Contents

#! /usr/bin/env ruby
# coding: utf-8

# Module dearing with KPOINTS.
module Kpoints
	def self.parse(io)
		results = {}
		results[:comment] = io.readline.chomp

		raise "Not automatic generating KPOINTS! 2nd line must be 0." unless io.readline == "0\n"

		line = io.readline
		case line
		when /^m/i; then; results[:type] = :monkhorst
		when /^g/i; then; results[:type] = :gamma_center
		else
			raise "Kpoints module can deal with only monkhorst and gamma-center."
		end

		#pp io.readline.strip.split(/\s+/).map{|i| i.to_i}
		results[:mesh] = io.readline.strip.split(/\s+/).map{|i| i.to_i}
		#pp io.readline.strip.split(/\s+/).map{|i| i.to_f}
		results[:shift] = io.readline.strip.split(/\s+/).map{|i| i.to_f}

		return results
	end

	# 
	def self.load_file(file)
		self.parse(File.open(file, "r"))
	end

	def self.dump(data, io)
		io.puts "Automatic mesh"
		io.puts "0"
		io.puts data[:type].to_s.capitalize
		io.puts data[:mesh].join(" ")
		io.puts data[:shift].join(" ")
	end
end

Version data entries

4 entries across 4 versions & 1 rubygems

Version	Path
vasputils-0.0.3	lib/vasputils/kpoints.rb
vasputils-0.0.2	lib/vasputils/kpoints.rb
vasputils-0.0.1	lib/vasputils/kpoints.rb
vasputils-0.0.0	lib/vasputils/kpoints.rb