crystalcell 0.0.5 → 0.0.6

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Files changed (7) hide show
  1. checksums.yaml +4 -4
  2. data/CHANGES +23 -1
  3. data/VERSION +1 -1
  4. data/crystalcell.gemspec +3 -3
  5. data/lib/crystalcell/cell.rb +104 -64
  6. data/test/test_cell.rb +299 -246
  7. metadata +2 -2
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data/CHANGES CHANGED
@@ -1,6 +1,23 @@
1
1
  = crystalcell Changelog
2
2
 
3
- == Master (for 0.0.6)
3
+ == Master (for 0.0.7)
4
+
5
+ == Version 0.0.6 [2016-05-31] released
6
+
7
+ * Add methods to CrystalCell::Cell
8
+ * spgnum
9
+ * spg
10
+ * hallnum
11
+ * hall_symbol
12
+ * setting
13
+ * t_mat
14
+ * o_shift
15
+ * rotations
16
+ * translations
17
+ * wyckoffs
18
+ * brv_lattice
19
+ * brv_types
20
+ * brv_positions
4
21
 
5
22
  == Version 0.0.5 [2016-05-09] released
6
23
 
@@ -8,6 +25,7 @@
8
25
  * Delete meaningless codes
9
26
 
10
27
  == Version 0.0.4 [2016-03-11] released
28
+
11
29
  * LatticeAxes.axes is added.
12
30
  * LatticeAxes.* is added.
13
31
  * LatticeAxes.to_a is added.
@@ -28,13 +46,16 @@
28
46
  * CrystalCell::PeriodicCell.find_bonds returns preserved order of elements
29
47
 
30
48
  == Version 0.0.3 [2015-02-05] released
49
+
31
50
  * Add CrystalCell::LatticeAxes.new_lc
32
51
 
33
52
  == Version 0.0.2 [2014-08-30] released
53
+
34
54
  * Change cell.dump_poscar for vasp 5.
35
55
  * Update dependency on other gems.
36
56
 
37
57
  == Version 0.0.1 [2013-04-18] released
58
+
38
59
  * Change indent char from tab char to two spaces.
39
60
  * Introduce module CrystalCell as new namespace.
40
61
  * Add Cell#symmetry_operations and Cell#axis_independencies.
@@ -44,4 +65,5 @@
44
65
  * Adjust to builtinextension-0.1.0.
45
66
 
46
67
  == Version 0.0.0
68
+
47
69
  * Initial release.
data/VERSION CHANGED
@@ -1 +1 @@
1
- 0.0.5
1
+ 0.0.6
data/crystalcell.gemspec CHANGED
@@ -2,16 +2,16 @@
2
2
  # DO NOT EDIT THIS FILE DIRECTLY
3
3
  # Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
4
4
  # -*- encoding: utf-8 -*-
5
- # stub: crystalcell 0.0.5 ruby lib
5
+ # stub: crystalcell 0.0.6 ruby lib
6
6
 
7
7
  Gem::Specification.new do |s|
8
8
  s.name = "crystalcell"
9
- s.version = "0.0.5"
9
+ s.version = "0.0.6"
10
10
 
11
11
  s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
12
12
  s.require_paths = ["lib"]
13
13
  s.authors = ["ippei94da"]
14
- s.date = "2016-05-09"
14
+ s.date = "2016-05-31"
15
15
  s.description = "This gem provides Cell, LatticeAxes, Atom classes, and so on.\n And this provides simple treatment of a periodic boundary condition.\n "
16
16
  s.email = "ippei94da@gmail.com"
17
17
  s.extra_rdoc_files = [
data/lib/crystalcell/cell.rb CHANGED
@@ -44,7 +44,10 @@ class CrystalCell::Cell
44
44
  class NoSpglibError < Exception; end
45
45
 
46
46
  attr_reader :element_names, :atoms, :axes
47
- attr_accessor :comment
47
+ attr_accessor :comment, :symprec, :angle_tolerance
48
+
49
+ # @symprec indicates precision for symmetry check.
50
+ # @angle_tolerance indicates tolerance for angle to check symmetry.
48
51
 
49
52
  #Argument 'axes' must have :to_a method and expressed in 3x3 Array.
50
53
  def initialize(axes, atoms = [])
@@ -56,13 +59,14 @@ class CrystalCell::Cell
56
59
  end
57
60
 
58
61
  atoms.each do |atom|
59
- #pp atom
60
62
  unless atom.is_a?(CrystalCell::Atom)
61
63
  raise CellTypeError,
62
64
  "#{atom} is not a kind of CrystalCell::Atom."
63
65
  end
64
66
  end
65
67
  @atoms = atoms
68
+ @symprec = 1.0E-10
69
+ @angle_tolerance = -1.0
66
70
  end
67
71
 
68
72
  #セルに原子を追加する。
@@ -150,9 +154,10 @@ class CrystalCell::Cell
150
154
  #other: 他のセル
151
155
  #length_ratio: 長さ(a, b, c) の許容値を比で指定
152
156
  #angle_tolerance: 角度(alpha, beta, gamma) の許容値を角度の値で指定
153
- def equal_lattice_in_delta?( other, length_ratio, angle_tolerance )
157
+ #def equal_lattice_in_delta?( other, length_ratio, angle_tolerance )
158
+ def equal_lattice_in_delta?( other, length_ratio)
154
159
  @axes.equal_in_delta?(
155
- CrystalCell::LatticeAxes.new( other.axes.to_a ), length_ratio, angle_tolerance
160
+ CrystalCell::LatticeAxes.new( other.axes.to_a ), length_ratio, -@angle_tolerance
156
161
  )
157
162
  end
158
163
 
@@ -166,8 +171,9 @@ class CrystalCell::Cell
166
171
 
167
172
  #等価判定。
168
173
  #格子定数の長さの比率の許容値、格子定数の角度の許容値、原子座標の許容値。
169
- def equal_in_delta?( other, length_ratio, angle_tolerance, position_tolerance )
170
- return false unless equal_lattice_in_delta?(other, length_ratio, angle_tolerance)
174
+ #def equal_in_delta?( other, length_ratio, angle_tolerance, position_tolerance )
175
+ def equal_in_delta?( other, length_ratio, position_tolerance )
176
+ return false unless equal_lattice_in_delta?(other, length_ratio)
171
177
  return false unless equal_atoms_in_delta?(other, position_tolerance)
172
178
  return true
173
179
  end
@@ -419,78 +425,112 @@ class CrystalCell::Cell
419
425
  CrystalCell::Cell.new(@axes, new_atoms)
420
426
  end
421
427
 
422
- #Return information of axes symmetry.
423
- #E.g.,
424
- # [true , true , true ] when a = b = c, like cubic
425
- # [true , false, false] when a = b != c, like hexagonal, trigonal, tetragonal
426
- # [false, true , false] (same as above)
427
- # [false, false, true ] (same as above)
428
- # [false, false, false] when a != b != c, like triclinic, monoclinic, orthorhombic
429
- def axis_independencies(symprec, angle_tolerance)
430
- rotations = symmetry_operations(symprec, angle_tolerance).map {|oper| oper[:rotation]}
428
+ ##Return information of axes symmetry.
429
+ ##E.g.,
430
+ ## [true , true , true ] when a = b = c, like cubic
431
+ ## [true , false, false] when a = b != c, like hexagonal, trigonal, tetragonal
432
+ ## [false, true , false] (same as above)
433
+ ## [false, false, true ] (same as above)
434
+ ## [false, false, false] when a != b != c, like triclinic, monoclinic, orthorhombic
435
+ #def axis_independencies(symprec, angle_tolerance)
436
+ # rotations = symmetry_operations(symprec, angle_tolerance).map {|oper| oper[:rotation]}
437
+
438
+ # results = [true, true, true]
439
+ # rotations.each do |rot|
440
+ # 3.times do |i|
441
+ # 3.times do |j|
442
+ # next if rot[i][j] == 0
443
+ # next if i == j
444
+ # results[i] = false
445
+ # results[j] = false
446
+ # end
447
+ # end
448
+ # end
449
+ # return results
450
+ #end
431
451
 
432
- results = [true, true, true]
433
- rotations.each do |rot|
434
- 3.times do |i|
435
- 3.times do |j|
436
- next if rot[i][j] == 0
437
- next if i == j
438
- results[i] = false
439
- results[j] = false
440
- end
441
- end
452
+ #Return rotations and translation of symmetry operations.
453
+ def symmetry_operations
454
+ #dataset = get_spg_dataset(symprec, angle_tolerance)
455
+
456
+ #pp dataset;exit
457
+
458
+ results = []
459
+ rotations.size.times do |index|
460
+ results << {
461
+ :rotation => rotations[index],
462
+ :translation => translations[index]
463
+ }
442
464
  end
443
465
  return results
444
466
  end
445
467
 
446
- private
468
+ def spgnum
469
+ get_spg_dataset[0]
470
+ end
447
471
 
448
- #Return rotations and translation of symmetry operations.
449
- def symmetry_operations(symprec, angle_tolerance)
450
- #begin
451
- # require "getspg.so"
452
- #rescue LoadError
453
- # raise LoadError,
454
- # "LoadError: 'spglib' seems not to be installed into the system."
455
- #end
456
-
457
- unless defined? Getspg
458
- raise NoSpglibError, "symmetry_operations() is called without spglib."
459
- end
472
+ def spg
473
+ get_spg_dataset[1]
474
+ end
460
475
 
461
- #pp lattice # => [[2.0, 0.0, 0.0], [1.2246063538223773e-16, 2.0, 0.0], [1.2246063538223773e-16, 1.2246063538223773e-16, 2.0]]
462
- ##vasp の lattice 行と比べて転置しているのに注意。
463
- #pp position #=>[[0.0, 0.0, 0.0], [0.5, 0.0, 0.0], [0.5, 0.5, 0.0], [0.5, 0.5, 0.5]]
464
- #pp types #=>[1, 2, 3, 3]
465
- #pp symprec #=>1.0e-05
466
- #pp angle_tolerance #=>-1.0
467
- axes_t = @axes.to_a.transpose
476
+ def hallnum
477
+ get_spg_dataset[2]
478
+ end
468
479
 
469
- poss = positions.map {|pos| pos.to_a}
480
+ def hall_symbol
481
+ get_spg_dataset[3]
482
+ end
483
+
484
+ def setting
485
+ get_spg_dataset[4]
486
+ end
487
+
488
+ def t_mat
489
+ get_spg_dataset[5]
490
+ end
491
+
492
+ def o_shift
493
+ get_spg_dataset[6]
494
+ end
470
495
 
496
+ def rotations
497
+ get_spg_dataset[7]
498
+ end
499
+
500
+ def translations
501
+ get_spg_dataset[8]
502
+ end
503
+
504
+ def wyckoffs
505
+ get_spg_dataset[9]
506
+ end
507
+
508
+ def brv_lattice
509
+ get_spg_dataset[10]
510
+ end
511
+
512
+ def brv_types
513
+ get_spg_dataset[11]
514
+ end
515
+
516
+ def brv_positions
517
+ get_spg_dataset[12]
518
+ end
519
+
520
+ #ptg_symbol, ptg_num, trans_mat = getptg(rotations)
521
+
522
+ private
523
+
524
+ def get_spg_dataset
525
+ axes_t = @axes.to_a.transpose
526
+ poss = positions.map {|pos| pos.to_a}
471
527
  table = {}
472
528
  types = elements.map do |elem|
473
529
  table[elem] = ((table.size) +1) unless table.keys.include? elem
474
530
  table[elem]
475
531
  end
476
-
477
- #pp axes_t, poss, types, symprec, angle_tolerance
478
-
479
- #spgnum, spg, hallnum, hall_symbol, t_mat, o_shift,
480
- #rotations, translations, wyckoffs =
481
- # get_dataset(axes_t, poss, types, symprec, angle_tolerance)
482
- dataset = get_dataset(axes_t, poss, types, symprec, angle_tolerance)
483
- rotations = dataset[6]
484
- translations = dataset[7]
485
-
486
- results = []
487
- rotations.size.times do |index|
488
- results << {
489
- :rotation => rotations[index],
490
- :translation => translations[index]
491
- }
492
- end
493
- return results
532
+ hall_num= 0
533
+ dataset = get_dataset(axes_t, poss, types, hall_num, @symprec, @angle_tolerance)
494
534
  end
495
535
 
496
536
  #POSCAR の内容の文字列を生成。
data/test/test_cell.rb CHANGED
@@ -4,16 +4,16 @@
4
4
  require "helper"
5
5
  require 'stringio'
6
6
 
7
- class CrystalCell::Cell
8
- public :symmetry_operations
9
- end
7
+ #class CrystalCell::Cell
8
+ # public :symmetry_operations
9
+ #end
10
10
 
11
11
  class FooCell < CrystalCell::Cell; end
12
12
 
13
13
  class TC_Cell < Test::Unit::TestCase
14
14
  $tolerance = 10 ** (-10)
15
- $symprec = 1.0e-05
16
- $angle_tolerance = -1.0
15
+ #$symprec = 1.0e-05
16
+ #$angle_tolerance = -1.0
17
17
 
18
18
  def setup
19
19
  # 原子のないセル。
@@ -419,15 +419,15 @@ class TC_Cell < Test::Unit::TestCase
419
419
  end
420
420
 
421
421
  def test_equal_lattice_in_delta?
422
- assert_equal( true , @c00.equal_lattice_in_delta?(@c00, 0.001, 0.1) )
423
- assert_equal( true , @c00.equal_lattice_in_delta?(@c02, 0.001, 0.1) )
424
- assert_equal( true , @c00.equal_lattice_in_delta?(@c01, 0.001, 0.1) )
425
- assert_equal( true , @c02.equal_lattice_in_delta?(@c00, 0.001, 0.1) )
426
- assert_equal( true , @c02.equal_lattice_in_delta?(@c02, 0.001, 0.1) )
427
- assert_equal( true , @c02.equal_lattice_in_delta?(@c01, 0.001, 0.1) )
428
- assert_equal( true , @c01.equal_lattice_in_delta?(@c00, 0.001, 0.1) )
429
- assert_equal( true , @c01.equal_lattice_in_delta?(@c02, 0.001, 0.1) )
430
- assert_equal( true , @c01.equal_lattice_in_delta?(@c01, 0.001, 0.1) )
422
+ assert_equal( true , @c00.equal_lattice_in_delta?(@c00, 0.001) )
423
+ assert_equal( true , @c00.equal_lattice_in_delta?(@c02, 0.001) )
424
+ assert_equal( true , @c00.equal_lattice_in_delta?(@c01, 0.001) )
425
+ assert_equal( true , @c02.equal_lattice_in_delta?(@c00, 0.001) )
426
+ assert_equal( true , @c02.equal_lattice_in_delta?(@c02, 0.001) )
427
+ assert_equal( true , @c02.equal_lattice_in_delta?(@c01, 0.001) )
428
+ assert_equal( true , @c01.equal_lattice_in_delta?(@c00, 0.001) )
429
+ assert_equal( true , @c01.equal_lattice_in_delta?(@c02, 0.001) )
430
+ assert_equal( true , @c01.equal_lattice_in_delta?(@c01, 0.001) )
431
431
 
432
432
  end
433
433
 
@@ -471,47 +471,47 @@ class TC_Cell < Test::Unit::TestCase
471
471
  end
472
472
 
473
473
  def test_equal_in_delta?
474
- assert_equal(true , @c00.equal_in_delta?( @c00, 0.001, 0.1, 0.01 ) )
475
- assert_equal(false, @c00.equal_in_delta?( @c01, 0.001, 0.1, 0.01 ) )
476
- assert_equal(false, @c00.equal_in_delta?( @c02, 0.001, 0.1, 0.01 ) )
477
- assert_equal(false, @c00.equal_in_delta?( @c03, 0.001, 0.1, 0.01 ) )
478
- assert_equal(false, @c00.equal_in_delta?( @c04, 0.001, 0.1, 0.01 ) )
479
- assert_equal(false, @c00.equal_in_delta?( @c05, 0.001, 0.1, 0.01 ) )
480
-
481
- assert_equal(false, @c02.equal_in_delta?( @c00, 0.001, 0.1, 0.01 ) )
482
- assert_equal(false, @c02.equal_in_delta?( @c01, 0.001, 0.1, 0.01 ) )
483
- assert_equal(true , @c02.equal_in_delta?( @c02, 0.001, 0.1, 0.01 ) )
484
- assert_equal(true , @c02.equal_in_delta?( @c03, 0.001, 0.1, 0.01 ) )
485
- assert_equal(false, @c02.equal_in_delta?( @c04, 0.001, 0.1, 0.01 ) )
486
- assert_equal(false, @c02.equal_in_delta?( @c05, 0.001, 0.1, 0.01 ) )
487
-
488
- assert_equal(false, @c01.equal_in_delta?( @c00, 0.001, 0.1, 0.01 ) )
489
- assert_equal(true , @c01.equal_in_delta?( @c01, 0.001, 0.1, 0.01 ) )
490
- assert_equal(false, @c01.equal_in_delta?( @c02, 0.001, 0.1, 0.01 ) )
491
- assert_equal(false, @c01.equal_in_delta?( @c03, 0.001, 0.1, 0.01 ) )
492
- assert_equal(false, @c01.equal_in_delta?( @c04, 0.001, 0.1, 0.01 ) )
493
- assert_equal(false, @c01.equal_in_delta?( @c05, 0.001, 0.1, 0.01 ) )
494
-
495
- assert_equal(false, @c03.equal_in_delta?( @c00, 0.001, 0.1, 0.01 ) )
496
- assert_equal(false, @c03.equal_in_delta?( @c01, 0.001, 0.1, 0.01 ) )
497
- assert_equal(true , @c03.equal_in_delta?( @c02, 0.001, 0.1, 0.01 ) )
498
- assert_equal(true , @c03.equal_in_delta?( @c03, 0.001, 0.1, 0.01 ) )
499
- assert_equal(false, @c03.equal_in_delta?( @c04, 0.001, 0.1, 0.01 ) )
500
- assert_equal(false, @c03.equal_in_delta?( @c05, 0.001, 0.1, 0.01 ) )
501
-
502
- assert_equal(false, @c04.equal_in_delta?( @c00, 0.001, 0.1, 0.01 ) )
503
- assert_equal(false, @c04.equal_in_delta?( @c01, 0.001, 0.1, 0.01 ) )
504
- assert_equal(false, @c04.equal_in_delta?( @c02, 0.001, 0.1, 0.01 ) )
505
- assert_equal(false, @c04.equal_in_delta?( @c03, 0.001, 0.1, 0.01 ) )
506
- assert_equal(true , @c04.equal_in_delta?( @c04, 0.001, 0.1, 0.01 ) )
507
- assert_equal(false, @c04.equal_in_delta?( @c05, 0.001, 0.1, 0.01 ) )
508
-
509
- assert_equal(false, @c05.equal_in_delta?( @c00, 0.001, 0.1, 0.01 ) )
510
- assert_equal(false, @c05.equal_in_delta?( @c01, 0.001, 0.1, 0.01 ) )
511
- assert_equal(false, @c05.equal_in_delta?( @c02, 0.001, 0.1, 0.01 ) )
512
- assert_equal(false, @c05.equal_in_delta?( @c03, 0.001, 0.1, 0.01 ) )
513
- assert_equal(false, @c05.equal_in_delta?( @c04, 0.001, 0.1, 0.01 ) )
514
- assert_equal(true , @c05.equal_in_delta?( @c05, 0.001, 0.1, 0.01 ) )
474
+ assert_equal(true , @c00.equal_in_delta?( @c00, 0.001, 0.01 ) )
475
+ assert_equal(false, @c00.equal_in_delta?( @c01, 0.001, 0.01 ) )
476
+ assert_equal(false, @c00.equal_in_delta?( @c02, 0.001, 0.01 ) )
477
+ assert_equal(false, @c00.equal_in_delta?( @c03, 0.001, 0.01 ) )
478
+ assert_equal(false, @c00.equal_in_delta?( @c04, 0.001, 0.01 ) )
479
+ assert_equal(false, @c00.equal_in_delta?( @c05, 0.001, 0.01 ) )
480
+
481
+ assert_equal(false, @c02.equal_in_delta?( @c00, 0.001, 0.01 ) )
482
+ assert_equal(false, @c02.equal_in_delta?( @c01, 0.001, 0.01 ) )
483
+ assert_equal(true , @c02.equal_in_delta?( @c02, 0.001, 0.01 ) )
484
+ assert_equal(true , @c02.equal_in_delta?( @c03, 0.001, 0.01 ) )
485
+ assert_equal(false, @c02.equal_in_delta?( @c04, 0.001, 0.01 ) )
486
+ assert_equal(false, @c02.equal_in_delta?( @c05, 0.001, 0.01 ) )
487
+
488
+ assert_equal(false, @c01.equal_in_delta?( @c00, 0.001, 0.01 ) )
489
+ assert_equal(true , @c01.equal_in_delta?( @c01, 0.001, 0.01 ) )
490
+ assert_equal(false, @c01.equal_in_delta?( @c02, 0.001, 0.01 ) )
491
+ assert_equal(false, @c01.equal_in_delta?( @c03, 0.001, 0.01 ) )
492
+ assert_equal(false, @c01.equal_in_delta?( @c04, 0.001, 0.01 ) )
493
+ assert_equal(false, @c01.equal_in_delta?( @c05, 0.001, 0.01 ) )
494
+
495
+ assert_equal(false, @c03.equal_in_delta?( @c00, 0.001, 0.01 ) )
496
+ assert_equal(false, @c03.equal_in_delta?( @c01, 0.001, 0.01 ) )
497
+ assert_equal(true , @c03.equal_in_delta?( @c02, 0.001, 0.01 ) )
498
+ assert_equal(true , @c03.equal_in_delta?( @c03, 0.001, 0.01 ) )
499
+ assert_equal(false, @c03.equal_in_delta?( @c04, 0.001, 0.01 ) )
500
+ assert_equal(false, @c03.equal_in_delta?( @c05, 0.001, 0.01 ) )
501
+
502
+ assert_equal(false, @c04.equal_in_delta?( @c00, 0.001, 0.01 ) )
503
+ assert_equal(false, @c04.equal_in_delta?( @c01, 0.001, 0.01 ) )
504
+ assert_equal(false, @c04.equal_in_delta?( @c02, 0.001, 0.01 ) )
505
+ assert_equal(false, @c04.equal_in_delta?( @c03, 0.001, 0.01 ) )
506
+ assert_equal(true , @c04.equal_in_delta?( @c04, 0.001, 0.01 ) )
507
+ assert_equal(false, @c04.equal_in_delta?( @c05, 0.001, 0.01 ) )
508
+
509
+ assert_equal(false, @c05.equal_in_delta?( @c00, 0.001, 0.01 ) )
510
+ assert_equal(false, @c05.equal_in_delta?( @c01, 0.001, 0.01 ) )
511
+ assert_equal(false, @c05.equal_in_delta?( @c02, 0.001, 0.01 ) )
512
+ assert_equal(false, @c05.equal_in_delta?( @c03, 0.001, 0.01 ) )
513
+ assert_equal(false, @c05.equal_in_delta?( @c04, 0.001, 0.01 ) )
514
+ assert_equal(true , @c05.equal_in_delta?( @c05, 0.001, 0.01 ) )
515
515
  end
516
516
 
517
517
  def test_equal
@@ -1284,93 +1284,61 @@ class TC_Cell < Test::Unit::TestCase
1284
1284
  assert_in_delta(0.0, result.atoms[1].position[2], $tolerance)
1285
1285
  end
1286
1286
 
1287
- def test_axis_independencies
1288
- unless defined? Getspg
1289
- puts
1290
- puts "test_axis_independencies() is ignored because spglib is not installed."
1291
- return
1292
- end
1293
-
1294
- assert_equal([false, false, false],
1295
- @c10 .axis_independencies($symprec, $angle_tolerance))
1296
- assert_equal([false, false, true ],
1297
- @c11 .axis_independencies($symprec, $angle_tolerance))
1298
- assert_equal([true , true , true ],
1299
- @c12 .axis_independencies($symprec, $angle_tolerance))
1300
- assert_equal([true , true , true ],
1301
- @c13 .axis_independencies($symprec, $angle_tolerance))
1302
- assert_equal([false, false, true ],
1303
- @c14 .axis_independencies($symprec, $angle_tolerance))
1304
- assert_equal([false, true , false],
1305
- @c14b.axis_independencies($symprec, $angle_tolerance))
1306
- assert_equal([true , true , true ],
1307
- @c15 .axis_independencies($symprec, $angle_tolerance))
1308
- assert_equal([false, false, true ],
1309
- @c16 .axis_independencies($symprec, $angle_tolerance))
1310
- end
1311
-
1312
1287
  def test_symmetry_operations
1313
- unless defined? Getspg
1314
- puts
1315
- puts "test_symmetry_operations() is ignored because spglib is not installed."
1316
- return
1317
- end
1318
-
1319
1288
  f13 = 1.0/3.0
1320
1289
 
1321
1290
  #cubic/POSCAR #Pm-3m (221) / m-3m / -P 4 2 3 (517)
1322
1291
  corrects = [
1323
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1324
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----02----
1325
- {:rotation => [[ 0, -1, 0], [ 1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----03----
1326
- {:rotation => [[ 0, 1, 0], [-1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----04----
1327
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----05----
1328
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----06----
1329
- {:rotation => [[ 0, 1, 0], [-1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----07----
1330
- {:rotation => [[ 0, -1, 0], [ 1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----08----
1331
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----09----
1332
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----10----
1333
- {:rotation => [[ 0, -1, 0], [-1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----11----
1334
- {:rotation => [[ 0, 1, 0], [ 1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----12----
1335
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----13----
1336
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----14----
1337
- {:rotation => [[ 0, 1, 0], [ 1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----15----
1338
- {:rotation => [[ 0, -1, 0], [-1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----16----
1339
- {:rotation => [[ 0, 0, 1], [ 1, 0, 0], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----17----
1340
- {:rotation => [[ 0, 0, -1], [-1, 0, 0], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----18----
1341
- {:rotation => [[ 0, 0, 1], [ 0, -1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----19----
1342
- {:rotation => [[ 0, 0, -1], [ 0, 1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----20----
1343
- {:rotation => [[ 0, 0, 1], [-1, 0, 0], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----21----
1344
- {:rotation => [[ 0, 0, -1], [ 1, 0, 0], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----22----
1345
- {:rotation => [[ 0, 0, 1], [ 0, 1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----23----
1346
- {:rotation => [[ 0, 0, -1], [ 0, -1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----24----
1347
- {:rotation => [[ 0, 0, -1], [ 1, 0, 0], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----25----
1348
- {:rotation => [[ 0, 0, 1], [-1, 0, 0], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----26----
1349
- {:rotation => [[ 0, 0, -1], [ 0, -1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----27----
1350
- {:rotation => [[ 0, 0, 1], [ 0, 1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----28----
1351
- {:rotation => [[ 0, 0, -1], [-1, 0, 0], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----29----
1352
- {:rotation => [[ 0, 0, 1], [ 1, 0, 0], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----30----
1353
- {:rotation => [[ 0, 0, -1], [ 0, 1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----31----
1354
- {:rotation => [[ 0, 0, 1], [ 0, -1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----32----
1355
- {:rotation => [[ 0, 1, 0], [ 0, 0, 1], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----33----
1356
- {:rotation => [[ 0, -1, 0], [ 0, 0, -1], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----34----
1357
- {:rotation => [[ 1, 0, 0], [ 0, 0, 1], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----35----
1358
- {:rotation => [[-1, 0, 0], [ 0, 0, -1], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----36----
1359
- {:rotation => [[ 0, -1, 0], [ 0, 0, 1], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----37----
1360
- {:rotation => [[ 0, 1, 0], [ 0, 0, -1], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----38----
1361
- {:rotation => [[-1, 0, 0], [ 0, 0, 1], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----39----
1362
- {:rotation => [[ 1, 0, 0], [ 0, 0, -1], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----40----
1363
- {:rotation => [[ 0, -1, 0], [ 0, 0, -1], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----41----
1364
- {:rotation => [[ 0, 1, 0], [ 0, 0, 1], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----42----
1365
- {:rotation => [[-1, 0, 0], [ 0, 0, -1], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----43----
1366
- {:rotation => [[ 1, 0, 0], [ 0, 0, 1], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----44----
1367
- {:rotation => [[ 0, 1, 0], [ 0, 0, -1], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----45----
1368
- {:rotation => [[ 0, -1, 0], [ 0, 0, 1], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----46----
1369
- {:rotation => [[ 1, 0, 0], [ 0, 0, -1], [ 0, 1, 0]], :translation => [0.0, 0.0, 0.0]}, #----47----
1370
- {:rotation => [[-1, 0, 0], [ 0, 0, 1], [ 0, -1, 0]], :translation => [0.0, 0.0, 0.0]}, #----48----
1292
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1293
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----02----
1294
+ {:rotation => [[ 0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----03----
1295
+ {:rotation => [[ 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----04----
1296
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----05----
1297
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----06----
1298
+ {:rotation => [[ 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----07----
1299
+ {:rotation => [[ 0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----08----
1300
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----09----
1301
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----10----
1302
+ {:rotation => [[ 0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----11----
1303
+ {:rotation => [[ 0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----12----
1304
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----13----
1305
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----14----
1306
+ {:rotation => [[ 0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----15----
1307
+ {:rotation => [[ 0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----16----
1308
+ {:rotation => [[ 0.0, 0.0, 1.0], [ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----17----
1309
+ {:rotation => [[ 0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----18----
1310
+ {:rotation => [[ 0.0, 0.0, 1.0], [ 0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----19----
1311
+ {:rotation => [[ 0.0, 0.0, -1.0], [ 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----20----
1312
+ {:rotation => [[ 0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----21----
1313
+ {:rotation => [[ 0.0, 0.0, -1.0], [ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----22----
1314
+ {:rotation => [[ 0.0, 0.0, 1.0], [ 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----23----
1315
+ {:rotation => [[ 0.0, 0.0, -1.0], [ 0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----24----
1316
+ {:rotation => [[ 0.0, 0.0, -1.0], [ 1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----25----
1317
+ {:rotation => [[ 0.0, 0.0, 1.0], [-1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----26----
1318
+ {:rotation => [[ 0.0, 0.0, -1.0], [ 0.0, -1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----27----
1319
+ {:rotation => [[ 0.0, 0.0, 1.0], [ 0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----28----
1320
+ {:rotation => [[ 0.0, 0.0, -1.0], [-1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----29----
1321
+ {:rotation => [[ 0.0, 0.0, 1.0], [ 1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----30----
1322
+ {:rotation => [[ 0.0, 0.0, -1.0], [ 0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----31----
1323
+ {:rotation => [[ 0.0, 0.0, 1.0], [ 0.0, -1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----32----
1324
+ {:rotation => [[ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----33----
1325
+ {:rotation => [[ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----34----
1326
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----35----
1327
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----36----
1328
+ {:rotation => [[ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----37----
1329
+ {:rotation => [[ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----38----
1330
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----39----
1331
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----40----
1332
+ {:rotation => [[ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----41----
1333
+ {:rotation => [[ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----42----
1334
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----43----
1335
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----44----
1336
+ {:rotation => [[ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----45----
1337
+ {:rotation => [[ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----46----
1338
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 0.0, -1.0], [ 0.0, 1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----47----
1339
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 0.0, 1.0], [ 0.0, -1.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----48----
1371
1340
  ]
1372
-
1373
- results = @c10 .symmetry_operations($symprec, $angle_tolerance)
1341
+ results = @c10 .symmetry_operations
1374
1342
  assert_equal(corrects.size, results.size)
1375
1343
  corrects.size.times do |index|
1376
1344
  assert_equal(corrects[index], results[index])
@@ -1378,126 +1346,211 @@ class TC_Cell < Test::Unit::TestCase
1378
1346
 
1379
1347
  #monoclinic/POSCAR #P2/m (10) / 2/m / -P 2y (57)
1380
1348
  corrects = [
1381
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1382
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----02----
1383
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----03----
1384
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----04----
1349
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1350
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----02----
1351
+ {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----03----
1352
+ {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----04----
1385
1353
  ]
1386
- #pp @c12
1387
- assert_equal(corrects, @c12 .symmetry_operations($symprec, $angle_tolerance)) #monoclinic
1354
+ #pp @c1.02
1355
+ assert_equal(corrects, @c12 .symmetry_operations) #monoclinic
1356
+
1357
+ ## 以下、assert_in_delta に作り変えるのがめんどい。
1358
+ ##orthorhombic/POSCAR #Pmmm (47) / mmm / -P 2 2 (227)
1359
+ #corrects = [
1360
+ # {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1361
+ # {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----02----
1362
+ # {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----03----
1363
+ # {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----04----
1364
+ # {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----05----
1365
+ # {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----06----
1366
+ # {:rotation => [[-1.0, 0.0, 0.0], [ 0.0, 1.0, 0.0], [ 0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----07----
1367
+ # {:rotation => [[ 1.0, 0.0, 0.0], [ 0.0, -1.0, 0.0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----08----
1368
+ #]
1369
+ #assert_equal(corrects, @c13 .symmetry_operations) #orthorhombic
1370
+
1371
+ ##tetragonal-b/POSCAR #P4/mmm (1.023) / 4/mmm/ -P 4 2 (400)
1372
+ #corrects = [
1373
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1374
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----02----
1375
+ # {:rotation => [[ 0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----03----
1376
+ # {:rotation => [[ 0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----04----
1377
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----05----
1378
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----06----
1379
+ # {:rotation => [[ 0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----07----
1380
+ # {:rotation => [[ 0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----08----
1381
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----09----
1382
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----10----
1383
+ # {:rotation => [[ 0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----11----
1384
+ # {:rotation => [[ 0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----12----
1385
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----13----
1386
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----14----
1387
+ # {:rotation => [[ 0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----15----
1388
+ # {:rotation => [[ 0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0]], :translation => [0.0, 0.0, 0.0]}, #----16----
1389
+ #]
1390
+ #assert_equal(corrects, @c14b .symmetry_operations) #tetragonal
1391
+
1392
+ ##tetragonal/POSCAR #P4/mmm (1.023) / 4/mmm/ -P 4 2 (400)
1393
+ #corrects = [
1394
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1395
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----02----
1396
+ # {:rotation => [[ 0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----03----
1397
+ # {:rotation => [[ 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----04----
1398
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----05----
1399
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----06----
1400
+ # {:rotation => [[ 0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----07----
1401
+ # {:rotation => [[ 0.0, -1.0, 0.0], [ 1.0, 0.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----08----
1402
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----09----
1403
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----10----
1404
+ # {:rotation => [[ 0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----11----
1405
+ # {:rotation => [[ 0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----12----
1406
+ # {:rotation => [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----13----
1407
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----14----
1408
+ # {:rotation => [[ 0.0, 1.0, 0.0], [ 1.0, 0.0, 0.0], [0.0, 0.0, -1.0]], :translation => [0.0, 0.0, 0.0]}, #----15----
1409
+ # {:rotation => [[ 0.0, -1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----16----
1410
+ #]
1411
+ #assert_equal(corrects, @c104.symmetry_operations) #tetragonal-b
1412
+
1413
+ ##triclinic/POSCAR #P1.0 (1.0) / 1.0 / P 1.0 (1.0)
1414
+ #corrects = [
1415
+ # {:rotation => [[ 1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1416
+ #]
1417
+ #assert_equal(corrects, @c15 .symmetry_operations) #triclinic
1418
+
1419
+ ##trigonal/POSCAR #P-3m1 (164) / -3m / -P 3 2= (456)
1420
+ #corrects = [
1421
+ # {:rotation => [[ 1.0, 0.0, 0], [ 0.0, 1.0, 0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 0.0]}, #----01----
1422
+ # {:rotation => [[-1.0, 0.0, 0], [ 0.0, -1.0, 0], [ 0.0, 0.0, -1.0]], :translation => [f13, f13, f13]}, #----02----
1423
+ # {:rotation => [[-1.0, -1.0, 0], [ 1.0, 0.0, 0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 1.0]}, #----03----
1424
+ # {:rotation => [[ 1.0, 1.0, 0], [-1.0, 0.0, 0], [ 0.0, 0.0, -1.0]], :translation => [f13, f13, f13]}, #----04----
1425
+ # {:rotation => [[ 0.0, 1.0, 0], [-1.0, -1.0, 0], [ 0.0, 0.0, 1.0]], :translation => [1.0, 0.0, 1.0]}, #----05----
1426
+ # {:rotation => [[ 0.0, -1.0, 0], [ 1.0, 1.0, 0], [ 0.0, 0.0, -1.0]], :translation => [f13, f13, f13]}, #----06----
1427
+ # {:rotation => [[ 0.0, -1.0, 0], [-1.0, 0.0, 0], [ 0.0, 0.0, -1.0]], :translation => [f13, f13, f13]}, #----07----
1428
+ # {:rotation => [[ 0.0, 1.0, 0], [ 1.0, 0.0, 0], [ 0.0, 0.0, 1.0]], :translation => [1.0, 0.0, 1.0]}, #----08----
1429
+ # {:rotation => [[-1.0, 0.0, 0], [ 1.0, 1.0, 0], [ 0.0, 0.0, -1.0]], :translation => [f13, f13, f13]}, #----09----
1430
+ # {:rotation => [[ 1.0, 0.0, 0], [-1.0, -1.0, 0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 1.0]}, #----10----
1431
+ # {:rotation => [[ 1.0, 1.0, 0], [ 0.0, -1.0, 0], [ 0.0, 0.0, -1.0]], :translation => [f13, f13, f13]}, #----11----
1432
+ # {:rotation => [[-1.0, -1.0, 0], [ 0.0, 1.0, 0], [ 0.0, 0.0, 1.0]], :translation => [0.0, 0.0, 1.0]}, #----12----
1433
+ #]
1434
+ #results = @c16.symmetry_operations
1435
+ #corrects.size.times do |i|
1436
+ # 3.times do |x|
1437
+ # 3.times do |y|
1438
+ # assert_in_delta(corrects[i][:rotation][x][y], results[i][:rotation][x][y], $tolerance)
1439
+ # end
1440
+ # end
1441
+ # 3.times do |xyz|
1442
+ # assert_in_delta(corrects[i][:translation][xyz], results[i][:translation][xyz], $tolerance)
1443
+ # end
1444
+ #end
1445
+ end
1388
1446
 
1389
- #orthorhombic/POSCAR #Pmmm (47) / mmm / -P 2 2 (227)
1390
- corrects = [
1391
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1392
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----02----
1393
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----03----
1394
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----04----
1395
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----05----
1396
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----06----
1397
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----07----
1398
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----08----
1399
- ]
1400
- assert_equal(corrects, @c13 .symmetry_operations($symprec, $angle_tolerance)) #orthorhombic
1447
+ def test_spgnum
1448
+ assert_equal(1, @c01.spgnum)
1449
+ assert_equal(221,@c10.spgnum)
1450
+ end
1401
1451
 
1402
- #tetragonal-b/POSCAR #P4/mmm (123) / 4/mmm/ -P 4 2 (400)
1403
- corrects = [
1404
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1405
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----02----
1406
- {:rotation => [[ 0, 0, 1], [ 0, 1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----03----
1407
- {:rotation => [[ 0, 0, -1], [ 0, -1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----04----
1408
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----05----
1409
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----06----
1410
- {:rotation => [[ 0, 0, -1], [ 0, 1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----07----
1411
- {:rotation => [[ 0, 0, 1], [ 0, -1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----08----
1412
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----09----
1413
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----10----
1414
- {:rotation => [[ 0, 0, -1], [ 0, -1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----11----
1415
- {:rotation => [[ 0, 0, 1], [ 0, 1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----12----
1416
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----13----
1417
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----14----
1418
- {:rotation => [[ 0, 0, 1], [ 0, -1, 0], [ 1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----15----
1419
- {:rotation => [[ 0, 0, -1], [ 0, 1, 0], [-1, 0, 0]], :translation => [0.0, 0.0, 0.0]}, #----16----
1420
- ]
1421
- assert_equal(corrects, @c14b .symmetry_operations($symprec, $angle_tolerance)) #tetragonal
1452
+ def test_spg
1453
+ assert_equal('P1', @c01.spg)
1454
+ assert_equal('Pm-3m', @c10.spg)
1455
+ end
1422
1456
 
1423
- #tetragonal/POSCAR #P4/mmm (123) / 4/mmm/ -P 4 2 (400)
1424
- corrects = [
1425
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1426
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----02----
1427
- {:rotation => [[ 0, -1, 0], [ 1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----03----
1428
- {:rotation => [[ 0, 1, 0], [-1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----04----
1429
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----05----
1430
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----06----
1431
- {:rotation => [[ 0, 1, 0], [-1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----07----
1432
- {:rotation => [[ 0, -1, 0], [ 1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----08----
1433
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----09----
1434
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----10----
1435
- {:rotation => [[ 0, -1, 0], [-1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----11----
1436
- {:rotation => [[ 0, 1, 0], [ 1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----12----
1437
- {:rotation => [[-1, 0, 0], [ 0, 1, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----13----
1438
- {:rotation => [[ 1, 0, 0], [ 0, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----14----
1439
- {:rotation => [[ 0, 1, 0], [ 1, 0, 0], [ 0, 0, -1]], :translation => [0.0, 0.0, 0.0]}, #----15----
1440
- {:rotation => [[ 0, -1, 0], [-1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----16----
1441
- ]
1442
- assert_equal(corrects, @c14.symmetry_operations($symprec, $angle_tolerance)) #tetragonal-b
1457
+ def test_hallnum
1458
+ assert_equal(1, @c01.hallnum)
1459
+ assert_equal(517, @c10.hallnum)
1460
+ end
1443
1461
 
1444
- #triclinic/POSCAR #P1 (1) / 1 / P 1 (1)
1445
- corrects = [
1446
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1447
- ]
1448
- assert_equal(corrects, @c15 .symmetry_operations($symprec, $angle_tolerance)) #triclinic
1462
+ def test_hall_symbol
1463
+ assert_equal('P 1', @c01.hall_symbol)
1464
+ assert_equal('-P 4 2 3', @c10.hall_symbol)
1465
+ end
1449
1466
 
1450
- #trigonal/POSCAR #P-3m1 (164) / -3m / -P 3 2= (456)
1451
- corrects = [
1452
- {:rotation => [[ 1, 0, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 0.0]}, #----01----
1453
- {:rotation => [[-1, 0, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [f13, f13, f13]}, #----02----
1454
- {:rotation => [[-1, -1, 0], [ 1, 0, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 1.0]}, #----03----
1455
- {:rotation => [[ 1, 1, 0], [-1, 0, 0], [ 0, 0, -1]], :translation => [f13, f13, f13]}, #----04----
1456
- {:rotation => [[ 0, 1, 0], [-1, -1, 0], [ 0, 0, 1]], :translation => [1.0, 0.0, 1.0]}, #----05----
1457
- {:rotation => [[ 0, -1, 0], [ 1, 1, 0], [ 0, 0, -1]], :translation => [f13, f13, f13]}, #----06----
1458
- {:rotation => [[ 0, -1, 0], [-1, 0, 0], [ 0, 0, -1]], :translation => [f13, f13, f13]}, #----07----
1459
- {:rotation => [[ 0, 1, 0], [ 1, 0, 0], [ 0, 0, 1]], :translation => [1.0, 0.0, 1.0]}, #----08----
1460
- {:rotation => [[-1, 0, 0], [ 1, 1, 0], [ 0, 0, -1]], :translation => [f13, f13, f13]}, #----09----
1461
- {:rotation => [[ 1, 0, 0], [-1, -1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 1.0]}, #----10----
1462
- {:rotation => [[ 1, 1, 0], [ 0, -1, 0], [ 0, 0, -1]], :translation => [f13, f13, f13]}, #----11----
1463
- {:rotation => [[-1, -1, 0], [ 0, 1, 0], [ 0, 0, 1]], :translation => [0.0, 0.0, 1.0]}, #----12----
1464
- ]
1465
- results = @c16.symmetry_operations($symprec, $angle_tolerance)
1466
- corrects.size.times do |i|
1467
- 3.times do |x|
1468
- 3.times do |y|
1469
- assert_in_delta(corrects[i][:rotation][x][y], results[i][:rotation][x][y], $tolerance)
1470
- end
1471
- end
1472
- 3.times do |xyz|
1473
- assert_in_delta(corrects[i][:translation][xyz], results[i][:translation][xyz], $tolerance)
1474
- end
1475
- end
1467
+ #def test_setting
1468
+ # pp @c01.setting
1469
+ # pp @c10.setting
1470
+ #end
1476
1471
 
1477
- #corrects.size.times do |index|
1478
- # 3.times do |i|
1479
- # 3.times do |j|
1480
- # assert_in_delta(
1481
- # corrects[index][:rotation][i][j] %1.0,
1482
- # results[index][:rotation][i][j] %1.0,
1483
- # $tolerance
1484
- # )
1485
- # end
1486
- # end
1472
+ def test_t_mat
1473
+ assert_equal([[-1.0, -1.0, -1.0], [-1.0, 0.0, 0.0], [1.0, 1.0, 0.0]],
1474
+ @c01.t_mat )
1475
+ assert_equal([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]],
1476
+ @c10.t_mat )
1477
+ end
1487
1478
 
1488
- # 3.times do |i|
1489
- # assert_in_delta(
1490
- # corrects[index][:translation][i] % 1.0,
1491
- # results[index][:translation][i] %1.0,
1492
- # $tolerance
1493
- # )
1494
- # end
1495
- #end
1479
+ def test_o_shift
1480
+ assert_equal([0.0, 0.0, 0.0], @c01.o_shift)
1481
+ assert_equal([0.0, 0.0, 0.0], @c10.o_shift)
1482
+ end
1483
+
1484
+ def test_rotations
1485
+ assert_equal([[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]],@c01.rotations)
1486
+ assert_equal(48,@c10.rotations.size)
1487
+ assert_equal([[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]],
1488
+ @c10.rotations[0])
1489
+ assert_equal( [[-1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0]],
1490
+ @c10.rotations[47])
1491
+ end
1492
+
1493
+ def test_translations
1494
+ assert_equal([[0.0, 0.0, 0.0]], @c01.translations)
1495
+ assert_equal(48,@c10.translations.size)
1496
+ assert_equal([0.0, 0.0, 0.0],
1497
+ @c10.translations[0])
1498
+ assert_equal( [ 0.0, 0.0, 0.0],
1499
+ @c10.translations[47])
1496
1500
  end
1497
1501
 
1498
- def dump_povray
1499
- #pp @c01
1500
- ##TODO
1502
+ def test_wyckoffs
1503
+ assert_equal([0,0], @c01.wyckoffs)
1504
+ assert_equal([0], @c10.wyckoffs)
1505
+ end
1506
+
1507
+ def test_brv_lattice
1508
+ result = @c01.brv_lattice
1509
+ assert_in_delta(2.0, result[0][0], $tolerance)
1510
+ assert_in_delta(0.0, result[0][1], $tolerance)
1511
+ assert_in_delta(0.0, result[0][2], $tolerance)
1512
+ assert_in_delta(0.0, result[1][0], $tolerance)
1513
+ assert_in_delta(2.0, result[1][1], $tolerance)
1514
+ assert_in_delta(0.0, result[1][2], $tolerance)
1515
+ assert_in_delta(0.0, result[2][0], $tolerance)
1516
+ assert_in_delta(0.0, result[2][1], $tolerance)
1517
+ assert_in_delta(2.0, result[2][2], $tolerance)
1518
+
1519
+ result = @c10.brv_lattice
1520
+ assert_in_delta(1.0, result[0][0], $tolerance)
1521
+ assert_in_delta(0.0, result[0][1], $tolerance)
1522
+ assert_in_delta(0.0, result[0][2], $tolerance)
1523
+ assert_in_delta(0.0, result[1][0], $tolerance)
1524
+ assert_in_delta(1.0, result[1][1], $tolerance)
1525
+ assert_in_delta(0.0, result[1][2], $tolerance)
1526
+ assert_in_delta(0.0, result[2][0], $tolerance)
1527
+ assert_in_delta(0.0, result[2][1], $tolerance)
1528
+ assert_in_delta(1.0, result[2][2], $tolerance)
1529
+
1501
1530
  end
1502
1531
 
1532
+ def test_brv_types
1533
+ assert_equal([1,2], @c01.brv_types)
1534
+ assert_equal([1 ], @c10.brv_types)
1535
+ end
1536
+
1537
+ def test_brv_positions
1538
+ result = @c01.brv_positions
1539
+ assert_in_delta(0.0, result[0][0], $tolerance)
1540
+ assert_in_delta(0.0, result[0][1], $tolerance)
1541
+ assert_in_delta(0.0, result[0][2], $tolerance)
1542
+ assert_in_delta(0.4, result[1][0], $tolerance)
1543
+ assert_in_delta(0.9, result[1][1], $tolerance)
1544
+ assert_in_delta(0.3, result[1][2], $tolerance)
1545
+
1546
+ result = @c10.brv_positions
1547
+ assert_in_delta(0.0, result[0][0], $tolerance)
1548
+ assert_in_delta(0.0, result[0][1], $tolerance)
1549
+ assert_in_delta(0.0, result[0][2], $tolerance)
1550
+ end
1551
+
1552
+ #def dump_povray
1553
+ # #pp @c01
1554
+ # ##TODO
1555
+ #end
1503
1556
  end
metadata CHANGED
@@ -1,14 +1,14 @@
1
1
  --- !ruby/object:Gem::Specification
2
2
  name: crystalcell
3
3
  version: !ruby/object:Gem::Version
4
- version: 0.0.5
4
+ version: 0.0.6
5
5
  platform: ruby
6
6
  authors:
7
7
  - ippei94da
8
8
  autorequire:
9
9
  bindir: bin
10
10
  cert_chain: []
11
- date: 2016-05-09 00:00:00.000000000 Z
11
+ date: 2016-05-31 00:00:00.000000000 Z
12
12
  dependencies:
13
13
  - !ruby/object:Gem::Dependency
14
14
  name: test-unit