Class: CrystalCell::Povray::Cell

Inherits:
Cell
  • Object
show all
Defined in:
lib/crystalcell/povray/cell.rb

Constant Summary collapse

RADIUS_RATIO = 
0.3
LATTICE_RADIUS = 
0.1
LATTICE_COLOR = 
[0.50, 0.50, 0.50]
BOND_RADIUS = 
0.05
BOND_COLOR = 
[0.75, 0.75, 0.75]

Instance Attribute Summary

Attributes inherited from Cell

#angle_tolerance, #atoms, #axes, #comment, #element_names, #symprec

Instance Method Summary collapse

Methods inherited from Cell

#==, #add_atom, #atoms_in_supercell, #brv_lattice, #brv_positions, #brv_types, #calc_volume, #cell_of_elements, #center_of_atoms, #delete_atom, #distance, #elements, #equal_atoms_in_delta?, #equal_in_delta?, #equal_lattice_in_delta?, #exchange_axes, #exchange_axes!, #hall_symbol, #hallnum, #initialize, #inverse_axis, #inverse_axis!, #o_shift, #operate, #positions, #reflect, #reflect!, #rotate, #rotate!, #rotations, #select_indices, #set_elements, #setting, #spg, #spgnum, #symmetry_operations, #t_mat, #to_pcell, #translate, #translate!, #translations, #unite, #wyckoffs

Constructor Details

This class inherits a constructor from CrystalCell::Cell

Instance Method Details

#atoms_to_povs(tolerance = 0.0) ⇒ Object

原子を描画するための pov 形式文字列を返す。 周期境界近傍の原子が tolerance 未満ならば、反対側のセル境界にも描画する。



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# File 'lib/crystalcell/povray/cell.rb', line 20

def atoms_to_povs(tolerance = 0.0)
  results = []
  atoms.each do |atom|
    periodic_translations(atom.position, tolerance).each do |translation|
      results << atom_to_pov(atom.translate(translation))
    end
  end
  results
end

#bonds_to_povs(elem0, elem1, min_distance, max_distance) ⇒ Object

原子間の連結棒を描画するための pov 形式文字列を返す。 E.g.,

elem0 = 'O'
elem1 = 'Li'
min_distance = 0.0
max_distance = 1.0

上記の指定の場合、O-O 間かつ距離が 0.0〜1.0 の原子間のみ bond を出力する。



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# File 'lib/crystalcell/povray/cell.rb', line 38

def bonds_to_povs(elem0, elem1, min_distance, max_distance)
  results = []
  cell = self.to_pcell
  cell.find_bonds(elem0, elem1, min_distance, max_distance).each do |pair|
    cart0 = pair[0].to_v3d(self.axes)
    cart1 = pair[1].to_v3d(self.axes)
    midpoint = Mageo::Vector3D.midpoint(cart0, cart1)
    results << Mageo::Cylinder.new(
      [cart0, midpoint], BOND_RADIUS).to_pov(
        CrystalCell::Povray::Element.color(elem0)) + "\n"
    results << Mageo::Cylinder.new(
      [cart1, midpoint], BOND_RADIUS).to_pov(
        CrystalCell::Povray::Element.color(elem1)) + "\n"
  end
  results
end

#lattice_to_povs ⇒ Object

格子の棒を描画するための pov 形式文字列を返す。



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# File 'lib/crystalcell/povray/cell.rb', line 56

def lattice_to_povs
  v000 = Vector3DInternal[ 0.0, 0.0, 0.0 ].to_v3d(self.axes)
  v001 = Vector3DInternal[ 0.0, 0.0, 1.0 ].to_v3d(self.axes)
  v010 = Vector3DInternal[ 0.0, 1.0, 0.0 ].to_v3d(self.axes)
  v011 = Vector3DInternal[ 0.0, 1.0, 1.0 ].to_v3d(self.axes)
  v100 = Vector3DInternal[ 1.0, 0.0, 0.0 ].to_v3d(self.axes)
  v101 = Vector3DInternal[ 1.0, 0.0, 1.0 ].to_v3d(self.axes)
  v110 = Vector3DInternal[ 1.0, 1.0, 0.0 ].to_v3d(self.axes)
  v111 = Vector3DInternal[ 1.0, 1.0, 1.0 ].to_v3d(self.axes)

  results = []
  results << Mageo::Cylinder.new([v000, v001], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v010, v011], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v100, v101], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v110, v111], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v000, v010], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v100, v110], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v001, v011], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v101, v111], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v000, v100], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v001, v101], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v010, v110], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results << Mageo::Cylinder.new([v011, v111], LATTICE_RADIUS).to_pov(LATTICE_COLOR).to_s + "\n"
  results
end

#to_pov ⇒ Object

povray 形式の文字列を返す。



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# File 'lib/crystalcell/povray/cell.rb', line 12

def to_pov
 return atoms_to_pov + bonds_to_pov + lattice_to_pov
end