Class: VaspUtils::Potcar

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

Overview

Class for dealing with POTCAR.

Defined Under Namespace

Classes: Concatenater

Instance Attribute Summary collapse

Class Method Summary collapse

Instance Method Summary collapse

Constructor Details

#initialize ⇒ Potcar

Returns a new instance of Potcar.



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# File 'lib/vasputils/potcar.rb', line 10

def initialize
  @elements = []
  @enmaxes = []
end

Instance Attribute Details

#elements ⇒ Object (readonly)

Returns the value of attribute elements.



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# File 'lib/vasputils/potcar.rb', line 8

def elements
  @elements
end

#enmaxes ⇒ Object (readonly)

Returns the value of attribute enmaxes.



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# File 'lib/vasputils/potcar.rb', line 8

def enmaxes
  @enmaxes
end

Class Method Details

.load_file(path) ⇒ Object 



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# File 'lib/vasputils/potcar.rb', line 16

def self.load_file(path)
  result = self.new
  #elements = Array.new
  File.open( path, "r" ).each do |line|
    if line =~ /VRHFIN\s*=\s*([A-Za-z]*)/
      result.elements << $1
    elsif line =~ /ENMAX\s*=\s*(\d+\.\d+)/
      result.enmaxes << $1.to_f
    end
  end
  result
end