# Class for generating POSCAR for specified cluster
#
# Written by k-fleak
#

#require "#{ENV["HOME"]}/myRuby/parseSplitClusterOut.rb"
require "./parseSplitClusterOut.rb"


class GetClusterPOSCAR
  
  def initialize(coutFile, clusterIndex)
    @cout = ParseClusterOut.new(coutFile)
    @axis = @cout.getAxis
    @cIndex = clusterIndex
    @cluster = (@cout.getCluster)[clusterIndex]
    @atom = @cout.getAtomPosition
    @numAtom = @atom.size
    start
  end
  
  private
  
  def start
    print "# Cluster-POSCAR : index #{@cIndex} (#{@cluster.size}-body)\n"
    print " 1.0 \n"
    @axis.each do |axis|
      axis.each do |ax|
        print "   #{ax}"
      end
      print "\n"
    end
    print " #{@cluster.size} #{@numAtom - @cluster.size} \n"
    print "Direct \n"
    @cluster.each do |cluster|
      atom = @atom[cluster.to_i]
      print sprintf("%15.11s %15.11s %15.11s", "#{atom[0][0]}", "#{atom[0][1]}", "#{atom[0][2]}")
      print "\n"
      @atom.delete(cluster.to_i)
    end
    @atom.each do |atom|
      print sprintf("%15.11s %15.11s %15.11s", "#{atom[1][0][0]}", "#{atom[1][0][1]}", "#{atom[1][0][2]}")
      print "\n"
    end
    
  end
  
end

gc = GetClusterPOSCAR.new(ARGV[0], ARGV[1].to_i)