# Class for parsing vasp log file
#
# Written by k-fleak
#

class ParseVaspLog
  
  def initialize(filename)
    @input = open(filename, "r")
    @input2 = open(filename, "r")
    checkCalcCondition
    parseData
  end
  
  def getFinalE0
    @e0Array[(@e0Array.size) - 1]
  end
  
  def getNumIonicStep
    @nswArray[(@nswArray.size) - 1]
  end
  
  def getConvergence
    @converge
  end
  
  private
  
  def checkCalcCondition
    @converge = "FALSE"
    @input.each do |lines|
      if /reached required accuracy/ =~ lines then
        @converge = "TRUE"
      end
    end
  end
  
  def parseData
    @e0Array = Array.new()
    @nswArray = Array.new()
    @input2.each do |lines|
      if /E0=/ =~ lines then
        lineArr = lines.strip.split
        energyIndex = lineArr.index("E0=") + 1
        @e0Array.push(lineArr[energyIndex].to_f)
        @nswArray.push(lineArr[0])
      end
    end
  end
        
  
  
end

#parse = ParseVaspLog.new(ARGV[0])
#p parse.getFinalE0

#if open("log.relax4", "r") then
#  p "hoge"
#end