Class: CAtom

Inherits:
Object show all
Defined in:
lib/lib/crystal/catom.rb

Instance Attribute Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize(arg) ⇒ CAtom

Returns a new instance of CAtom.



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# File 'lib/lib/crystal/catom.rb', line 3

def initialize arg
  if arg.is_a? Atom
    @atom = arg
  else
    @atom = Atom.new(arg)
  end
end

Dynamic Method Handling

This class handles dynamic methods through the method_missing method

#method_missing(*args) ⇒ Object (private) 



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# File 'lib/lib/crystal/catom.rb', line 38

def method_missing *args
  @atom.send(*args)
end

Instance Attribute Details

#atom ⇒ Object (readonly)

Returns the value of attribute atom.



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# File 'lib/lib/crystal/catom.rb', line 2

def atom
  @atom
end

Instance Method Details

#move(v, n) ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 31

def move(v, n) 
  @atom.move @atom.crystal.real(v), n
end

#move!(v, n = 1) ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 28

def move!(v, n = 1)
  @atom.move! @atom.crystal.real(v), n
end

#pos ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 13

def pos 
  @atom.crystal.frac(@atom.pos)
end

#pos=(arg) ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 10

def pos= arg 
  @atom.pos = @atom.crystal.real(arg)
end

#to_s(f = '%8.4f') ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 34

def to_s f = '%8.4f'
  ("%-6s" + "#{f} " * 3) % ([@atom.name] + pos.to_a) + (fixed.nil? ? "" : fixed.map{|v| v ? 0 : 1}.join(" "))
end

#x ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 16

def x() pos[0] end

#x=(p) ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 19

def x=(p) 
  @atom.pos = @atom.crystal.real([p,y,z])
end

#y ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 17

def y() pos[0] end

#y=(p) ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 22

def y=(p) 
  @atom.pos = @atom.crystal.real([x,p,z])
end

#z ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 18

def z() pos[0] end

#z=(p) ⇒ Object 



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# File 'lib/lib/crystal/catom.rb', line 25

def z=(p) 
  @atom.pos = @atom.crystal.real([x,y,p])
end