Class: VaspUtils::Potcar::Concatenater

Inherits:
Object
  • Object
show all
Defined in:
lib/vasputils/potcar/concatenater.rb

Defined Under Namespace

Classes: NoPotcarError

Instance Method Summary collapse

Constructor Details

#initialize(potcar_path, elem_potcar) ⇒ Concatenater

‘potcar_path’ indicates a storage directory of POTCARs. ‘elem_potcar’ indicates a correspondence between element symbol and prior POTCAR as Hash.



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# File 'lib/vasputils/potcar/concatenater.rb', line 15

def initialize(potcar_path, elem_potcar)
  @potcar_path = potcar_path
  @elem_potcar = elem_potcar
end

Instance Method Details

#dump(elements, io = nil) ⇒ Object

Concatenate POTCARs. Write to io if defined Return string if io is nil.



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# File 'lib/vasputils/potcar/concatenater.rb', line 23

def dump(elements, io = nil)
  result = elements.map { |elem|
    raise NoPotcarError unless @elem_potcar.include? elem
    filename = @potcar_path + "/" + @elem_potcar[elem] + "/POTCAR"
    File.read filename
  }.join("")

  if io # is defined
    io.print result
  else
    return result
  end
end