 , CPE.draw_radius( 'Ne' ))
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assert_equal(1.02 , CPE.draw_radius( 'Na' ))
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assert_equal(0.72 , CPE.draw_radius( 'Mg' ))
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assert_equal(0.39 , CPE.draw_radius( 'Al' ))
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assert_equal(0.26 , CPE.draw_radius( 'Si' ))
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assert_equal(0.17 , CPE.draw_radius( 'P' ))
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assert_equal(1.84 , CPE.draw_radius( 'S' ))
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assert_equal(1.81 , CPE.draw_radius( 'Cl' ))
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assert_equal(1.92 , CPE.draw_radius( 'Ar' ))
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assert_equal(1.51 , CPE.draw_radius( 'K' ))
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assert_equal(1.12 , CPE.draw_radius( 'Ca' ))
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assert_equal(0.745, CPE.draw_radius( 'Sc' ))
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assert_equal(0.605, CPE.draw_radius( 'Ti' ))
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assert_equal(0.58 , CPE.draw_radius( 'V' ))
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assert_equal(0.615, CPE.draw_radius( 'Cr' ))
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assert_equal(0.83 , CPE.draw_radius( 'Mn' ))
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assert_equal(0.78 , CPE.draw_radius( 'Fe' ))
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assert_equal(0.745, CPE.draw_radius( 'Co' ))
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assert_equal(0.69 , CPE.draw_radius( 'Ni' ))
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assert_equal(0.73 , CPE.draw_radius( 'Cu' ))
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assert_equal(0.74 , CPE.draw_radius( 'Zn' ))
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assert_equal(0.62 , CPE.draw_radius( 'Ga' ))
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assert_equal(0.53 , CPE.draw_radius( 'Ge' ))
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assert_equal(0.335, CPE.draw_radius( 'As' ))
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assert_equal(1.98 , CPE.draw_radius( 'Se' ))
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assert_equal(1.96 , CPE.draw_radius( 'Br' ))
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assert_equal(1.98 , CPE.draw_radius( 'Kr' ))
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assert_equal(1.61 , CPE.draw_radius( 'Rb' ))
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assert_equal(1.26 , CPE.draw_radius( 'Sr' ))
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assert_equal(1.019, CPE.draw_radius( 'Y' ))
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assert_equal(0.72 , CPE.draw_radius( 'Zr' ))
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assert_equal(0.64 , CPE.draw_radius( 'Nb' ))
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assert_equal(0.59 , CPE.draw_radius( 'Mo' ))
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assert_equal(0.56 , CPE.draw_radius( 'Tc' ))
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assert_equal(0.62 , CPE.draw_radius( 'Ru' ))
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assert_equal(0.665, CPE.draw_radius( 'Rh' ))
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assert_equal(0.86 , CPE.draw_radius( 'Pd' ))
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assert_equal(1.15 , CPE.draw_radius( 'Ag' ))
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assert_equal(0.95 , CPE.draw_radius( 'Cd' ))
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assert_equal(0.8 , CPE.draw_radius( 'In' ))
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assert_equal(0.69 , CPE.draw_radius( 'Sn' ))
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assert_equal(0.76 , CPE.draw_radius( 'Sb' ))
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assert_equal(2.21 , CPE.draw_radius( 'Te' ))
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assert_equal(2.2 , CPE.draw_radius( 'I' ))
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assert_equal(0.48 , CPE.draw_radius( 'Xe' ))
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assert_equal(1.74 , CPE.draw_radius( 'Cs' ))
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assert_equal(1.42 , CPE.draw_radius( 'Ba' ))
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assert_equal(0.71 , CPE.draw_radius( 'Hf' ))
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assert_equal(0.64 , CPE.draw_radius( 'Ta' ))
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assert_equal(0.6 , CPE.draw_radius( 'W' ))
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assert_equal(0.53 , CPE.draw_radius( 'Re' ))
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assert_equal(0.63 , CPE.draw_radius( 'Os' ))
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assert_equal(0.625, CPE.draw_radius( 'Ir' ))
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assert_equal(0.625, CPE.draw_radius( 'Pt' ))
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assert_equal(1.37 , CPE.draw_radius( 'Au' ))
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assert_equal(1.02 , CPE.draw_radius( 'Hg' ))
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assert_equal(0.885, CPE.draw_radius( 'Tl' ))
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assert_equal(1.19 , CPE.draw_radius( 'Pb' ))
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assert_equal(1.03 , CPE.draw_radius( 'Bi' ))
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assert_equal(0.94 , CPE.draw_radius( 'Po' ))
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assert_equal(0.62 , CPE.draw_radius( 'At' ))
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assert_equal(0.8 , CPE.draw_radius( 'Rn' ))
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assert_equal(1.8 , CPE.draw_radius( 'Fr' ))
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assert_equal(1.48 , CPE.draw_radius( 'Ra' ))
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assert_equal(1.16 , CPE.draw_radius( 'La' ))
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assert_equal(0.97 , CPE.draw_radius( 'Ce' ))
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assert_equal(1.126, CPE.draw_radius( 'Pr' ))
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assert_equal(1.109, CPE.draw_radius( 'Nd' ))
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assert_equal(1.093, CPE.draw_radius( 'Pm' ))
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assert_equal(1.27 , CPE.draw_radius( 'Sm' ))
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assert_equal(1.066, CPE.draw_radius( 'Eu' ))
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assert_equal(1.053, CPE.draw_radius( 'Gd' ))
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assert_equal(1.04 , CPE.draw_radius( 'Tb' ))
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assert_equal(1.027, CPE.draw_radius( 'Dy' ))
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assert_equal(1.015, CPE.draw_radius( 'Ho' ))
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assert_equal(1.004, CPE.draw_radius( 'Er' ))
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assert_equal(0.994, CPE.draw_radius( 'Tm' ))
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assert_equal(0.985, CPE.draw_radius( 'Yb' ))
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assert_equal(0.977, CPE.draw_radius( 'Lu' ))
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assert_equal(1.12 , CPE.draw_radius( 'Ac' ))
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assert_equal(1.05 , CPE.draw_radius( 'Th' ))
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assert_equal(0.78 , CPE.draw_radius( 'Pa' ))
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assert_equal(0.73 , CPE.draw_radius( 'U' ))
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assert_equal(0.75 , CPE.draw_radius( 'Np' ))
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assert_equal(0.86 , CPE.draw_radius( 'Pu' ))
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211
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assert_equal(0.975, CPE.draw_radius( 'Am' ))
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assert_equal(0.8 , CPE.draw_radius( 'Cm' ))
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assert_equal(0.8 , CPE.draw_radius( 'Bk' ))
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assert_equal(0.8 , CPE.draw_radius( 'Cf' ))
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assert_equal(0.8 , CPE.draw_radius( 'Es' ))
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assert_equal(0.8 , CPE.draw_radius( 'Fm' ))
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assert_equal(0.8 , CPE.draw_radius( 'Md' ))
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assert_equal(0.8 , CPE.draw_radius( 'No' ))
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assert_equal(0.8 , CPE.draw_radius( 'Lr' ))
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assert_equal(0.2 , CPE.draw_radius(1 ))
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assert_equal(1.22 , CPE.draw_radius(2 ))
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end
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def test_color
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assert_equal( [ 1.00, 0.80, 0.80 ], CPE.color('H' ) )
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assert_equal( [ 1.00, 0.80, 0.80 ], CPE.color(1 ) )
|
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end
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end
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|
data/test/test_atom.rb
CHANGED
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require "helper"
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class TC_Atom < Test::Unit::TestCase
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|
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|
-
|
|
6
|
+
$tolerance = 10.0 ** (-10)
|
|
7
|
+
|
|
8
|
+
def setup
|
|
9
|
+
@a0 = CrystalCell::Atom.new("Li", [ 0.0, 0.0, 0.0 ])
|
|
10
|
+
@a1 = CrystalCell::Atom.new("Li", [ 1.0, 1.0, 1.0 ])
|
|
11
|
+
@a2 = CrystalCell::Atom.new("Li", [ 0.0, 0.0, 0.0 ])
|
|
12
|
+
@a3 = CrystalCell::Atom.new("Be", [ 0.0, 0.0, 0.0 ])
|
|
13
|
+
@a4 = CrystalCell::Atom.new("Li", [ 1.0, 2.3, 4.5 ])
|
|
14
|
+
@a5 = CrystalCell::Atom.new("Li", [-1.0,-2.3,-4.5 ])
|
|
15
|
+
@a6 = CrystalCell::Atom.new( 3, [-1.0,-2.3,-4.5 ])
|
|
16
|
+
end
|
|
17
|
+
|
|
18
|
+
def test_initialize
|
|
19
|
+
assert_raise(CrystalCell::Atom::TypeError){ CrystalCell::Atom.new(nil, nil, nil) }
|
|
20
|
+
assert_raise(CrystalCell::Atom::TypeError){ CrystalCell::Atom.new(nil, nil, "A") }
|
|
21
|
+
assert_raise(CrystalCell::Atom::TypeError){ CrystalCell::Atom.new(nil, [0.0, 0.0], "A") }
|
|
22
|
+
assert_raise(CrystalCell::Atom::TypeError){ CrystalCell::Atom.new(nil, [0.0, 0.0, 0.0, 0.0], "A") }
|
|
23
|
+
a0 = CrystalCell::Atom.new(nil, [ 0.0, 0.0, 0.0], nil)
|
|
24
|
+
a1 = CrystalCell::Atom.new(nil, [ 0.0, 0.0, 0.0], "A")
|
|
25
|
+
assert_equal(nil, a0.name)
|
|
26
|
+
assert_equal("A", a1.name)
|
|
27
|
+
end
|
|
28
|
+
|
|
29
|
+
def test_equal_in_delta?
|
|
30
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a0, @a0))
|
|
31
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a0, @a1))
|
|
32
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a0, @a2))
|
|
33
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a0, @a3))
|
|
34
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a1, @a0))
|
|
35
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a1, @a1))
|
|
36
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a1, @a2))
|
|
37
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a1, @a3))
|
|
38
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a2, @a0))
|
|
39
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a2, @a1))
|
|
40
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a2, @a2))
|
|
41
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a2, @a3))
|
|
42
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a3, @a0))
|
|
43
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a3, @a1))
|
|
44
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a3, @a2))
|
|
45
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a3, @a3))
|
|
46
|
+
|
|
47
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a0, @a0, 2.0))
|
|
48
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a0, @a1, 2.0))
|
|
49
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a0, @a2, 2.0))
|
|
50
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a0, @a3, 2.0))
|
|
51
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a1, @a0, 2.0))
|
|
52
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a1, @a1, 2.0))
|
|
53
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a1, @a2, 2.0))
|
|
54
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a1, @a3, 2.0))
|
|
55
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a2, @a0, 2.0))
|
|
56
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a2, @a1, 2.0))
|
|
57
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a2, @a2, 2.0))
|
|
58
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a2, @a3, 2.0))
|
|
59
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a3, @a0, 2.0))
|
|
60
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a3, @a1, 2.0))
|
|
61
|
+
assert_equal(false, CrystalCell::Atom.equal_in_delta?(@a3, @a2, 2.0))
|
|
62
|
+
assert_equal(true , CrystalCell::Atom.equal_in_delta?(@a3, @a3, 2.0))
|
|
63
|
+
|
|
64
|
+
assert_equal(true , @a0.equal_in_delta?(@a0))
|
|
65
|
+
assert_equal(false, @a0.equal_in_delta?(@a1))
|
|
66
|
+
assert_equal(true , @a0.equal_in_delta?(@a2))
|
|
67
|
+
assert_equal(false, @a0.equal_in_delta?(@a3))
|
|
68
|
+
assert_equal(false, @a1.equal_in_delta?(@a0))
|
|
69
|
+
assert_equal(true , @a1.equal_in_delta?(@a1))
|
|
70
|
+
assert_equal(false, @a1.equal_in_delta?(@a2))
|
|
71
|
+
assert_equal(false, @a1.equal_in_delta?(@a3))
|
|
72
|
+
assert_equal(true , @a2.equal_in_delta?(@a0))
|
|
73
|
+
assert_equal(false, @a2.equal_in_delta?(@a1))
|
|
74
|
+
assert_equal(true , @a2.equal_in_delta?(@a2))
|
|
75
|
+
assert_equal(false, @a2.equal_in_delta?(@a3))
|
|
76
|
+
assert_equal(false, @a3.equal_in_delta?(@a0))
|
|
77
|
+
assert_equal(false, @a3.equal_in_delta?(@a1))
|
|
78
|
+
assert_equal(false, @a3.equal_in_delta?(@a2))
|
|
79
|
+
assert_equal(true , @a3.equal_in_delta?(@a3))
|
|
80
|
+
|
|
81
|
+
assert_equal(true , @a0.equal_in_delta?(@a0, 2.0))
|
|
82
|
+
assert_equal(true , @a0.equal_in_delta?(@a1, 2.0))
|
|
83
|
+
assert_equal(true , @a0.equal_in_delta?(@a2, 2.0))
|
|
84
|
+
assert_equal(false, @a0.equal_in_delta?(@a3, 2.0))
|
|
85
|
+
assert_equal(true , @a1.equal_in_delta?(@a0, 2.0))
|
|
86
|
+
assert_equal(true , @a1.equal_in_delta?(@a1, 2.0))
|
|
87
|
+
assert_equal(true , @a1.equal_in_delta?(@a2, 2.0))
|
|
88
|
+
assert_equal(false, @a1.equal_in_delta?(@a3, 2.0))
|
|
89
|
+
assert_equal(true , @a2.equal_in_delta?(@a0, 2.0))
|
|
90
|
+
assert_equal(true , @a2.equal_in_delta?(@a1, 2.0))
|
|
91
|
+
assert_equal(true , @a2.equal_in_delta?(@a2, 2.0))
|
|
92
|
+
assert_equal(false, @a2.equal_in_delta?(@a3, 2.0))
|
|
93
|
+
assert_equal(false, @a3.equal_in_delta?(@a0, 2.0))
|
|
94
|
+
assert_equal(false, @a3.equal_in_delta?(@a1, 2.0))
|
|
95
|
+
assert_equal(false, @a3.equal_in_delta?(@a2, 2.0))
|
|
96
|
+
assert_equal(true , @a3.equal_in_delta?(@a3, 2.0))
|
|
97
|
+
end
|
|
98
|
+
|
|
99
|
+
def test_equal
|
|
100
|
+
assert_equal(true, @a0 == CrystalCell::Atom.new("Li", [0.0, 0.0, 0.0]))
|
|
101
|
+
assert_equal(true, @a1 == CrystalCell::Atom.new("Li", [1.0, 1.0, 1.0]))
|
|
102
|
+
assert_equal(true, @a2 == CrystalCell::Atom.new("Li", [0.0, 0.0, 0.0]))
|
|
103
|
+
assert_equal(true, @a3 == CrystalCell::Atom.new("Be", [0.0, 0.0, 0.0]))
|
|
104
|
+
|
|
105
|
+
assert_equal(false, @a0 == CrystalCell::Atom.new("Li", [0.9, 0.0, 0.0]))
|
|
106
|
+
assert_equal(false, @a1 == CrystalCell::Atom.new("Li", [1.1, 1.0, 1.0]))
|
|
107
|
+
assert_equal(false, @a2 == CrystalCell::Atom.new("Li", [0.9, 0.0, 0.0]))
|
|
108
|
+
assert_equal(false, @a3 == CrystalCell::Atom.new("Be", [0.9, 0.0, 0.0]))
|
|
109
|
+
end
|
|
110
|
+
|
|
111
|
+
def test_internal_coordinates
|
|
112
|
+
assert_equal(Mageo::Vector3DInternal[ 0.0, 0.0, 0.0 ], @a0.internal_coordinates)
|
|
113
|
+
assert_equal(Mageo::Vector3DInternal[ 0.0, 0.0, 0.0 ], @a1.internal_coordinates)
|
|
114
|
+
assert_equal(Mageo::Vector3DInternal[ 0.0, 0.0, 0.0 ], @a2.internal_coordinates)
|
|
115
|
+
assert_equal(Mageo::Vector3DInternal[ 0.0, 0.0, 0.0 ], @a3.internal_coordinates)
|
|
116
|
+
|
|
117
|
+
assert_equal(Mageo::Vector3DInternal, @a4.internal_coordinates.class)
|
|
118
|
+
assert_in_delta(0.0, @a4.internal_coordinates[0], $tolerance)
|
|
119
|
+
assert_in_delta(0.3, @a4.internal_coordinates[1], $tolerance)
|
|
120
|
+
assert_in_delta(0.5, @a4.internal_coordinates[2], $tolerance)
|
|
121
|
+
|
|
122
|
+
assert_equal(Mageo::Vector3DInternal, @a5.internal_coordinates.class)
|
|
123
|
+
assert_in_delta(0.0, @a5.internal_coordinates[0], $tolerance)
|
|
124
|
+
assert_in_delta(0.7, @a5.internal_coordinates[1], $tolerance)
|
|
125
|
+
assert_in_delta(0.5, @a5.internal_coordinates[2], $tolerance)
|
|
126
|
+
end
|
|
127
|
+
|
|
128
|
+
def test_translation_symmetry_operation
|
|
129
|
+
assert_equal(Mageo::Vector3DInternal[ 0, 0, 0 ], @a0.translation_symmetry_operation)
|
|
130
|
+
assert_equal(Mageo::Vector3DInternal[ 1, 1, 1 ], @a1.translation_symmetry_operation)
|
|
131
|
+
assert_equal(Mageo::Vector3DInternal[ 0, 0, 0 ], @a2.translation_symmetry_operation)
|
|
132
|
+
assert_equal(Mageo::Vector3DInternal[ 0, 0, 0 ], @a3.translation_symmetry_operation)
|
|
133
|
+
assert_equal(Mageo::Vector3DInternal[ 1, 2, 4 ], @a4.translation_symmetry_operation)
|
|
134
|
+
assert_equal(Mageo::Vector3DInternal[-1,-3,-5 ], @a5.translation_symmetry_operation)
|
|
135
|
+
end
|
|
136
|
+
|
|
137
|
+
def test_set_position
|
|
138
|
+
assert_equal(Mageo::Vector3DInternal[ 1.2, 2.3, 3.4 ], @a3.set_position([ 1.2, 2.3, 3.4 ]))
|
|
139
|
+
assert_equal(Mageo::Vector3DInternal[ 2.3, 3.4, 4.5 ], @a4.set_position([ 2.3, 3.4, 4.5 ]))
|
|
140
|
+
assert_raise(CrystalCell::Atom::TypeError){
|
|
141
|
+
@a4.set_position(Mageo::Vector3D[ 2.3, 3.4, 4.5 ])
|
|
142
|
+
}
|
|
143
|
+
end
|
|
144
|
+
|
|
145
|
+
def test_element
|
|
146
|
+
@a6.element = "Li"
|
|
147
|
+
assert_equal(@a5, @a6)
|
|
148
|
+
end
|
|
149
|
+
|
|
150
|
+
def test_translate!
|
|
151
|
+
@a0.translate!([ 1.2, 3.4, 5.6 ])
|
|
152
|
+
assert_equal("Li", @a0.element)
|
|
153
|
+
assert_in_delta(1.2 , @a0.position[0], $tolerance)
|
|
154
|
+
assert_in_delta(3.4 , @a0.position[1], $tolerance)
|
|
155
|
+
assert_in_delta(5.6 , @a0.position[2], $tolerance)
|
|
156
|
+
|
|
157
|
+
@a3.translate!([ 1.2, 3.4, 5.6 ])
|
|
158
|
+
assert_equal("Be", @a3.element)
|
|
159
|
+
assert_in_delta(1.2 , @a3.position[0], $tolerance)
|
|
160
|
+
assert_in_delta(3.4 , @a3.position[1], $tolerance)
|
|
161
|
+
assert_in_delta(5.6 , @a3.position[2], $tolerance)
|
|
162
|
+
|
|
163
|
+
|
|
164
|
+
@a5.translate!([ 1.0, 1.0, 1.0 ])
|
|
165
|
+
assert_equal("Li", @a5.element)
|
|
166
|
+
assert_in_delta(0.0 , @a5.position[0], $tolerance)
|
|
167
|
+
assert_in_delta(-1.3 , @a5.position[1], $tolerance)
|
|
168
|
+
assert_in_delta(-3.5 , @a5.position[2], $tolerance)
|
|
169
|
+
|
|
170
|
+
# Mageo::Vector3D なら例外
|
|
171
|
+
assert_raise(CrystalCell::Atom::TypeError){ @a0.translate!(Mageo::Vector3D[ 0.0, 0.0, 0.0 ]) }
|
|
172
|
+
|
|
173
|
+
# 3次元でなければ例外
|
|
174
|
+
assert_raise(CrystalCell::Atom::TypeError){ @a0.translate!([ 0.0, 0.0 ]) }
|
|
175
|
+
assert_raise(CrystalCell::Atom::TypeError){ @a0.translate!([ 0.0, 0.0, 0.0, 0.0 ]) }
|
|
176
|
+
end
|
|
177
|
+
|
|
178
|
+
def test_translate
|
|
179
|
+
t = @a0.translate([ 1.2, 3.4, 5.6 ])
|
|
180
|
+
assert_equal("Li", t.element)
|
|
181
|
+
assert_in_delta(1.2, t.position[0], $tolerance)
|
|
182
|
+
assert_in_delta(3.4, t.position[1], $tolerance)
|
|
183
|
+
assert_in_delta(5.6, t.position[2], $tolerance)
|
|
184
|
+
|
|
185
|
+
t = @a3.translate([ 1.2, 3.4, 5.6 ])
|
|
186
|
+
assert_equal("Be", t.element)
|
|
187
|
+
assert_in_delta(1.2, t.position[0], $tolerance)
|
|
188
|
+
assert_in_delta(3.4, t.position[1], $tolerance)
|
|
189
|
+
assert_in_delta(5.6, t.position[2], $tolerance)
|
|
190
|
+
|
|
191
|
+
t = @a5.translate([ 1.0, 1.0, 1.0 ])
|
|
192
|
+
assert_equal("Li", t.element)
|
|
193
|
+
assert_in_delta(0.0, t.position[0], $tolerance)
|
|
194
|
+
assert_in_delta(-1.3, t.position[1], $tolerance)
|
|
195
|
+
assert_in_delta(-3.5, t.position[2], $tolerance)
|
|
196
|
+
|
|
197
|
+
# Mageo::Vector3D なら例外
|
|
198
|
+
assert_raise(CrystalCell::Atom::TypeError){ @a0.translate(Mageo::Vector3D[ 0.0, 0.0, 0.0 ]) }
|
|
199
|
+
|
|
200
|
+
# 3次元でなければ例外
|
|
201
|
+
assert_raise(CrystalCell::Atom::TypeError){ @a0.translate([ 0.0, 0.0 ]) }
|
|
202
|
+
assert_raise(CrystalCell::Atom::TypeError){ @a0.translate([ 0.0, 0.0, 0.0, 0.0 ]) }
|
|
203
|
+
end
|
|
204
204
|
|
|
205
205
|
end
|
|
206
206
|
|