#!/usr/bin/ruby

# Main program for calculating dHmix and GS-structure
#
# Written by k-fleak
#

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


class GroundState
  
  def initialize(project)
    @project = project
    calcComposition
    calcPureEnergy
    calcEnergy # per atom
    calcFormationEnergy
    writeHform
  end
  
  private
  
  def calcComposition
    @compArray = Array.new
    @compArray.push(0.0)
    @compArray.push(1.0)
    Dir.entries("./out.eci-#{@project}").each do |file|
      if FileTest.file?("./out.eci-#{@project}/#{file}") and /cmc.out./ =~ file  and !(/prototype/ =~ file) then
        @compArray.push(file.gsub(/cmc.out./, '').to_f)
      end
    end
    @compArray.sort!
  end
  
  def calcPureEnergy
    @pureE = Hash.new
    input = open("PureEnergy.#{@project}", "r")
    input.each do |inp|
      unless inp.strip.empty? then
        lineArr = inp.strip.split
        @pureE[lineArr[0].to_f] = lineArr[1].to_f
      end
    end
  end
  
  def calcEnergy
    @energy = Hash.new
    parseMCin = ParseMCin.new("MC.in")
    numCell = parseMCin.getNcell
    parseCMC = ParseCMCout.new("./out.eci-#{@project}/cmc.out.prototype")
    numAtomMCcell = parseCMC.getNumAtomMCcell
    numAtomOrigCell = numAtomMCcell / numCell
    @compArray.each do |comp|
      etmp = 0.0
      if comp < 0.00001 then
        etmp = @pureE[0.0] / numAtomOrigCell
      elsif comp > 0.99999 then
        etmp = @pureE[1.0] / numAtomOrigCell
      else
        parse = ParseCMCout.new("./out.eci-#{@project}/cmc.out.#{comp}")
        etmp = parse.getAveEnergy / numAtomMCcell
      end
      @energy[comp] = etmp
    end
  end
  
  def calcFormationEnergy
    hFormArray = Array.new
    @energy.each do |eng|
      comp   = eng[0]
      energy = eng[1]
      segLimit = (@energy[1.0] - @energy[0.0]) * comp + @energy[0.0]
      hForm  = energy - segLimit
      hFormArray.push(["#{comp}    #{hForm} \n"])
    end
    @Hform = hFormArray.sort
  end
  
  def writeHform
    output = open("Hform.eci-#{@project}", "w")
    @Hform.each do |hf|
      output.write(hf)
    end
    output.close
  end
  
end


gs = GroundState.new(ARGV[0])